-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathmonomers.cif
More file actions
4232 lines (4232 loc) · 209 KB
/
Copy pathmonomers.cif
File metadata and controls
4232 lines (4232 loc) · 209 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
data_ALA
#
_chem_comp.id ALA
_chem_comp.name ALANINE
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C3 H7 N O2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 89.093
_chem_comp.one_letter_code A
_chem_comp.three_letter_code ALA
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
_chem_comp.pdbx_pcm Y
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
ALA N N N 0 1 N N N Y Y N 2.281 26.213 12.804 -0.966 0.493 1.500 N ALA 1
ALA CA CA C 0 1 N N S Y N N 1.169 26.942 13.411 0.257 0.418 0.692 CA ALA 2
ALA C C C 0 1 N N N Y N Y 1.539 28.344 13.874 -0.094 0.017 -0.716 C ALA 3
ALA O O O 0 1 N N N Y N Y 2.709 28.647 14.114 -1.056 -0.682 -0.923 O ALA 4
ALA CB CB C 0 1 N N N N N N 0.601 26.143 14.574 1.204 -0.620 1.296 CB ALA 5
ALA OXT OXT O 0 1 N Y N Y N Y 0.523 29.194 13.997 0.661 0.439 -1.742 OXT ALA 6
ALA H H H 0 1 N N N Y Y N 2.033 25.273 12.493 -1.383 -0.425 1.482 H ALA 7
ALA H2 HN2 H 0 1 N Y N Y Y N 3.080 26.184 13.436 -0.676 0.661 2.452 H2 ALA 8
ALA HA HA H 0 1 N N N Y N N 0.399 27.067 12.613 0.746 1.392 0.682 HA ALA 9
ALA HB1 1HB H 0 1 N N N N N N -0.247 26.699 15.037 1.459 -0.330 2.316 HB1 ALA 10
ALA HB2 2HB H 0 1 N N N N N N 0.308 25.110 14.270 0.715 -1.594 1.307 HB2 ALA 11
ALA HB3 3HB H 0 1 N N N N N N 1.384 25.876 15.321 2.113 -0.676 0.697 HB3 ALA 12
ALA HXT HXT H 0 1 N Y N Y N Y 0.753 30.069 14.286 0.435 0.182 -2.647 HXT ALA 13
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
ALA N CA SING N N 1
ALA N H SING N N 2
ALA N H2 SING N N 3
ALA CA C SING N N 4
ALA CA CB SING N N 5
ALA CA HA SING N N 6
ALA C O DOUB N N 7
ALA C OXT SING N N 8
ALA CB HB1 SING N N 9
ALA CB HB2 SING N N 10
ALA CB HB3 SING N N 11
ALA OXT HXT SING N N 12
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
ALA SMILES ACDLabs 10.04 "O=C(O)C(N)C"
ALA SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)C(O)=O"
ALA SMILES CACTVS 3.341 "C[CH](N)C(O)=O"
ALA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N"
ALA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N"
ALA InChI InChI 1.03 "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"
ALA InChIKey InChI 1.03 QNAYBMKLOCPYGJ-REOHCLBHSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
ALA "SYSTEMATIC NAME" ACDLabs 10.04 L-alanine
ALA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopropanoic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ALA "Create component" 1999-07-08 RCSB
ALA "Modify descriptor" 2011-06-04 RCSB
ALA "Modify backbone" 2023-11-03 PDBE
ALA "Modify PCM" 2024-09-27 PDBE
#
_pdbx_chem_comp_pcm.pcm_id 1
_pdbx_chem_comp_pcm.comp_id ALA
_pdbx_chem_comp_pcm.modified_residue_id LYS
_pdbx_chem_comp_pcm.type Alanylation
_pdbx_chem_comp_pcm.category "Amino acid"
_pdbx_chem_comp_pcm.position "Amino-acid side chain"
_pdbx_chem_comp_pcm.polypeptide_position "Any position"
_pdbx_chem_comp_pcm.comp_id_linking_atom C
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom NZ
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ?
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ?
#
data_ARG
#
_chem_comp.id ARG
_chem_comp.name ARGININE
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C6 H15 N4 O2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 1
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 175.209
_chem_comp.one_letter_code R
_chem_comp.three_letter_code ARG
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2"
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
_chem_comp.pdbx_pcm Y
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
ARG N N N 0 1 N N N Y Y N 69.812 14.685 89.810 -0.469 1.110 -0.993 N ARG 1
ARG CA CA C 0 1 N N S Y N N 70.052 14.573 91.280 0.004 2.294 -1.708 CA ARG 2
ARG C C C 0 1 N N N Y N Y 71.542 14.389 91.604 -0.907 2.521 -2.901 C ARG 3
ARG O O O 0 1 N N N Y N Y 72.354 14.342 90.659 -1.827 1.789 -3.242 O ARG 4
ARG CB CB C 0 1 N N N N N N 69.227 13.419 91.854 1.475 2.150 -2.127 CB ARG 5
ARG CG CG C 0 1 N N N N N N 67.722 13.607 91.686 1.745 1.017 -3.130 CG ARG 6
ARG CD CD C 0 1 N N N N N N 66.952 12.344 92.045 3.210 0.954 -3.557 CD ARG 7
ARG NE NE N 0 1 N N N N N N 67.307 11.224 91.178 4.071 0.726 -2.421 NE ARG 8
ARG CZ CZ C 0 1 N N N N N N 66.932 9.966 91.380 5.469 0.624 -2.528 CZ ARG 9
ARG NH1 NH1 N 0 1 N N N N N N 66.176 9.651 92.421 6.259 0.404 -1.405 NH1 ARG 10
ARG NH2 NH2 N 1 1 N N N N N N 67.344 9.015 90.554 6.078 0.744 -3.773 NH2 ARG 11
ARG OXT OXT O 0 1 N Y N Y N Y 71.901 14.320 92.798 -0.588 3.659 -3.574 OXT ARG 12
ARG H H H 0 1 N N N Y Y N 68.822 14.807 89.594 -0.058 0.903 -0.109 H ARG 13
ARG H2 HN2 H 0 1 N Y N Y Y N 70.205 13.888 89.308 -1.024 0.452 -1.494 H2 ARG 14
ARG HA HA H 0 1 N N N Y N N 69.728 15.528 91.756 -0.103 3.152 -1.034 HA ARG 15
ARG HB2 1HB H 0 1 N N N N N N 69.554 12.445 91.420 2.086 1.988 -1.230 HB2 ARG 16
ARG HB3 2HB H 0 1 N N N N N N 69.486 13.241 92.923 1.814 3.099 -2.563 HB3 ARG 17
ARG HG2 1HG H 0 1 N N N N N N 67.355 14.485 92.266 1.136 1.170 -4.029 HG2 ARG 18
ARG HG3 2HG H 0 1 N N N N N N 67.468 13.958 90.658 1.447 0.054 -2.698 HG3 ARG 19
ARG HD2 1HD H 0 1 N N N N N N 67.083 12.081 93.120 3.348 0.133 -4.269 HD2 ARG 20
ARG HD3 2HD H 0 1 N N N N N N 65.851 12.525 92.042 3.505 1.880 -4.062 HD3 ARG 21
ARG HE HE H 0 1 N N N N N N 68.324 11.220 91.100 3.674 0.627 -1.479 HE ARG 22
ARG HH11 1HH1 H 0 0 N N N N N N 65.888 8.684 92.576 7.271 0.331 -1.484 HH11 ARG 23
ARG HH12 2HH1 H 0 0 N N N N N N 65.339 10.234 92.397 5.858 0.307 -0.476 HH12 ARG 24
ARG HH21 1HH2 H 0 0 N N N N N N 67.926 9.257 89.752 5.530 0.906 -4.614 HH21 ARG 25
ARG HH22 2HH2 H 0 0 N N N N N N 67.056 8.048 90.709 7.088 0.675 -3.874 HH22 ARG 26
ARG HXT HXT H 0 1 N Y N Y N Y 72.822 14.206 92.998 -1.149 3.855 -4.355 HXT ARG 27
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
ARG N CA SING N N 1
ARG N H SING N N 2
ARG N H2 SING N N 3
ARG CA C SING N N 4
ARG CA CB SING N N 5
ARG CA HA SING N N 6
ARG C O DOUB N N 7
ARG C OXT SING N N 8
ARG CB CG SING N N 9
ARG CB HB2 SING N N 10
ARG CB HB3 SING N N 11
ARG CG CD SING N N 12
ARG CG HG2 SING N N 13
ARG CG HG3 SING N N 14
ARG CD NE SING N N 15
ARG CD HD2 SING N N 16
ARG CD HD3 SING N N 17
ARG NE CZ SING N N 18
ARG NE HE SING N N 19
ARG CZ NH1 SING N N 20
ARG CZ NH2 DOUB N N 21
ARG NH1 HH11 SING N N 22
ARG NH1 HH12 SING N N 23
ARG NH2 HH21 SING N N 24
ARG NH2 HH22 SING N N 25
ARG OXT HXT SING N N 26
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
ARG SMILES ACDLabs 10.04 "O=C(O)C(N)CCCN\C(=[NH2+])N"
ARG SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCNC(N)=[NH2+])C(O)=O"
ARG SMILES CACTVS 3.341 "N[CH](CCCNC(N)=[NH2+])C(O)=O"
ARG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N"
ARG SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)CNC(=[NH2+])N"
ARG InChI InChI 1.03 "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1"
ARG InChIKey InChI 1.03 ODKSFYDXXFIFQN-BYPYZUCNSA-O
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
ARG "SYSTEMATIC NAME" ACDLabs 10.04 "amino{[(4S)-4-amino-4-carboxybutyl]amino}methaniminium"
ARG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ARG "Create component" 1999-07-08 RCSB
ARG "Modify descriptor" 2011-06-04 RCSB
ARG "Modify backbone" 2023-11-03 PDBE
ARG "Modify PCM" 2024-09-27 PDBE
#
loop_
_pdbx_chem_comp_pcm.pcm_id
_pdbx_chem_comp_pcm.comp_id
_pdbx_chem_comp_pcm.modified_residue_id
_pdbx_chem_comp_pcm.type
_pdbx_chem_comp_pcm.category
_pdbx_chem_comp_pcm.position
_pdbx_chem_comp_pcm.polypeptide_position
_pdbx_chem_comp_pcm.comp_id_linking_atom
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
1 ARG ASP Arginylation "Amino acid" "Amino-acid side chain" "Any position" N CG ? ?
2 ARG CYS Arginylation "Amino acid" "Amino-acid side chain" "Any position" CZ SG ? ?
#
data_ASN
#
_chem_comp.id ASN
_chem_comp.name ASPARAGINE
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C4 H8 N2 O3"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 132.118
_chem_comp.one_letter_code N
_chem_comp.three_letter_code ASN
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
_chem_comp.pdbx_pcm Y
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
ASN N N N 0 1 N N N Y Y N 15.295 16.641 19.776 -0.293 1.686 0.094 N ASN 1
ASN CA CA C 0 1 N N S Y N N 15.702 17.913 20.397 -0.448 0.292 -0.340 CA ASN 2
ASN C C C 0 1 N N N Y N Y 14.630 18.500 21.234 -1.846 -0.179 -0.031 C ASN 3
ASN O O O 0 1 N N N Y N Y 14.949 19.152 22.234 -2.510 0.402 0.794 O ASN 4
ASN CB CB C 0 1 N N N N N N 16.088 18.882 19.297 0.562 -0.588 0.401 CB ASN 5
ASN CG CG C 0 1 N N N N N N 17.262 18.512 18.462 1.960 -0.197 -0.002 CG ASN 6
ASN OD1 OD1 O 0 1 N N N N N N 18.123 17.705 18.780 2.132 0.697 -0.804 OD1 ASN 7
ASN ND2 ND2 N 0 1 N N N N N N 17.281 19.172 17.284 3.019 -0.841 0.527 ND2 ASN 8
ASN OXT OXT O 0 1 N Y N Y N Y 13.386 18.353 20.865 -2.353 -1.243 -0.673 OXT ASN 9
ASN H H H 0 1 N N N Y Y N 16.048 16.284 19.223 -0.904 2.297 -0.427 H ASN 10
ASN H2 HN2 H 0 1 N Y N Y Y N 15.064 15.980 20.490 -0.453 1.776 1.086 H2 ASN 11
ASN HA HA H 0 1 N N N Y N N 16.555 17.716 21.063 -0.270 0.223 -1.413 HA ASN 12
ASN HB2 1HB H 0 1 N N N N N N 15.224 18.966 18.622 0.442 -0.451 1.476 HB2 ASN 13
ASN HB3 2HB H 0 1 N N N N N N 16.323 19.842 19.779 0.389 -1.633 0.146 HB3 ASN 14
ASN HD21 1HD2 H 0 0 N N N N N N 18.021 19.008 16.631 2.881 -1.556 1.168 HD21 ASN 15
ASN HD22 2HD2 H 0 0 N N N N N N 16.555 19.824 17.065 3.919 -0.590 0.268 HD22 ASN 16
ASN HXT HXT H 0 1 N Y N Y N Y 12.819 18.813 21.473 -3.254 -1.508 -0.441 HXT ASN 17
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
ASN N CA SING N N 1
ASN N H SING N N 2
ASN N H2 SING N N 3
ASN CA C SING N N 4
ASN CA CB SING N N 5
ASN CA HA SING N N 6
ASN C O DOUB N N 7
ASN C OXT SING N N 8
ASN CB CG SING N N 9
ASN CB HB2 SING N N 10
ASN CB HB3 SING N N 11
ASN CG OD1 DOUB N N 12
ASN CG ND2 SING N N 13
ASN ND2 HD21 SING N N 14
ASN ND2 HD22 SING N N 15
ASN OXT HXT SING N N 16
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
ASN SMILES ACDLabs 12.01 "O=C(N)CC(N)C(=O)O"
ASN InChI InChI 1.03 "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1"
ASN InChIKey InChI 1.03 DCXYFEDJOCDNAF-REOHCLBHSA-N
ASN SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(N)=O)C(O)=O"
ASN SMILES CACTVS 3.370 "N[CH](CC(N)=O)C(O)=O"
ASN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H](C(=O)O)N)C(=O)N"
ASN SMILES "OpenEye OEToolkits" 1.7.2 "C(C(C(=O)O)N)C(=O)N"
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
ASN "SYSTEMATIC NAME" ACDLabs 12.01 L-asparagine
ASN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ASN "Create component" 1999-07-08 EBI
ASN "Modify leaving atom flag" 2010-12-17 RCSB
ASN "Modify descriptor" 2011-06-04 RCSB
ASN "Modify leaving atom flag" 2011-08-05 RCSB
ASN "Other modification" 2014-11-11 RCSB
ASN "Modify backbone" 2023-11-03 PDBE
ASN "Modify PCM" 2024-09-27 PDBE
#
loop_
_pdbx_chem_comp_pcm.pcm_id
_pdbx_chem_comp_pcm.comp_id
_pdbx_chem_comp_pcm.modified_residue_id
_pdbx_chem_comp_pcm.type
_pdbx_chem_comp_pcm.category
_pdbx_chem_comp_pcm.position
_pdbx_chem_comp_pcm.polypeptide_position
_pdbx_chem_comp_pcm.comp_id_linking_atom
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
1 ASN CYS Asparaginylation "Amino acid" "Amino-acid side chain" "Any position" CG SG ? ?
2 ASN SER Asparaginylation "Amino acid" "Amino-acid side chain" "Any position" CG OG ? ?
#
data_ASP
#
_chem_comp.id ASP
_chem_comp.name "ASPARTIC ACID"
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C4 H7 N O4"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 133.103
_chem_comp.one_letter_code D
_chem_comp.three_letter_code ASP
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
_chem_comp.pdbx_pcm Y
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
ASP N N N 0 1 N N N Y Y N 33.487 17.736 39.094 -0.317 1.688 0.066 N ASP 1
ASP CA CA C 0 1 N N S Y N N 34.909 17.506 38.709 -0.470 0.286 -0.344 CA ASP 2
ASP C C C 0 1 N N N Y N Y 34.993 16.527 37.537 -1.868 -0.180 -0.029 C ASP 3
ASP O O O 0 1 N N N Y N Y 36.106 16.031 37.261 -2.534 0.415 0.786 O ASP 4
ASP CB CB C 0 1 N N N N N N 35.682 16.954 39.915 0.539 -0.580 0.413 CB ASP 5
ASP CG CG C 0 1 N N N N N N 35.231 15.544 40.306 1.938 -0.195 0.004 CG ASP 6
ASP OD1 OD1 O 0 1 N N N N N N 35.793 14.986 41.279 2.109 0.681 -0.810 OD1 ASP 7
ASP OD2 OD2 O 0 1 N N N N N N 34.327 14.999 39.631 2.992 -0.826 0.543 OD2 ASP 8
ASP OXT OXT O 0 1 N Y N Y N Y 33.935 16.265 36.913 -2.374 -1.256 -0.652 OXT ASP 9
ASP H H H 0 1 N N N Y Y N 33.448 18.377 39.860 -0.928 2.289 -0.467 H ASP 10
ASP H2 HN2 H 0 1 N Y N Y Y N 32.988 18.117 38.315 -0.478 1.795 1.056 H2 ASP 11
ASP HA HA H 0 1 N N N Y N N 35.356 18.461 38.395 -0.292 0.199 -1.416 HA ASP 12
ASP HB2 HB1 H 0 1 N N N N N N 36.751 16.919 39.657 0.419 -0.425 1.485 HB2 ASP 13
ASP HB3 HB2 H 0 1 N N N N N N 35.515 17.623 40.772 0.367 -1.630 0.176 HB3 ASP 14
ASP HD2 HD2 H 0 1 N N N N N N 34.155 14.130 39.974 3.869 -0.545 0.250 HD2 ASP 15
ASP HXT HXT H 0 1 N Y N Y N Y 34.122 15.645 36.218 -3.275 -1.517 -0.416 HXT ASP 16
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
ASP N CA SING N N 1
ASP N H SING N N 2
ASP N H2 SING N N 3
ASP CA C SING N N 4
ASP CA CB SING N N 5
ASP CA HA SING N N 6
ASP C O DOUB N N 7
ASP C OXT SING N N 8
ASP CB CG SING N N 9
ASP CB HB2 SING N N 10
ASP CB HB3 SING N N 11
ASP CG OD1 DOUB N N 12
ASP CG OD2 SING N N 13
ASP OD2 HD2 SING N N 14
ASP OXT HXT SING N N 15
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
ASP SMILES ACDLabs 12.01 "O=C(O)CC(N)C(=O)O"
ASP SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(O)=O)C(O)=O"
ASP SMILES CACTVS 3.370 "N[CH](CC(O)=O)C(O)=O"
ASP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H](C(=O)O)N)C(=O)O"
ASP SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)N)C(=O)O"
ASP InChI InChI 1.03 "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1"
ASP InChIKey InChI 1.03 CKLJMWTZIZZHCS-REOHCLBHSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
ASP "SYSTEMATIC NAME" ACDLabs 12.01 "L-aspartic acid"
ASP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanylbutanedioic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ASP "Create component" 1999-07-08 EBI
ASP "Modify leaving atom flag" 2011-01-28 RCSB
ASP "Modify descriptor" 2011-06-04 RCSB
ASP "Modify backbone" 2023-11-03 PDBE
ASP "Modify PCM" 2024-09-27 PDBE
#
_pdbx_chem_comp_pcm.pcm_id 1
_pdbx_chem_comp_pcm.comp_id ASP
_pdbx_chem_comp_pcm.modified_residue_id THR
_pdbx_chem_comp_pcm.type Aspartylation
_pdbx_chem_comp_pcm.category "Amino acid"
_pdbx_chem_comp_pcm.position "Amino-acid side chain"
_pdbx_chem_comp_pcm.polypeptide_position "Any position"
_pdbx_chem_comp_pcm.comp_id_linking_atom CG
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom OG1
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ?
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ?
#
data_CYS
#
_chem_comp.id CYS
_chem_comp.name CYSTEINE
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C3 H7 N O2 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces BTC
_chem_comp.formula_weight 121.158
_chem_comp.one_letter_code C
_chem_comp.three_letter_code CYS
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
_chem_comp.pdbx_pcm Y
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
CYS N N N 0 1 N N N Y Y N 22.585 13.716 37.715 1.585 0.483 -0.081 N CYS 1
CYS CA CA C 0 1 N N R Y N N 22.372 13.468 39.168 0.141 0.450 0.186 CA CYS 2
CYS C C C 0 1 N N N Y N Y 21.806 14.686 39.893 -0.095 0.006 1.606 C CYS 3
CYS O O O 0 1 N N N Y N Y 22.614 15.553 40.277 0.685 -0.742 2.143 O CYS 4
CYS CB CB C 0 1 N N N N N N 23.683 13.019 39.828 -0.533 -0.530 -0.774 CB CYS 5
CYS SG SG S 0 1 N N N N N N 25.202 13.440 38.921 -0.247 0.004 -2.484 SG CYS 6
CYS OXT OXT O 0 1 N Y N Y N Y 20.565 14.747 40.076 -1.174 0.443 2.275 OXT CYS 7
CYS H H H 0 1 N N N Y Y N 22.963 12.902 37.230 1.928 -0.454 0.063 H CYS 8
CYS H2 HN2 H 0 1 N Y N Y Y N 23.171 14.537 37.565 1.693 0.682 -1.065 H2 CYS 9
CYS HA HA H 0 1 N N N Y N N 21.614 12.654 39.253 -0.277 1.446 0.042 HA CYS 10
CYS HB2 1HB H 0 1 N N N N N N 23.739 13.412 40.869 -0.114 -1.526 -0.630 HB2 CYS 11
CYS HB3 2HB H 0 1 N N N N N N 23.651 11.923 40.031 -1.604 -0.554 -0.575 HB3 CYS 12
CYS HG HG H 0 1 N N N N N N 26.013 13.162 39.329 -0.904 -0.965 -3.145 HG CYS 13
CYS HXT HXT H 0 1 N Y N Y N Y 20.212 15.505 40.527 -1.326 0.158 3.186 HXT CYS 14
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
CYS N CA SING N N 1
CYS N H SING N N 2
CYS N H2 SING N N 3
CYS CA C SING N N 4
CYS CA CB SING N N 5
CYS CA HA SING N N 6
CYS C O DOUB N N 7
CYS C OXT SING N N 8
CYS CB SG SING N N 9
CYS CB HB2 SING N N 10
CYS CB HB3 SING N N 11
CYS SG HG SING N N 12
CYS OXT HXT SING N N 13
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
CYS SMILES ACDLabs 10.04 "O=C(O)C(N)CS"
CYS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS)C(O)=O"
CYS SMILES CACTVS 3.341 "N[CH](CS)C(O)=O"
CYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S"
CYS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S"
CYS InChI InChI 1.03 "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"
CYS InChIKey InChI 1.03 XUJNEKJLAYXESH-REOHCLBHSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
CYS "SYSTEMATIC NAME" ACDLabs 10.04 L-cysteine
CYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-sulfanyl-propanoic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CYS "Create component" 1999-07-08 RCSB
CYS "Modify descriptor" 2011-06-04 RCSB
CYS "Modify backbone" 2023-11-03 PDBE
CYS "Modify PCM" 2024-09-27 PDBE
#
loop_
_pdbx_chem_comp_pcm.pcm_id
_pdbx_chem_comp_pcm.comp_id
_pdbx_chem_comp_pcm.modified_residue_id
_pdbx_chem_comp_pcm.type
_pdbx_chem_comp_pcm.category
_pdbx_chem_comp_pcm.position
_pdbx_chem_comp_pcm.polypeptide_position
_pdbx_chem_comp_pcm.comp_id_linking_atom
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
1 CYS CYS Cysteinylation "Amino acid" "Amino-acid side chain" "Any position" SG SG PTM-0415 ?
2 CYS ZRF Cysteinylation "Amino acid" "Amino-acid side chain" "Any position" N CB2 ? ?
#
data_GLN
#
_chem_comp.id GLN
_chem_comp.name GLUTAMINE
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C5 H10 N2 O3"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 146.144
_chem_comp.one_letter_code Q
_chem_comp.three_letter_code GLN
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
_chem_comp.pdbx_pcm Y
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
GLN N N N 0 1 N N N Y Y N -12.869 34.883 120.983 1.858 -0.148 1.125 N GLN 1
GLN CA CA C 0 1 N N S Y N N -12.048 35.305 119.985 0.517 0.451 1.112 CA GLN 2
GLN C C C 0 1 N N N Y N Y -10.724 35.797 120.549 -0.236 0.022 2.344 C GLN 3
GLN O O O 0 1 N N N Y N Y -9.691 35.852 119.806 -0.005 -1.049 2.851 O GLN 4
GLN CB CB C 0 1 N N N N N N -12.660 36.476 119.161 -0.236 -0.013 -0.135 CB GLN 5
GLN CG CG C 0 1 N N N N N N -13.110 37.658 120.071 0.529 0.421 -1.385 CG GLN 6
GLN CD CD C 0 1 N N N N N N -13.701 38.830 119.321 -0.213 -0.036 -2.614 CD GLN 7
GLN OE1 OE1 O 0 1 N N N N N N -14.715 38.686 118.658 -1.252 -0.650 -2.500 OE1 GLN 8
GLN NE2 NE2 N 0 1 N N N N N N -13.069 39.999 119.445 0.277 0.236 -3.839 NE2 GLN 9
GLN OXT OXT O 0 1 N Y N Y N Y -10.665 36.169 121.753 -1.165 0.831 2.878 OXT GLN 10
GLN H H H 0 1 N N N Y Y N -13.756 34.553 120.604 1.729 -1.148 1.137 H GLN 11
GLN H2 HN2 H 0 1 N Y N Y Y N -13.004 35.604 121.691 2.286 0.078 0.240 H2 GLN 12
GLN HA HA H 0 1 N N N Y N N -11.902 34.421 119.320 0.605 1.537 1.099 HA GLN 13
GLN HB2 1HB H 0 1 N N N N N N -11.958 36.821 118.366 -0.324 -1.100 -0.122 HB2 GLN 14
GLN HB3 2HB H 0 1 N N N N N N -13.496 36.121 118.514 -1.231 0.431 -0.144 HB3 GLN 15
GLN HG2 1HG H 0 1 N N N N N N -13.818 37.299 120.853 0.617 1.508 -1.398 HG2 GLN 16
GLN HG3 2HG H 0 1 N N N N N N -12.266 37.994 120.717 1.524 -0.023 -1.375 HG3 GLN 17
GLN HE21 1HE2 H 0 0 N N N N N N -12.221 40.119 119.999 -0.200 -0.058 -4.630 HE21 GLN 18
GLN HE22 2HE2 H 0 0 N N N N N N -13.467 40.789 118.939 1.109 0.727 -3.930 HE22 GLN 19
GLN HXT HXT H 0 1 N Y N Y N Y -9.838 36.476 122.105 -1.649 0.556 3.669 HXT GLN 20
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
GLN N CA SING N N 1
GLN N H SING N N 2
GLN N H2 SING N N 3
GLN CA C SING N N 4
GLN CA CB SING N N 5
GLN CA HA SING N N 6
GLN C O DOUB N N 7
GLN C OXT SING N N 8
GLN CB CG SING N N 9
GLN CB HB2 SING N N 10
GLN CB HB3 SING N N 11
GLN CG CD SING N N 12
GLN CG HG2 SING N N 13
GLN CG HG3 SING N N 14
GLN CD OE1 DOUB N N 15
GLN CD NE2 SING N N 16
GLN NE2 HE21 SING N N 17
GLN NE2 HE22 SING N N 18
GLN OXT HXT SING N N 19
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
GLN SMILES ACDLabs 10.04 "O=C(N)CCC(N)C(=O)O"
GLN SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(N)=O)C(O)=O"
GLN SMILES CACTVS 3.341 "N[CH](CCC(N)=O)C(O)=O"
GLN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)[C@@H](C(=O)O)N"
GLN SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)C(C(=O)O)N"
GLN InChI InChI 1.03 "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1"
GLN InChIKey InChI 1.03 ZDXPYRJPNDTMRX-VKHMYHEASA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
GLN "SYSTEMATIC NAME" ACDLabs 10.04 L-glutamine
GLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2,5-diamino-5-oxo-pentanoic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GLN "Create component" 1999-07-08 EBI
GLN "Modify descriptor" 2011-06-04 RCSB
GLN "Modify backbone" 2023-11-03 PDBE
GLN "Modify PCM" 2024-09-27 PDBE
#
_pdbx_chem_comp_pcm.pcm_id 1
_pdbx_chem_comp_pcm.comp_id GLN
_pdbx_chem_comp_pcm.modified_residue_id CYS
_pdbx_chem_comp_pcm.type Glutaminylation
_pdbx_chem_comp_pcm.category "Amino acid"
_pdbx_chem_comp_pcm.position "Amino-acid side chain"
_pdbx_chem_comp_pcm.polypeptide_position "Any position"
_pdbx_chem_comp_pcm.comp_id_linking_atom CD
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom SG
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ?
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ?
#
data_GLU
#
_chem_comp.id GLU
_chem_comp.name "GLUTAMIC ACID"
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C5 H9 N O4"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 147.129
_chem_comp.one_letter_code E
_chem_comp.three_letter_code GLU
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
_chem_comp.pdbx_pcm Y
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
GLU N N N 0 1 N N N Y Y N 88.261 -7.660 -9.990 1.199 1.867 -0.117 N GLU 1
GLU CA CA C 0 1 N N S Y N N 87.744 -7.276 -11.334 1.138 0.515 0.453 CA GLU 2
GLU C C C 0 1 N N N Y N Y 88.474 -6.030 -11.811 2.364 -0.260 0.041 C GLU 3
GLU O O O 0 1 N N N Y N Y 88.969 -5.292 -10.943 3.010 0.096 -0.916 O GLU 4
GLU CB CB C 0 1 N N N N N N 86.234 -7.012 -11.267 -0.113 -0.200 -0.062 CB GLU 5
GLU CG CG C 0 1 N N N N N N 85.437 -8.194 -10.746 -1.360 0.517 0.461 CG GLU 6
GLU CD CD C 0 1 N N N N N N 83.937 -7.944 -10.707 -2.593 -0.187 -0.046 CD GLU 7
GLU OE1 OE1 O 0 1 N N N N N N 83.425 -7.140 -11.520 -2.485 -1.161 -0.753 OE1 GLU 8
GLU OE2 OE2 O 0 1 N N N N N N 83.260 -8.567 -9.862 -3.811 0.269 0.287 OE2 GLU 9
GLU OXT OXT O 0 1 N Y N Y N Y 88.543 -5.801 -13.033 2.737 -1.345 0.737 OXT GLU 10
GLU H H H 0 1 N N N Y Y N 87.785 -8.479 -9.671 1.237 1.834 -1.125 H GLU 11
GLU H2 HN2 H 0 1 N Y N Y Y N 89.241 -7.847 -10.051 0.421 2.427 0.197 H2 GLU 12
GLU HA HA H 0 1 N N N Y N N 87.920 -8.099 -12.043 1.098 0.580 1.540 HA GLU 13
GLU HB2 HB1 H 0 1 N N N N N N 86.064 -6.160 -10.592 -0.117 -0.187 -1.152 HB2 GLU 14
GLU HB3 HB2 H 0 1 N N N N N N 85.881 -6.781 -12.283 -0.113 -1.231 0.289 HB3 GLU 15
GLU HG2 HG1 H 0 1 N N N N N N 85.624 -9.052 -11.408 -1.357 0.504 1.551 HG2 GLU 16
GLU HG3 HG2 H 0 1 N N N N N N 85.775 -8.411 -9.722 -1.360 1.548 0.109 HG3 GLU 17
GLU HE2 HE2 H 0 1 N N N N N N 82.345 -8.328 -9.951 -4.571 -0.215 -0.062 HE2 GLU 18
GLU HXT HXT H 0 1 N Y N Y N Y 89.022 -4.994 -13.178 3.530 -1.809 0.435 HXT GLU 19
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
GLU N CA SING N N 1
GLU N H SING N N 2
GLU N H2 SING N N 3
GLU CA C SING N N 4
GLU CA CB SING N N 5
GLU CA HA SING N N 6
GLU C O DOUB N N 7
GLU C OXT SING N N 8
GLU CB CG SING N N 9
GLU CB HB2 SING N N 10
GLU CB HB3 SING N N 11
GLU CG CD SING N N 12
GLU CG HG2 SING N N 13
GLU CG HG3 SING N N 14
GLU CD OE1 DOUB N N 15
GLU CD OE2 SING N N 16
GLU OE2 HE2 SING N N 17
GLU OXT HXT SING N N 18
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
GLU SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(=O)O"
GLU SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCC(O)=O)C(O)=O"
GLU SMILES CACTVS 3.370 "N[CH](CCC(O)=O)C(O)=O"
GLU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)[C@@H](C(=O)O)N"
GLU SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)C(C(=O)O)N"
GLU InChI InChI 1.03 "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1"
GLU InChIKey InChI 1.03 WHUUTDBJXJRKMK-VKHMYHEASA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
GLU "SYSTEMATIC NAME" ACDLabs 12.01 "L-glutamic acid"
GLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanylpentanedioic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GLU "Create component" 1999-07-08 EBI
GLU "Modify leaving atom flag" 2011-01-28 RCSB
GLU "Other modification" 2011-02-09 RCSB
GLU "Modify descriptor" 2011-06-04 RCSB
GLU "Modify backbone" 2023-11-03 PDBE
GLU "Modify PCM" 2024-09-27 PDBE
#
loop_
_pdbx_chem_comp_pcm.pcm_id
_pdbx_chem_comp_pcm.comp_id
_pdbx_chem_comp_pcm.modified_residue_id
_pdbx_chem_comp_pcm.type
_pdbx_chem_comp_pcm.category
_pdbx_chem_comp_pcm.position
_pdbx_chem_comp_pcm.polypeptide_position
_pdbx_chem_comp_pcm.comp_id_linking_atom
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
1 GLU GLU Glutamylation "Amino acid" "Amino-acid side chain" "Any position" N CD PTM-0479 ?
2 GLU LYS Glutamylation "Amino acid" "Amino-acid side chain" "Any position" CD NZ ? ?
3 GLU CYS Glutamylation "Amino acid" "Amino-acid side chain" "Any position" CD SG ? ?
4 GLU THR Glutamylation "Amino acid" "Amino-acid side chain" "Any position" CD OG1 ? ?
#