Receptor
PDB id Resolution Class Description Source Keywords
5D5Q 2.5 Å EC: 2.7.7.- HCGB FROM METHANOCALDOCOCCUS JANNASCHII WITH THE PYRIDINOL D FROM FEGP COFACTOR OF [FE]-HYDROGENASE METHANOCALDOCOCCUS JANNASCHII GUANYLYLTRANSFERASE TRANSFERASE
Ref.: TOWARDS ARTIFICIAL METHANOGENESIS: BIOSYNTHESIS OF [FE]-HYDROGENASE COFACTOR AND CHARACTERIZATION OF T SEMI-SYNTHETIC HYDROGENASE. FARADAY DISCUSS. V. 198 37 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
57O A:201;
B:201;
C:201;
D:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
197.188 C9 H11 N O4 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WB0 1.91 Å EC: 2.7.7.- HCGB FROM METHANOCALDOCOCCUS JANNASCHII IN COMPLEX WITH LIGH DECOMPOSED FEGP COFACTOR OF [FE]-HYDROGENASE METHANOCALDOCOCCUS JANNASCHII GTP-BINDING DOMAIN GUANYLYLTRANSFERASE TRANSFERASE
Ref.: IDENTIFICATION OF THE HCGB ENZYME IN [FE]-HYDROGENASE-COFACTOR BIOSYNTHESIS. ANGEW.CHEM.INT.ED.ENGL. V. 52 12555 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 3WB2 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 3WB0 - FEG C19 H23 N6 O11 P Cc1c(nc(c(....
3 5D5Q - 57O C9 H11 N O4 Cc1c(nc(c(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3WB2 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 3WB0 - FEG C19 H23 N6 O11 P Cc1c(nc(c(....
3 5D5Q - 57O C9 H11 N O4 Cc1c(nc(c(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3WB2 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 3WB0 - FEG C19 H23 N6 O11 P Cc1c(nc(c(....
3 5D5Q - 57O C9 H11 N O4 Cc1c(nc(c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 57O; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 57O 1 1
2 9KH 0.416667 0.975
Similar Ligands (3D)
Ligand no: 1; Ligand: 57O; Similar ligands found: 725
No: Ligand Similarity coefficient
1 61M 0.9509
2 5OF 0.9508
3 F34 0.9501
4 NLA 0.9499
5 BDP 0.9487
6 IAC 0.9484
7 MQB 0.9483
8 TSR 0.9475
9 NVU 0.9462
10 2CZ 0.9454
11 ARP 0.9448
12 NBG 0.9446
13 GCU 0.9439
14 IBM 0.9438
15 GCB 0.9435
16 EVA 0.9424
17 BGC 0.9406
18 NOK 0.9399
19 APS 0.9392
20 NAG 0.9385
21 GLC 0.9382
22 GAL 0.9377
23 M3Q 0.9373
24 9PY 0.9361
25 YTX 0.9361
26 3RI 0.9361
27 KBG 0.9354
28 DHY 0.9351
29 NPA 0.9342
30 0LH 0.9337
31 MIG 0.9333
32 SHG 0.9333
33 FXH 0.9328
34 QM1 0.9315
35 3C4 0.9312
36 LGC 0.9297
37 7MX 0.9295
38 OMD 0.9294
39 HQ9 0.9294
40 HPT 0.9278
41 2SX 0.9270
42 EMZ 0.9270
43 GCS 0.9268
44 IOS 0.9258
45 5WU 0.9257
46 ZON 0.9256
47 QMS 0.9254
48 4ME 0.9253
49 BK9 0.9251
50 4XV 0.9249
51 790 0.9246
52 AY4 0.9244
53 P84 0.9243
54 GC2 0.9242
55 LIP 0.9242
56 LYL 0.9241
57 6HP 0.9232
58 2C2 0.9232
59 OA3 0.9231
60 PFB 0.9225
61 F5C 0.9224
62 HA5 0.9222
63 15L 0.9221
64 8GK 0.9219
65 FA3 0.9216
66 6DP 0.9210
67 IPD 0.9205
68 H7Y 0.9205
69 4XS 0.9203
70 SBK 0.9200
71 ONR 0.9198
72 JXZ 0.9198
73 S24 0.9198
74 G3F 0.9197
75 TNX 0.9197
76 PRZ 0.9196
77 8U3 0.9195
78 MNP 0.9191
79 EOL 0.9191
80 LDP 0.9186
81 2CL 0.9185
82 TSS 0.9175
83 N3W 0.9175
84 HHT 0.9169
85 3MG 0.9165
86 NGW 0.9162
87 SYA 0.9161
88 JV4 0.9157
89 IFG 0.9154
90 IOP 0.9152
91 F52 0.9150
92 GLT 0.9149
93 505 0.9149
94 SRO 0.9147
95 NQH 0.9146
96 AIN 0.9144
97 JXW 0.9142
98 GZQ 0.9142
99 JTH 0.9141
100 ODO 0.9140
101 DQA 0.9140
102 C9E 0.9134
103 ICB 0.9134
104 2LY 0.9131
105 NBV 0.9128
106 BG6 0.9128
107 DJN 0.9128
108 8S0 0.9128
109 FWD 0.9127
110 CCV 0.9124
111 NGT 0.9121
112 XQI 0.9118
113 CIP 0.9117
114 KP6 0.9117
115 G1P 0.9116
116 GC3 0.9115
117 GCW 0.9112
118 NDG 0.9110
119 MS9 0.9105
120 JYT 0.9105
121 BEU 0.9102
122 293 0.9102
123 CR1 0.9101
124 9BF 0.9097
125 2K8 0.9096
126 0F9 0.9095
127 CN0 0.9095
128 NCV 0.9093
129 GFP 0.9093
130 EGR 0.9092
131 NOJ 0.9091
132 G6P 0.9087
133 NFM 0.9086
134 LTM 0.9083
135 67Y 0.9083
136 S3B 0.9080
137 PA1 0.9079
138 42J 0.9077
139 T6Z 0.9076
140 0JD 0.9074
141 GPM 0.9074
142 GP1 0.9074
143 AX3 0.9071
144 E7R 0.9068
145 MYI 0.9066
146 3HP 0.9066
147 LNR 0.9065
148 23J 0.9065
149 4HP 0.9064
150 YO5 0.9064
151 ALL 0.9063
152 8W9 0.9062
153 6FZ 0.9062
154 EPR 0.9061
155 SHA 0.9059
156 LZ2 0.9058
157 MAN 0.9056
158 MHK 0.9056
159 CLU 0.9054
160 I4D 0.9053
161 EV0 0.9052
162 DHK 0.9052
163 BMA 0.9051
164 LCN 0.9051
165 AS3 0.9047
166 AEH 0.9046
167 PMP 0.9045
168 PLP PMP 0.9043
169 PLR 0.9043
170 L7T 0.9042
171 R9S 0.9040
172 CFA 0.9040
173 ASO 0.9040
174 KG1 0.9038
175 BCU 0.9038
176 RM1 0.9037
177 K2P 0.9036
178 512 0.9036
179 GDL 0.9033
180 GT0 0.9033
181 IJZ 0.9033
182 9F8 0.9031
183 K3Q 0.9031
184 N8Y 0.9031
185 JND 0.9031
186 OIA 0.9027
187 8XL 0.9025
188 KGK 0.9023
189 BY5 0.9021
190 60Q 0.9021
191 94B 0.9021
192 NOY 0.9020
193 PXP 0.9019
194 PLP 0.9018
195 BNT 0.9017
196 ALN 0.9017
197 AFR 0.9016
198 XEN 0.9015
199 FOT 0.9014
200 C2Y 0.9013
201 DC5 0.9013
202 B2J 0.9012
203 3R6 0.9012
204 OHP 0.9012
205 UAN 0.9005
206 ISD 0.9005
207 E35 0.9005
208 UFO 0.9004
209 92P 0.9004
210 2EC 0.9002
211 8XQ 0.8998
212 9R5 0.8995
213 948 0.8995
214 L99 0.8995
215 S3C 0.8993
216 UFV 0.8992
217 DOR 0.8991
218 ORO 0.8990
219 JXK 0.8990
220 IFL 0.8990
221 ASC 0.8988
222 GLG 0.8987
223 NGO 0.8984
224 261 0.8984
225 GIV 0.8982
226 BSX 0.8980
227 TRP 0.8980
228 ALE 0.8977
229 I59 0.8974
230 G2F 0.8973
231 3DO 0.8973
232 X1P 0.8972
233 091 0.8972
234 2LT 0.8970
235 8WT 0.8970
236 86L 0.8970
237 JZ4 0.8968
238 DEW 0.8968
239 BB4 0.8967
240 L21 0.8967
241 SAF 0.8967
242 PRY 0.8966
243 FA6 0.8966
244 15A 0.8964
245 FA1 0.8964
246 BPY 0.8963
247 GRX 0.8961
248 BM3 0.8961
249 GCV 0.8958
250 Q6T 0.8957
251 AEG 0.8957
252 KFH 0.8956
253 0FK 0.8956
254 4B0 0.8956
255 4OG 0.8954
256 8ZE 0.8952
257 LTN 0.8952
258 2H5 0.8949
259 KED 0.8949
260 54X 0.8948
261 2FY 0.8947
262 42C 0.8946
263 ZZ2 0.8946
264 1QP 0.8944
265 PXM 0.8943
266 3LJ 0.8943
267 4Z4 0.8942
268 NGA 0.8941
269 DNF 0.8941
270 AMR 0.8941
271 5NS 0.8941
272 J9Q 0.8938
273 DTR 0.8937
274 QIC 0.8937
275 AKH 0.8935
276 1XA 0.8934
277 ICO 0.8933
278 GL1 0.8932
279 6VD 0.8932
280 KYA 0.8932
281 GDE 0.8930
282 149 0.8929
283 4AA 0.8929
284 3IL 0.8929
285 R9Y 0.8927
286 9GP 0.8925
287 E7Z 0.8924
288 GOX 0.8923
289 GLF 0.8922
290 HA7 0.8920
291 S7B 0.8919
292 2FG 0.8919
293 HJP 0.8916
294 3GC 0.8915
295 A2G 0.8915
296 94E 0.8912
297 SOE 0.8911
298 4SX 0.8911
299 MMS 0.8910
300 2ZQ 0.8907
301 GTR 0.8905
302 H33 0.8904
303 MP5 0.8899
304 ADA 0.8898
305 2LP 0.8897
306 WOO 0.8897
307 GLP 0.8897
308 I2E 0.8893
309 HNQ 0.8893
310 N2I 0.8893
311 TAG 0.8893
312 15N 0.8892
313 9FQ 0.8892
314 XFE 0.8892
315 209 0.8891
316 UEG 0.8890
317 3Y7 0.8890
318 MR1 0.8890
319 PXL 0.8889
320 MIF 0.8888
321 CTE 0.8887
322 UQ 0.8885
323 PYU 0.8883
324 5WY 0.8882
325 9UL 0.8882
326 HKD 0.8877
327 S7G 0.8875
328 TQU 0.8874
329 CSN 0.8872
330 FP1 0.8872
331 KJ5 0.8871
332 GLA 0.8871
333 QUS 0.8868
334 IPT 0.8867
335 3N4 0.8866
336 DNC 0.8865
337 M3S 0.8865
338 TYL 0.8864
339 VXX 0.8863
340 SNG 0.8863
341 TZM 0.8862
342 5NE 0.8861
343 2AL 0.8861
344 A9P 0.8860
345 NCD 0.8859
346 BDI 0.8859
347 C2U 0.8855
348 GSY 0.8854
349 4KL 0.8854
350 GV9 0.8853
351 DBH 0.8852
352 5NI 0.8850
353 B4O 0.8849
354 PH2 0.8848
355 VNL 0.8848
356 MBG 0.8846
357 5RN 0.8846
358 6CS 0.8846
359 QBM 0.8846
360 2O6 0.8845
361 KIA 0.8844
362 V55 0.8843
363 EYV 0.8842
364 I3A 0.8841
365 IV2 0.8841
366 EV3 0.8840
367 1GN 0.8839
368 ZWZ 0.8837
369 LOG 0.8836
370 4NC 0.8834
371 ZB1 0.8834
372 3IT 0.8834
373 YOF 0.8834
374 GXL 0.8834
375 CWS 0.8833
376 7VS 0.8833
377 NID 0.8833
378 54Z 0.8832
379 SWA 0.8832
380 EXD 0.8830
381 PHE 0.8828
382 KIB 0.8827
383 GZL 0.8827
384 SYR 0.8825
385 W8G 0.8825
386 GL4 0.8824
387 M0Q 0.8824
388 EYA 0.8821
389 ZZZ 0.8821
390 TFU 0.8819
391 PRF 0.8819
392 JR2 0.8818
393 HHH 0.8817
394 5RO 0.8817
395 SQ7 0.8817
396 1LN 0.8816
397 GLS 0.8815
398 DAH 0.8815
399 RVE 0.8814
400 X04 0.8814
401 7ME 0.8813
402 EXL 0.8813
403 GXY 0.8813
404 BGP 0.8813
405 HHR 0.8813
406 3Z8 0.8812
407 FRU 0.8810
408 KIF 0.8810
409 DTE 0.8810
410 K68 0.8810
411 8HC 0.8809
412 M02 0.8808
413 X0V 0.8806
414 K5W 0.8804
415 BNX 0.8802
416 Z5P 0.8802
417 EYM 0.8800
418 EXR 0.8800
419 LAO 0.8799
420 89J 0.8797
421 LKA 0.8796
422 GF4 0.8796
423 DHC 0.8796
424 DFB 0.8795
425 HSX 0.8795
426 2LB 0.8794
427 2KU 0.8793
428 CBF 0.8793
429 LZM 0.8792
430 ABF 0.8792
431 QSH 0.8790
432 V1T 0.8790
433 NTZ 0.8789
434 DHS 0.8788
435 S8A 0.8788
436 QH3 0.8786
437 ZXD 0.8785
438 X6X 0.8782
439 SJ5 0.8780
440 FE DB1 0.8778
441 JXN 0.8776
442 173 0.8775
443 78U 0.8775
444 GAF 0.8773
445 XIY 0.8773
446 4AV 0.8773
447 F0J 0.8772
448 INE 0.8771
449 7D2 0.8770
450 S0G 0.8770
451 1AL 0.8770
452 5RG 0.8769
453 0W8 0.8769
454 7ZE 0.8768
455 KTA 0.8764
456 KTW 0.8763
457 SKM 0.8763
458 0P6 0.8760
459 QY9 0.8760
460 IFM 0.8759
461 AC2 0.8759
462 JF2 0.8759
463 NDM 0.8758
464 HMH 0.8758
465 FK8 0.8756
466 GYP 0.8756
467 TYE 0.8756
468 GL2 0.8755
469 DIE 0.8755
470 B62 0.8755
471 SDF 0.8755
472 289 0.8754
473 NIY 0.8753
474 NSG 0.8753
475 GLO 0.8752
476 CTS 0.8752
477 5XC 0.8752
478 MAG 0.8752
479 3HA 0.8751
480 BPS 0.8751
481 3AL 0.8750
482 HLZ 0.8750
483 8VR 0.8748
484 THM 0.8748
485 A7W 0.8747
486 APZ 0.8747
487 G4D 0.8746
488 YIO 0.8746
489 5WX 0.8744
490 DMJ 0.8744
491 FGZ 0.8742
492 JYK 0.8742
493 54G 0.8741
494 M4T 0.8740
495 SOR 0.8740
496 9FE 0.8739
497 GL5 0.8739
498 6XI 0.8739
499 CLZ 0.8738
500 7WR 0.8738
501 KOJ 0.8738
502 HBO 0.8737
503 A13 0.8736
504 GTQ 0.8734
505 VOH 0.8734
506 M1P 0.8734
507 D07 0.8733
508 LT2 0.8732
509 1X7 0.8731
510 EKZ 0.8730
511 44V 0.8729
512 Q88 0.8729
513 3A9 0.8729
514 M1E 0.8729
515 OSB 0.8729
516 M6P 0.8728
517 DBX 0.8728
518 D1X 0.8727
519 1FF 0.8727
520 4FA 0.8727
521 7FF 0.8727
522 67X 0.8723
523 34D 0.8723
524 1U6 0.8722
525 B2Y 0.8721
526 BDF 0.8721
527 0W1 0.8720
528 JY2 0.8720
529 M4B 0.8720
530 TVP 0.8720
531 IYR 0.8716
532 GL7 0.8715
533 PAC 0.8713
534 XXG 0.8712
535 JYW 0.8712
536 2MN 0.8711
537 TXW 0.8711
538 QIF 0.8710
539 24B 0.8710
540 ESI 0.8709
541 L13 0.8708
542 SQ4 0.8708
543 I4B 0.8708
544 MFU 0.8707
545 DIU 0.8707
546 FPL 0.8706
547 AEF 0.8705
548 SR1 0.8704
549 6NT 0.8704
550 SLY 0.8702
551 M4E 0.8702
552 AMG 0.8702
553 ZIQ 0.8699
554 YRL 0.8699
555 T9G 0.8699
556 2KA 0.8699
557 EYK 0.8698
558 DHB 0.8698
559 SFU 0.8696
560 2ZM 0.8696
561 FLV 0.8693
562 HXX 0.8691
563 2DL 0.8691
564 3C2 0.8691
565 OTD 0.8690
566 HQD 0.8690
567 HQJ 0.8689
568 BZ3 0.8688
569 SYG 0.8688
570 9ZE 0.8687
571 SYV 0.8687
572 JKZ 0.8686
573 CIY 0.8684
574 3FH 0.8684
575 2A7 0.8684
576 MJ5 0.8684
577 M5H 0.8683
578 MQG 0.8682
579 MXD 0.8682
580 ZZ8 0.8682
581 CH8 0.8682
582 2F8 0.8682
583 30G 0.8681
584 MO8 0.8681
585 URC 0.8680
586 7Q1 0.8679
587 HPP 0.8678
588 HDH 0.8678
589 G5V 0.8677
590 INO 0.8675
591 7QS 0.8675
592 TL6 0.8672
593 RBJ 0.8670
594 A9O 0.8669
595 PDC 0.8667
596 GOG 0.8667
597 KBB 0.8667
598 7MK 0.8660
599 MNM 0.8660
600 PZI 0.8660
601 8TX 0.8660
602 0HN 0.8659
603 TEP 0.8659
604 MMA 0.8658
605 772 0.8658
606 MT5 0.8657
607 F12 0.8657
608 MCO 0.8654
609 GWM 0.8653
610 3C1 0.8653
611 IFP 0.8651
612 YIH 0.8650
613 MVL 0.8649
614 8NX 0.8649
615 JVN 0.8648
616 PPT 0.8647
617 DGJ 0.8645
618 4TU 0.8644
619 MUR 0.8642
620 3C7 0.8640
621 CIT 0.8640
622 AAN 0.8638
623 B57 0.8637
624 3DM 0.8636
625 SY4 0.8636
626 IPB 0.8634
627 6LW 0.8632
628 3NY 0.8629
629 4FH 0.8629
630 QZ8 0.8629
631 KW8 0.8629
632 F6P 0.8628
633 RP5 0.8628
634 P0P 0.8627
635 28N 0.8627
636 YSO 0.8624
637 3VW 0.8624
638 5O5 0.8624
639 PMF 0.8624
640 OXZ 0.8624
641 KJY 0.8623
642 AZF 0.8623
643 TLM 0.8622
644 7M6 0.8620
645 JP2 0.8618
646 SDD 0.8617
647 ZZT 0.8615
648 AHC 0.8614
649 FBU 0.8614
650 AVI 0.8613
651 5VL 0.8613
652 4HC 0.8612
653 4WF 0.8611
654 AHR 0.8611
655 VC2 0.8610
656 0HO 0.8610
657 2TQ 0.8609
658 BP3 0.8608
659 HMU 0.8607
660 HBI 0.8607
661 P9P 0.8606
662 PD2 0.8606
663 1F1 0.8606
664 N7I 0.8606
665 CKX 0.8605
666 NYL 0.8605
667 TWO 0.8604
668 XX2 0.8602
669 NCT 0.8600
670 R8Y 0.8598
671 9TW 0.8598
672 7I2 0.8598
673 KFN 0.8597
674 ABI 0.8596
675 RH1 0.8596
676 YIE 0.8596
677 GI3 0.8595
678 9LI 0.8595
679 9MG 0.8595
680 MSR 0.8594
681 4GP 0.8594
682 1N4 0.8593
683 YKG 0.8592
684 SMN 0.8591
685 MWP 0.8590
686 SVD 0.8589
687 717 0.8586
688 BIO 0.8586
689 K32 0.8586
690 CHB 0.8585
691 2XX 0.8582
692 HCI 0.8581
693 AKG 0.8580
694 SXS 0.8579
695 6ME 0.8576
696 FLC 0.8575
697 HNK 0.8574
698 2V0 0.8572
699 HX3 0.8568
700 68A 0.8566
701 HPS 0.8566
702 MAJ 0.8563
703 BE2 0.8561
704 SYC 0.8560
705 DX3 0.8556
706 NTM 0.8556
707 JAW 0.8554
708 AW5 0.8554
709 FYU 0.8554
710 V6F 0.8552
711 M6Z 0.8551
712 TYR 0.8548
713 B85 0.8547
714 9RW 0.8547
715 DQU 0.8543
716 93K 0.8542
717 8WO 0.8536
718 HHS 0.8534
719 3N1 0.8531
720 ENO 0.8531
721 BPW 0.8530
722 AH8 0.8524
723 MYJ 0.8513
724 2HO 0.8511
725 DGL 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WB0; Ligand: FEG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3wb0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WB0; Ligand: FEG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3wb0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WB0; Ligand: FEG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3wb0.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WB0; Ligand: FEG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3wb0.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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