Receptor
PDB id Resolution Class Description Source Keywords
4MR9 2.35 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA( RECEPTOR BOUND TO THE ANTAGONIST SCH50911 HOMO SAPIENS HETERODIMERIC PROTEIN COMPLEX VENUS FLYTRAP MODULE NEUROTRRECEPTOR SIGNALING PROTEIN-ANTAGONIST COMPLEX
Ref.: STRUCTURAL MECHANISM OF LIGAND ACTIVATION IN HUMAN RECEPTOR. NATURE V. 504 254 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG FUC MAN C:1;
 Invalid;
 none;
 submit data
n/a n/a
2BX A:501;
 Valid;
 none;
 submit data
173.21 C8 H15 N O3 CC1(C...
NAG FUC D:1;
 Invalid;
 none;
 submit data
367.351 n/a O=C(N...
NAG A:502;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MS4 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA( RECEPTOR BOUND TO THE AGONIST BACLOFEN HOMO SAPIENS HETERODIMERIC PROTEIN COMPLEX VENUS FLYTRAP MODULE NEUROTRRECEPTOR SIGNALING PROTEIN-AGONIST COMPLEX
Ref.: STRUCTURAL MECHANISM OF LIGAND ACTIVATION IN HUMAN RECEPTOR. NATURE V. 504 254 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4MR7 - 2BV C18 H28 Cl2 N O3 P C[C@@H](c1....
2 4MQF - 2BQ C9 H12 Cl N O4 S c1cc(ccc1[....
3 4MS1 - 381 C10 H22 N O2 P C1CCC(CC1)....
4 4MS4 - 2C0 C10 H12 Cl N O2 c1cc(ccc1[....
5 4MR8 - 2BW C8 H20 N O4 P CCOC(OCC)P....
6 4MS3 - ABU C4 H9 N O2 C(CC(=O)O)....
7 4MR9 - 2BX C8 H15 N O3 CC1(CO[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2BX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2BX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2BX; Similar ligands found: 667
No: Ligand Similarity coefficient
1 TYL 0.9512
2 AEG 0.9500
3 LUQ 0.9493
4 4HP 0.9434
5 TYR 0.9380
6 MSR 0.9344
7 DZA 0.9340
8 4FA 0.9324
9 HHH 0.9303
10 YRL 0.9291
11 HC4 0.9290
12 L14 0.9267
13 A5E 0.9264
14 GWM 0.9255
15 OGA 0.9251
16 BNF 0.9251
17 RBJ 0.9224
18 5WZ 0.9219
19 0HN 0.9216
20 CPZ 0.9214
21 RAT 0.9200
22 6FZ 0.9196
23 TYE 0.9192
24 PHU 0.9191
25 152 0.9190
26 DHY 0.9190
27 PH3 0.9189
28 SSC 0.9189
29 LDP 0.9165
30 1F1 0.9162
31 88L 0.9162
32 AEF 0.9160
33 SNU 0.9155
34 6NT 0.9155
35 3A9 0.9154
36 F4K 0.9152
37 9ZE 0.9151
38 BNL 0.9150
39 4WL 0.9145
40 5NI 0.9143
41 2ZM 0.9143
42 AKG 0.9140
43 S7J 0.9137
44 2QC 0.9132
45 449 0.9128
46 ANN 0.9126
47 S2G 0.9125
48 PIY 0.9124
49 NFM 0.9123
50 DHC 0.9121
51 HDH 0.9120
52 URS 0.9119
53 SMN 0.9119
54 PHE 0.9118
55 M4T 0.9117
56 RUJ 0.9117
57 PAC 0.9113
58 3NY 0.9106
59 TGX 0.9104
60 JAW 0.9102
61 GLN 0.9102
62 36Y 0.9102
63 YPN 0.9101
64 QY9 0.9099
65 ENO 0.9099
66 XIY 0.9099
67 CS2 0.9099
68 OTR 0.9094
69 GLU 0.9091
70 0HO 0.9090
71 KDG 0.9088
72 6NI 0.9088
73 BPN 0.9085
74 492 0.9083
75 ODO 0.9082
76 AT3 0.9079
77 A7N 0.9078
78 3S5 0.9077
79 JDN 0.9071
80 5XC 0.9068
81 F9Y 0.9066
82 ABI 0.9066
83 AMS 0.9064
84 PDC 0.9063
85 K4V 0.9063
86 BZ2 0.9061
87 AMH 0.9059
88 36E 0.9059
89 TCA 0.9059
90 TSU 0.9058
91 Q9Z 0.9057
92 CUW 0.9056
93 5XB 0.9056
94 PHB 0.9055
95 HBU 0.9054
96 KTJ 0.9053
97 HNL 0.9046
98 HNK 0.9046
99 3C4 0.9043
100 JB8 0.9042
101 4P5 0.9041
102 C1M 0.9041
103 CCE 0.9039
104 PO6 0.9037
105 PFL 0.9036
106 80G 0.9036
107 HCI 0.9031
108 PNZ 0.9030
109 E5X 0.9028
110 SNO 0.9028
111 LFC 0.9025
112 4NB 0.9024
113 N4E 0.9024
114 DEZ 0.9022
115 12T 0.9020
116 268 0.9020
117 PSJ 0.9020
118 DHR 0.9019
119 4NM 0.9018
120 2HG 0.9017
121 RNO 0.9017
122 PIM 0.9016
123 KMH 0.9015
124 E4P 0.9015
125 CFI 0.9015
126 2HU 0.9013
127 BZ3 0.9010
128 J0Z 0.9010
129 PAB 0.9007
130 FLC 0.9007
131 SN4 0.9006
132 ISZ 0.9005
133 UA5 0.9005
134 8NB 0.9004
135 TZF 0.9003
136 NF3 0.9002
137 F4E 0.9001
138 HIS 0.9000
139 2IT 0.8997
140 GGL 0.8997
141 2F6 0.8994
142 DHS 0.8994
143 1P8 0.8993
144 AHN 0.8992
145 J6W 0.8989
146 AC6 0.8989
147 HBA 0.8987
148 L99 0.8987
149 C82 0.8985
150 INO 0.8985
151 BHO 0.8983
152 S24 0.8982
153 8WO 0.8982
154 5OB 0.8982
155 HBD 0.8981
156 86L 0.8981
157 HNH 0.8980
158 CFA 0.8980
159 B40 0.8979
160 ICB 0.8979
161 R9M 0.8979
162 B85 0.8978
163 EN1 0.8977
164 LNR 0.8976
165 1L5 0.8976
166 K2T 0.8976
167 HX4 0.8975
168 NAG 0.8973
169 NOK 0.8972
170 9ON 0.8972
171 KTA 0.8969
172 M4S 0.8969
173 1M2 0.8968
174 PRO GLY 0.8967
175 SEP 0.8966
176 GVM 0.8966
177 HPV 0.8966
178 ESX 0.8964
179 J9Q 0.8964
180 MAJ 0.8962
181 LPK 0.8962
182 3PG 0.8960
183 1Z6 0.8960
184 FAN 0.8960
185 DGN 0.8958
186 I3E 0.8957
187 717 0.8957
188 NIZ 0.8956
189 CCU 0.8956
190 PPY 0.8955
191 4ZA 0.8955
192 CH9 0.8954
193 G3P 0.8954
194 4VP 0.8953
195 42J 0.8952
196 GPJ 0.8951
197 DAL DAL 0.8951
198 0JD 0.8951
199 PFF 0.8950
200 DIR 0.8949
201 ES2 0.8949
202 1X4 0.8949
203 NPO 0.8948
204 1FD 0.8948
205 FBB 0.8948
206 5LA 0.8946
207 AZM 0.8946
208 TAG 0.8946
209 97T 0.8946
210 15N 0.8945
211 GO2 0.8945
212 P81 0.8944
213 52C 0.8943
214 4BL 0.8943
215 363 0.8942
216 HL4 0.8941
217 SOR 0.8941
218 MUC 0.8939
219 428 0.8938
220 7VP 0.8938
221 FCR 0.8937
222 TYC 0.8936
223 4JQ 0.8935
224 SYC 0.8933
225 DXG 0.8933
226 CXF 0.8932
227 173 0.8932
228 6KT 0.8931
229 4BY 0.8930
230 OQC 0.8930
231 NFA 0.8929
232 HIC 0.8929
233 PZM 0.8928
234 94W 0.8928
235 D5X 0.8928
236 GPF 0.8927
237 CIT 0.8927
238 YI6 0.8926
239 B3U 0.8926
240 4MA 0.8925
241 HMS 0.8925
242 IXW 0.8925
243 93K 0.8922
244 8ZE 0.8921
245 QUS 0.8918
246 1Y6 0.8917
247 2BG 0.8916
248 ET2 0.8915
249 DHB 0.8913
250 258 0.8913
251 FOC 0.8913
252 QMP 0.8912
253 2FY 0.8911
254 FBF 0.8910
255 9SE 0.8909
256 LQ2 0.8909
257 CWJ 0.8907
258 R20 0.8906
259 AHC 0.8906
260 LR5 0.8905
261 PBZ 0.8903
262 URO 0.8902
263 JRB 0.8900
264 MR1 0.8900
265 GJZ 0.8900
266 GF4 0.8898
267 MS9 0.8896
268 49F 0.8894
269 DVQ 0.8894
270 HPS 0.8894
271 I4B 0.8894
272 CXH 0.8894
273 3AE 0.8893
274 3HG 0.8893
275 61M 0.8893
276 8U3 0.8893
277 4VY 0.8893
278 CXP 0.8892
279 4J8 0.8891
280 7MW 0.8890
281 ICT 0.8889
282 VGD 0.8885
283 A5P 0.8884
284 3LR 0.8883
285 3ZB 0.8882
286 GLR 0.8882
287 I1E 0.8882
288 N2I 0.8881
289 KOJ 0.8880
290 PEA 0.8880
291 264 0.8879
292 PPT 0.8876
293 IAC 0.8876
294 3BU 0.8875
295 BCU 0.8874
296 HDL 0.8874
297 BVA 0.8874
298 OOG 0.8873
299 DTY 0.8872
300 A3M 0.8872
301 EVF 0.8871
302 HG3 0.8871
303 HQJ 0.8871
304 2HC 0.8870
305 DER 0.8869
306 0NX 0.8867
307 GVG 0.8867
308 SME 0.8866
309 4I8 0.8865
310 HSO 0.8865
311 MAH 0.8863
312 IHB 0.8862
313 2HO 0.8862
314 REL 0.8861
315 41K 0.8861
316 K82 0.8859
317 S0E 0.8859
318 4BF 0.8858
319 GZQ 0.8857
320 TT4 0.8856
321 DGL 0.8856
322 13P 0.8855
323 PRA 0.8851
324 SDD 0.8849
325 ALE 0.8849
326 CLW 0.8848
327 AOT 0.8847
328 R9S 0.8846
329 7O4 0.8846
330 9FE 0.8846
331 FK8 0.8846
332 4NZ 0.8845
333 3VX 0.8844
334 FP1 0.8844
335 5VM 0.8844
336 P80 0.8842
337 92G 0.8842
338 9R5 0.8842
339 GUA 0.8841
340 S2P 0.8841
341 1A7 0.8840
342 SAN 0.8839
343 SW7 0.8839
344 CHB 0.8838
345 2A9 0.8838
346 TSR 0.8837
347 8OZ 0.8837
348 HPP 0.8837
349 PEL 0.8836
350 6TZ 0.8835
351 SLS 0.8835
352 Q06 0.8834
353 BPW 0.8832
354 SG3 0.8832
355 4LW 0.8831
356 2AL 0.8830
357 TIH 0.8830
358 3AL 0.8830
359 36R 0.8830
360 IWT 0.8829
361 RB5 0.8828
362 XYL 0.8828
363 Q07 0.8827
364 JF6 0.8826
365 PGH 0.8825
366 4XV 0.8824
367 SYV 0.8823
368 8NX 0.8822
369 GCO 0.8821
370 N2Z 0.8821
371 IFP 0.8821
372 I3A 0.8820
373 PC 0.8820
374 92P 0.8819
375 CHH 0.8819
376 1BN 0.8819
377 NLP 0.8819
378 MES 0.8818
379 3QM 0.8817
380 PBA 0.8816
381 X1P 0.8816
382 CCD 0.8816
383 NGA 0.8815
384 GVY 0.8814
385 FEH 0.8814
386 MQN 0.8814
387 LLH 0.8813
388 E1T 0.8813
389 23J 0.8813
390 YIE 0.8813
391 4JM 0.8812
392 X1R 0.8811
393 FHC 0.8811
394 BPY 0.8811
395 UNJ 0.8810
396 HY1 0.8809
397 HGA 0.8808
398 K7M 0.8808
399 8GL 0.8807
400 4JC 0.8806
401 XDK 0.8805
402 SOL 0.8805
403 R2P 0.8803
404 X0V 0.8801
405 261 0.8800
406 URC 0.8800
407 GT4 0.8800
408 XUL 0.8799
409 SSB 0.8799
410 XYH 0.8799
411 HFA 0.8798
412 NYL 0.8797
413 2CZ 0.8796
414 DHI 0.8795
415 4YO 0.8794
416 GOJ 0.8794
417 0L1 0.8794
418 MYJ 0.8793
419 NM2 0.8792
420 MZT 0.8792
421 Z82 0.8792
422 RNS 0.8791
423 SHA 0.8790
424 2FT 0.8790
425 4LV 0.8790
426 LX1 0.8790
427 NM3 0.8790
428 F9P 0.8786
429 MPV 0.8786
430 XIZ 0.8786
431 ESI 0.8786
432 FUD 0.8785
433 1AL 0.8785
434 M4E 0.8785
435 4LR 0.8783
436 HA5 0.8783
437 PHI 0.8779
438 263 0.8779
439 HJ7 0.8779
440 JZ7 0.8778
441 4XF 0.8777
442 DHM 0.8777
443 NLE 0.8777
444 H8N 0.8777
445 NCT 0.8776
446 9YT 0.8775
447 DXP 0.8774
448 GP9 0.8774
449 AES 0.8772
450 P7Y 0.8771
451 HHI 0.8771
452 EOU 0.8771
453 ORN 0.8768
454 FBS 0.8766
455 Z13 0.8766
456 P9P 0.8765
457 JLZ 0.8764
458 TPA 0.8764
459 GLO 0.8764
460 YTX 0.8763
461 4PN 0.8763
462 3VW 0.8762
463 DE5 0.8760
464 J9T 0.8758
465 4NP 0.8758
466 KJU 0.8757
467 BSX 0.8756
468 JAH 0.8756
469 5RP 0.8755
470 4NC 0.8755
471 UN1 0.8755
472 SHI 0.8755
473 BHU 0.8754
474 AX7 0.8753
475 11C 0.8753
476 7A8 0.8753
477 SD4 0.8752
478 JTH 0.8752
479 L5V 0.8752
480 MTL 0.8752
481 2LP 0.8751
482 271 0.8751
483 4NS 0.8751
484 7WG 0.8746
485 DAH 0.8745
486 36M 0.8745
487 OW7 0.8744
488 7N0 0.8744
489 ATX 0.8743
490 4JT 0.8742
491 ZGL 0.8741
492 A29 0.8740
493 BBK 0.8740
494 4XS 0.8740
495 M45 0.8739
496 A2G 0.8737
497 PZI 0.8737
498 BDP 0.8736
499 9TW 0.8735
500 50C 0.8735
501 SYM 0.8735
502 NNO 0.8734
503 HSX 0.8733
504 FBA 0.8732
505 4TU 0.8732
506 3DM 0.8729
507 5OO 0.8728
508 RUY 0.8727
509 2O6 0.8727
510 ONR 0.8726
511 LT1 0.8725
512 3YP 0.8725
513 SKM 0.8724
514 54Z 0.8722
515 KYA 0.8722
516 FBM 0.8721
517 IV2 0.8721
518 DHK 0.8720
519 NDG 0.8720
520 8TX 0.8719
521 XRG 0.8716
522 ONH 0.8715
523 A7H 0.8715
524 KTW 0.8714
525 P58 0.8713
526 PNP 0.8712
527 J9N 0.8710
528 FA0 0.8710
529 TSS 0.8710
530 IP8 0.8708
531 92K 0.8708
532 BHA 0.8707
533 MSL 0.8707
534 RSO 0.8706
535 0F9 0.8705
536 4SX 0.8705
537 259 0.8704
538 IPB 0.8704
539 H42 0.8703
540 8H8 0.8703
541 OVM 0.8703
542 N4B 0.8702
543 SKF 0.8701
544 FOM 0.8701
545 GDE 0.8701
546 826 0.8698
547 AAS 0.8697
548 4MB 0.8696
549 27B 0.8696
550 0TU 0.8696
551 GJP 0.8696
552 1WC 0.8696
553 Q03 0.8695
554 BP7 0.8695
555 069 0.8695
556 6ZX 0.8693
557 E7S 0.8693
558 ICO 0.8692
559 9FL 0.8691
560 4CM 0.8691
561 4A3 0.8691
562 FHB 0.8690
563 ZXD 0.8688
564 RES 0.8688
565 EHM 0.8688
566 9NB 0.8688
567 PEP 0.8687
568 LO1 0.8685
569 K97 0.8685
570 DPN 0.8685
571 NSB 0.8685
572 RP5 0.8684
573 EXD 0.8684
574 40F 0.8683
575 MET 0.8682
576 ASC 0.8682
577 AFS 0.8680
578 2CO 0.8678
579 AM4 0.8678
580 C2B 0.8677
581 PJW 0.8677
582 KBZ 0.8676
583 9RH 0.8676
584 DOB 0.8675
585 2O8 0.8673
586 OKG 0.8673
587 X48 0.8673
588 SQ4 0.8672
589 DC5 0.8671
590 ALA ALA 0.8670
591 EKZ 0.8670
592 GTK 0.8670
593 4FH 0.8669
594 N91 0.8669
595 JZ4 0.8667
596 5CU 0.8663
597 XX3 0.8662
598 SAF 0.8662
599 TPO 0.8661
600 Q02 0.8661
601 N1E 0.8661
602 PD2 0.8659
603 4BZ 0.8658
604 3XR 0.8656
605 AX3 0.8655
606 LYS 0.8653
607 4JL 0.8653
608 6SD 0.8652
609 3HM 0.8651
610 FYU 0.8650
611 FA1 0.8650
612 XLS 0.8649
613 QFJ 0.8648
614 S0W 0.8648
615 TMG 0.8645
616 HWD 0.8645
617 SR1 0.8644
618 5GU 0.8642
619 M3H 0.8640
620 XCG 0.8639
621 EUE 0.8638
622 L13 0.8638
623 EPR 0.8637
624 5RN 0.8636
625 8WT 0.8635
626 AL0 0.8631
627 XX2 0.8630
628 4M0 0.8630
629 2FX 0.8629
630 G3H 0.8627
631 JND 0.8623
632 IOS 0.8620
633 1XA 0.8618
634 174 0.8618
635 TZM 0.8614
636 EE8 0.8613
637 MPK 0.8611
638 OEG 0.8611
639 657 0.8607
640 7MU 0.8604
641 X0U 0.8603
642 PQK 0.8601
643 B62 0.8600
644 K6H 0.8594
645 HMU 0.8592
646 CEE 0.8590
647 AG2 0.8589
648 M6H 0.8587
649 RD4 0.8585
650 PH2 0.8583
651 CN0 0.8578
652 QIC 0.8577
653 TRC 0.8576
654 ST2 0.8570
655 DQU 0.8566
656 HMH 0.8565
657 8G0 0.8565
658 5GT 0.8561
659 RMN 0.8555
660 TH7 0.8548
661 BM3 0.8544
662 GCU 0.8544
663 RA7 0.8543
664 4P0 0.8541
665 BRH 0.8540
666 SOJ 0.8529
667 44V 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MS4; Ligand: 2C0; 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: 4ms4.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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