Receptor
PDB id Resolution Class Description Source Keywords
3G4W 1.9 Å NON-ENZYME: TRANSPORT LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HEMOGLOBIN: WILD TYPE WITH CO BOUND TO HEME AND C HLOROBENZENE BOUND TO THE XE4 CAVITY SCAPHARCA INAEQUIVALVIS OXYGEN TRANSPORT ALLOSTERY OXYGEN AFFINITY CYTOPLASM HEME IRON METAL-BINDING OXYGEN STORAGE/TRANSPORT OXYGENBINDING
Ref.: LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HBI: STUDIES BY TIME-RESOLVED CRYSTALLO-GRAPHY, XE BINDING, AND COMPUTATIONAL ANALYSIS. STRUCTURE V. 17 1494 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8CL A:151;
B:150;
Valid;
Valid;
none;
none;
submit data
112.557 C6 H5 Cl c1ccc...
CMO A:148;
B:148;
Invalid;
Invalid;
none;
none;
submit data
28.01 C O [C-]#...
HEM A:147;
B:147;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G4Q 1.6 Å NON-ENZYME: TRANSPORT LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HEMOGLOBIN: WILD TYPE WITH CO BOUND TO HEME AND CHLOROFORM B OUND TO THE XE4 CAVITY SCAPHARCA INAEQUIVALVIS OXYGEN TRANSPORT ALLOSTERY OXYGEN AFFINITY CYTOPLASM HEME IRON METAL-BINDING OXYGEN STORAGE/TRANSPORT OXYGENBINDING TRANSPORT
Ref.: LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HBI: STUDIES BY TIME-RESOLVED CRYSTALLO-GRAPHY, XE BINDING, AND COMPUTATIONAL ANALYSIS. STRUCTURE V. 17 1494 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8CL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8CL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8CL; Similar ligands found: 587
No: Ligand Similarity coefficient
1 MBN 1.0000
2 TTO 1.0000
3 GXE 1.0000
4 HHN 1.0000
5 IPH 1.0000
6 HAI 1.0000
7 CXL 1.0000
8 CYH 1.0000
9 V1L 1.0000
10 WOT 0.9978
11 PIH 0.9969
12 LGA 0.9966
13 HGW 0.9963
14 2AP 0.9958
15 HVK 0.9957
16 3AP 0.9954
17 2IM 0.9946
18 4AP 0.9941
19 HRZ 0.9936
20 A2Q 0.9934
21 9PO 0.9919
22 93B 0.9880
23 282 0.9821
24 FPI 0.9808
25 AMC 0.9805
26 7EX 0.9800
27 3MT 0.9761
28 1CB 0.9759
29 PYZ 0.9742
30 L60 0.9730
31 ABN 0.9715
32 4JU 0.9707
33 4MZ 0.9704
34 5MP 0.9694
35 BAQ 0.9690
36 CRS 0.9678
37 BYZ 0.9677
38 MZY 0.9673
39 HBX 0.9671
40 MZ0 0.9666
41 PYF 0.9662
42 2MZ 0.9659
43 SYN 0.9655
44 AMT 0.9652
45 284 0.9651
46 ATQ 0.9650
47 2MH 0.9650
48 NBE 0.9645
49 HPY 0.9643
50 5KX 0.9642
51 4HS 0.9640
52 3TR 0.9638
53 LG4 0.9635
54 1DH 0.9628
55 PY7 0.9626
56 1MZ 0.9626
57 PCR 0.9624
58 ECE 0.9622
59 ES3 0.9619
60 NVI 0.9617
61 HSL 0.9615
62 LG3 0.9614
63 4XX 0.9611
64 RCO 0.9609
65 URA 0.9606
66 BML 0.9602
67 DGY 0.9601
68 CYT 0.9595
69 E60 0.9594
70 MMZ 0.9594
71 LG5 0.9592
72 25R 0.9591
73 BVF 0.9591
74 26D 0.9590
75 JZ6 0.9590
76 25T 0.9589
77 HGQ 0.9589
78 HQE 0.9585
79 HIU 0.9584
80 MB3 0.9580
81 HYN 0.9578
82 HOW 0.9577
83 CYS 0.9577
84 4CH 0.9576
85 4JN 0.9573
86 DUC 0.9572
87 PXY 0.9570
88 KSW 0.9570
89 MR3 0.9569
90 GBL 0.9569
91 CEJ 0.9569
92 2AI 0.9560
93 TMZ 0.9559
94 8GF 0.9559
95 6X8 0.9558
96 PLQ 0.9558
97 938 0.9555
98 CIG 0.9554
99 3CH 0.9554
100 PYJ 0.9552
101 IOL 0.9550
102 1MR 0.9550
103 DA1 0.9550
104 FPN 0.9549
105 B3R 0.9545
106 M3T 0.9545
107 HEW 0.9544
108 2CH 0.9542
109 BEW 0.9533
110 2KT 0.9533
111 APY 0.9530
112 24T 0.9530
113 HTS 0.9523
114 4H2 0.9523
115 CAQ 0.9510
116 HHQ 0.9510
117 L89 0.9510
118 93Q 0.9508
119 285 0.9506
120 BVC 0.9506
121 8LG 0.9494
122 ICC 0.9492
123 FP2 0.9491
124 3ZQ 0.9490
125 BVG 0.9488
126 BNZ 0.9487
127 XIX 0.9485
128 B20 0.9478
129 DTI 0.9478
130 92Z 0.9475
131 1AN 0.9475
132 DMG 0.9472
133 HVQ 0.9470
134 JZ0 0.9467
135 9CL 0.9466
136 B24 0.9460
137 1PT 0.9458
138 DSN 0.9447
139 TMT 0.9446
140 76X 0.9446
141 PHZ 0.9443
142 H3M 0.9439
143 4AX 0.9430
144 2AF 0.9427
145 278 0.9427
146 DXX 0.9414
147 0PY 0.9406
148 VAL 0.9403
149 SER 0.9387
150 280 0.9385
151 JZ3 0.9382
152 OXE 0.9380
153 3PY 0.9379
154 3ZS 0.9370
155 40O 0.9362
156 IDH 0.9354
157 DMI 0.9352
158 P1R 0.9351
159 GOL 0.9350
160 MCT 0.9348
161 URF 0.9346
162 YAN 0.9340
163 6SP 0.9332
164 KG7 0.9330
165 MLA 0.9328
166 0R0 0.9325
167 J1Z 0.9325
168 MLI 0.9321
169 4HO 0.9318
170 NK 0.9314
171 LAC 0.9309
172 RSF 0.9291
173 R8A 0.9290
174 PYR 0.9288
175 1DU 0.9287
176 4CL 0.9285
177 BR9 0.9285
178 OXL 0.9285
179 27Y 0.9283
180 PYG 0.9283
181 9X7 0.9281
182 MZG 0.9278
183 2AC 0.9274
184 A1U 0.9273
185 WBU 0.9267
186 TM4 0.9266
187 4JJ 0.9262
188 2EZ 0.9261
189 QOS 0.9260
190 3CE 0.9259
191 1MC 0.9258
192 MWM 0.9257
193 FPY 0.9255
194 OXD 0.9254
195 OXM 0.9253
196 KIV 0.9252
197 3MC 0.9250
198 MWJ 0.9250
199 ICP 0.9249
200 PYD 0.9249
201 6MH 0.9247
202 MBD 0.9243
203 4ZE 0.9241
204 JZ2 0.9241
205 ABA 0.9240
206 DEN 0.9238
207 HBA 0.9232
208 DCY 0.9228
209 XBZ 0.9225
210 XYD 0.9223
211 2C9 0.9222
212 3OH 0.9218
213 2MY 0.9218
214 TDR 0.9217
215 MAK 0.9214
216 3FA 0.9212
217 2CM 0.9209
218 TM7 0.9209
219 DUB 0.9209
220 BZF 0.9207
221 TH0 0.9205
222 MZW 0.9204
223 PRI 0.9201
224 GVH 0.9201
225 DAL 0.9199
226 34A 0.9197
227 OHG 0.9196
228 RP7 0.9196
229 5JC 0.9195
230 5MH 0.9195
231 HT4 0.9194
232 C5J 0.9193
233 YCP 0.9191
234 IND 0.9186
235 2MP 0.9181
236 286 0.9180
237 FFP 0.9176
238 FLM 0.9174
239 JZ1 0.9173
240 XYP 0.9172
241 2YU 0.9169
242 4JP 0.9168
243 23W 0.9167
244 DBB 0.9164
245 A3B 0.9164
246 BEZ 0.9162
247 2RA 0.9159
248 Y8I 0.9157
249 NEQ 0.9156
250 GMN 0.9154
251 BZI 0.9154
252 BP9 0.9153
253 94N 0.9151
254 IDM 0.9150
255 0R1 0.9148
256 ALA 0.9146
257 NCA 0.9145
258 4JO 0.9144
259 PHB 0.9143
260 YHO 0.9143
261 3MH 0.9141
262 JBN 0.9140
263 AHR 0.9140
264 SMB 0.9139
265 NIO 0.9139
266 43M 0.9137
267 BEN 0.9135
268 MPI 0.9135
269 LZ1 0.9132
270 5UC 0.9129
271 H8N 0.9127
272 03W 0.9126
273 LDU 0.9126
274 4DX 0.9125
275 P2D 0.9123
276 PYC 0.9121
277 NBZ 0.9119
278 PZA 0.9116
279 2DR 0.9116
280 4VP 0.9107
281 0CT 0.9100
282 MEU 0.9100
283 SMV 0.9100
284 LXC 0.9100
285 HGY 0.9094
286 4JL 0.9092
287 FOA 0.9091
288 PYM 0.9090
289 C2B 0.9090
290 PBC 0.9088
291 HUI 0.9085
292 2ZX 0.9084
293 SAR 0.9082
294 BAM 0.9082
295 5Y9 0.9080
296 6UA 0.9080
297 PRO 0.9080
298 OXQ 0.9078
299 6PC 0.9073
300 5ZE 0.9073
301 7CZ 0.9071
302 XYS 0.9070
303 M58 0.9064
304 3AY 0.9064
305 R2B 0.9063
306 AX2 0.9060
307 WDL 0.9060
308 BUO 0.9058
309 13X 0.9058
310 TZC 0.9058
311 C2A 0.9054
312 1XX 0.9053
313 JZ5 0.9051
314 FBA 0.9050
315 5AN 0.9048
316 NTN 0.9047
317 MMU 0.9046
318 TLD 0.9044
319 1AC 0.9043
320 39J 0.9037
321 BAL 0.9036
322 2OP 0.9033
323 IUR 0.9032
324 UNU 0.9028
325 4JM 0.9026
326 AC0 0.9026
327 THR 0.9026
328 HSE 0.9026
329 0TR 0.9025
330 EGD 0.9025
331 RIB 0.9023
332 IT2 0.9016
333 VGL 0.9012
334 ERH 0.9012
335 265 0.9010
336 GAG 0.9010
337 SS2 0.9010
338 GBD 0.9009
339 C2N 0.9008
340 ALO 0.9006
341 275 0.9006
342 2PC 0.9003
343 HCS 0.9003
344 5AC 0.8999
345 4XR 0.8999
346 3GR 0.8997
347 HY3 0.8996
348 MLT 0.8994
349 DFB 0.8991
350 BUA 0.8989
351 TP5 0.8987
352 C21 0.8986
353 BR8 0.8984
354 TFB 0.8982
355 23A 0.8981
356 BNS 0.8981
357 IFM 0.8980
358 JAB 0.8977
359 QSC 0.8975
360 2HA 0.8975
361 NAK 0.8972
362 NVA 0.8965
363 FW5 0.8955
364 P3K 0.8950
365 273 0.8950
366 RIP 0.8949
367 LER 0.8946
368 BAE 0.8941
369 NIS 0.8939
370 GOA 0.8939
371 AZF 0.8932
372 HBS 0.8930
373 47J 0.8925
374 9YL 0.8925
375 TCZ 0.8924
376 FAN 0.8924
377 SS1 0.8920
378 R1X 0.8918
379 HSM 0.8917
380 ITU 0.8913
381 JZ9 0.8910
382 1AB 0.8910
383 GXV 0.8903
384 FUC 0.8898
385 RSO 0.8897
386 IMR 0.8895
387 AAE 0.8891
388 0MK 0.8890
389 PPI 0.8890
390 192 0.8888
391 HAE 0.8886
392 F81 0.8885
393 EDG 0.8885
394 GLV 0.8885
395 BMD 0.8880
396 MRY 0.8880
397 AKR 0.8877
398 BE2 0.8875
399 JIF 0.8873
400 FAH 0.8873
401 NCM 0.8873
402 OXZ 0.8872
403 60P 0.8869
404 T2C 0.8868
405 SLP 0.8868
406 PEA 0.8863
407 PEL 0.8862
408 DTL 0.8859
409 FUL 0.8856
410 M2H 0.8855
411 35C 0.8855
412 7MH 0.8855
413 DAB 0.8843
414 GLY 0.8841
415 ARA 0.8838
416 MGX 0.8834
417 NMU 0.8830
418 3Z7 0.8829
419 69O 0.8828
420 NHY 0.8827
421 DTU 0.8826
422 T6C 0.8818
423 CEE 0.8816
424 HPA 0.8811
425 3XX 0.8810
426 270 0.8810
427 P92 0.8809
428 ARB 0.8809
429 ADE 0.8808
430 61G 0.8807
431 R3W 0.8803
432 9DA 0.8803
433 BUQ 0.8803
434 BTE 0.8801
435 IP0 0.8801
436 KOJ 0.8801
437 CHT 0.8801
438 24B 0.8797
439 SAL 0.8796
440 CRN 0.8795
441 SWD 0.8793
442 LMR 0.8793
443 7HP 0.8790
444 AGK 0.8790
445 MAE 0.8787
446 HMH 0.8786
447 IMD 0.8786
448 10L 0.8783
449 NIE 0.8783
450 GIF 0.8782
451 RUU 0.8781
452 CXF 0.8779
453 6MP 0.8778
454 DFU 0.8776
455 PZO 0.8776
456 51F 0.8776
457 PCA 0.8774
458 271 0.8773
459 HUH 0.8773
460 FYU 0.8771
461 JBE 0.8771
462 BZX 0.8770
463 BU4 0.8770
464 TF4 0.8770
465 AGU 0.8769
466 9TY 0.8768
467 PAE 0.8768
468 HY1 0.8766
469 9HX 0.8764
470 VNJ 0.8763
471 S76 0.8761
472 MTG 0.8760
473 2HE 0.8758
474 261 0.8758
475 F3V 0.8758
476 6AI 0.8757
477 AX7 0.8757
478 ITN 0.8754
479 3U4 0.8754
480 TBP 0.8754
481 PM6 0.8753
482 2MI 0.8752
483 ALQ 0.8751
484 YTB 0.8751
485 7WA 0.8744
486 ES4 0.8734
487 CP 0.8734
488 AKB 0.8730
489 2A7 0.8729
490 BP1 0.8726
491 IQ0 0.8725
492 FLA 0.8724
493 KYD 0.8723
494 F50 0.8722
495 O7U 0.8720
496 HVB 0.8719
497 TRI 0.8716
498 4ZC 0.8715
499 ZZT 0.8714
500 ASP 0.8713
501 32O 0.8713
502 8H8 0.8712
503 OAA 0.8711
504 DPR 0.8708
505 H76 0.8707
506 NMJ 0.8705
507 PRS 0.8705
508 ATO 0.8705
509 7WG 0.8703
510 3SK 0.8697
511 ES6 0.8695
512 40E 0.8695
513 ZZ3 0.8694
514 1WD 0.8691
515 FP1 0.8690
516 4SV 0.8688
517 SEJ 0.8685
518 ABE 0.8684
519 JZ7 0.8683
520 HDA 0.8680
521 QUZ 0.8677
522 FUF 0.8675
523 5MI 0.8668
524 6HQ 0.8666
525 5H1 0.8664
526 F05 0.8663
527 5MB 0.8662
528 SVN 0.8660
529 NSP 0.8660
530 HX3 0.8660
531 HMU 0.8660
532 ES9 0.8657
533 SGL 0.8657
534 260 0.8655
535 14J 0.8653
536 2K4 0.8651
537 PXO 0.8651
538 BXA 0.8651
539 SIN 0.8646
540 1DW 0.8646
541 ABV 0.8646
542 14O 0.8645
543 NPO 0.8643
544 9EW 0.8641
545 SSN 0.8641
546 JKE 0.8640
547 MRZ 0.8639
548 NPY 0.8637
549 BRP 0.8637
550 7WV 0.8636
551 FJO 0.8634
552 45C 0.8630
553 F60 0.8630
554 3NT 0.8626
555 MSF 0.8616
556 HLR 0.8615
557 H4N 0.8615
558 11S 0.8614
559 TC7 0.8613
560 3AB 0.8611
561 TH7 0.8610
562 ALF 0.8610
563 CSS 0.8606
564 3HB 0.8606
565 ASN 0.8604
566 TZE 0.8603
567 FK1 0.8601
568 ABU 0.8599
569 8NY 0.8595
570 WCE 0.8594
571 FCA 0.8590
572 8GC 0.8587
573 JAE 0.8587
574 TSZ 0.8583
575 AC6 0.8574
576 GAB 0.8568
577 HV2 0.8560
578 FUB 0.8559
579 0RW 0.8559
580 2CK 0.8558
581 BTL 0.8558
582 5HN 0.8557
583 Z6J 0.8556
584 OVV 0.8552
585 53C 0.8543
586 BRT 0.8538
587 3BZ 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G4Q; Ligand: MCH; 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: 3g4q.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3G4Q; Ligand: MCH; 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: 3g4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3G4Q; Ligand: MCH; 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: 3g4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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