Receptor
PDB id Resolution Class Description Source Keywords
5KD1 1.7 Å NON-ENZYME: TRANSPORT SPERM WHALE MYOGLOBIN H64A WITH NITROSOAMPHETAMINE PHYSETER CATODON HEME MYOGLOBIN NITROSOALKANE NITROSOAMPHETAMINE 2-NITROSPHENYLPROPANE N-HYDROXYAMPHETAMINE C-NITROSO OXYGEN TRAN
Ref.: NITROSOAMPHETAMINE BINDING TO MYOGLOBIN AND HEMOGLO CRYSTAL STRUCTURE OF THE H64A MYOGLOBIN-NITROSOAMPH ADDUCT. NITRIC OXIDE V. 67 26 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3QM A:206;
Valid;
none;
submit data
149.19 C9 H11 N O C[C@H...
HEM A:201;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
GOL A:210;
A:209;
A:211;
A:207;
A:208;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:205;
A:203;
A:204;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H07 1.14 Å NON-ENZYME: TRANSPORT COMPLEX OF G65T MYOGLOBIN WITH PHENOL IN ITS PROXIMAL CAVITY PHYSETER CATODON OXYGEN TRANSPORT
Ref.: COMPLEX OF MYOGLOBIN WITH PHENOL BOUND IN A PROXIMA ACTA CRYSTALLOGR.,SECT.F V. 68 1465 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
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 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
5 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
6 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
7 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
8 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
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 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
5 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
6 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
7 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
8 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3QM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3QM 1 1
2 K7M 0.473684 0.615385
Similar Ligands (3D)
Ligand no: 1; Ligand: 3QM; Similar ligands found: 691
No: Ligand Similarity coefficient
1 PHU 0.9653
2 B40 0.9642
3 BNF 0.9639
4 PAC 0.9622
5 I4B 0.9589
6 QY9 0.9568
7 PHE 0.9567
8 NCT 0.9565
9 DPN 0.9556
10 HFA 0.9517
11 SYC 0.9507
12 B85 0.9503
13 N4B 0.9502
14 NYL 0.9496
15 TYE 0.9474
16 TYL 0.9462
17 GJZ 0.9448
18 CFI 0.9438
19 PPY 0.9438
20 4HP 0.9426
21 HIS 0.9417
22 SMN 0.9416
23 HF2 0.9414
24 264 0.9403
25 GWM 0.9402
26 K34 0.9402
27 M3H 0.9399
28 263 0.9394
29 HSO 0.9391
30 173 0.9386
31 AKG 0.9382
32 PIM 0.9370
33 HCI 0.9354
34 PMF 0.9349
35 OGA 0.9349
36 9RW 0.9347
37 OTR 0.9347
38 LNR 0.9343
39 BHO 0.9341
40 ISZ 0.9332
41 HPS 0.9327
42 P58 0.9325
43 IZC 0.9325
44 PRA 0.9319
45 7Q1 0.9317
46 FK8 0.9311
47 QMP 0.9309
48 3HP 0.9309
49 TYR 0.9306
50 4P5 0.9306
51 AEG 0.9306
52 TPA 0.9301
53 URS 0.9298
54 PO6 0.9292
55 MXN 0.9289
56 MNN 0.9287
57 HNL 0.9284
58 HNK 0.9284
59 4WL 0.9284
60 A09 0.9281
61 DYT 0.9277
62 CXP 0.9274
63 M4T 0.9273
64 B3U 0.9272
65 GRO 0.9271
66 PEL 0.9269
67 I1E 0.9264
68 3PF 0.9253
69 FEH 0.9248
70 SPA 0.9246
71 NFA 0.9243
72 BEZ 0.9242
73 OHP 0.9238
74 S2P 0.9236
75 PHB 0.9232
76 RMN 0.9232
77 HC4 0.9226
78 1DJ 0.9222
79 IWT 0.9221
80 4JT 0.9220
81 DHB 0.9215
82 LT1 0.9214
83 PAB 0.9206
84 BPW 0.9203
85 OK7 0.9203
86 2UB 0.9201
87 PBN 0.9201
88 NIZ 0.9200
89 YPN 0.9199
90 KTA 0.9198
91 0A9 0.9197
92 INO 0.9197
93 7OD 0.9196
94 HQJ 0.9191
95 0HO 0.9189
96 3YP 0.9189
97 FHC 0.9186
98 PMB 0.9183
99 J0Z 0.9182
100 FB2 0.9175
101 P72 0.9169
102 NPO 0.9167
103 DGL 0.9166
104 MUC 0.9165
105 A5E 0.9164
106 BNL 0.9160
107 DHY 0.9159
108 GLU 0.9158
109 HY1 0.9157
110 4PN 0.9157
111 AOT 0.9154
112 4ZA 0.9153
113 PZI 0.9153
114 8OZ 0.9150
115 HHH 0.9145
116 DE5 0.9145
117 MYJ 0.9143
118 PBZ 0.9142
119 ENO 0.9140
120 J9T 0.9139
121 HX4 0.9137
122 97T 0.9137
123 COI 0.9137
124 LYS 0.9137
125 069 0.9136
126 EN1 0.9135
127 271 0.9134
128 93K 0.9131
129 PIY 0.9130
130 SRT 0.9127
131 DEW 0.9127
132 PH3 0.9126
133 A29 0.9124
134 33S 0.9124
135 R2P 0.9123
136 HL4 0.9121
137 R20 0.9119
138 4NC 0.9116
139 1F1 0.9114
140 1Y6 0.9112
141 1Z6 0.9111
142 ESP 0.9108
143 MPV 0.9105
144 SOR 0.9102
145 SAN 0.9099
146 6NT 0.9097
147 BZ2 0.9097
148 PBC 0.9094
149 ESX 0.9093
150 ALE 0.9093
151 GVG 0.9092
152 3NY 0.9090
153 PBA 0.9090
154 AHC 0.9090
155 5QY 0.9089
156 J9N 0.9089
157 0BP 0.9088
158 92K 0.9085
159 M45 0.9080
160 ISA 0.9079
161 BEN 0.9077
162 A3M 0.9077
163 FAN 0.9076
164 M6H 0.9076
165 GUA 0.9075
166 SAF 0.9074
167 0HN 0.9073
168 HDH 0.9073
169 S8V 0.9072
170 268 0.9069
171 AC6 0.9066
172 F4E 0.9065
173 BNS 0.9065
174 4MA 0.9064
175 3H2 0.9063
176 9FL 0.9061
177 GAB 0.9061
178 DGN 0.9060
179 ICB 0.9058
180 PPT 0.9057
181 RSO 0.9057
182 SEP 0.9056
183 DHI 0.9053
184 3PG 0.9051
185 RNS 0.9051
186 L5V 0.9050
187 3LR 0.9048
188 N9J 0.9048
189 EDR 0.9048
190 P9P 0.9047
191 FBM 0.9047
192 F9P 0.9047
193 RNT 0.9047
194 BAM 0.9046
195 ABI 0.9046
196 PGH 0.9045
197 TSU 0.9045
198 J9Q 0.9042
199 FBS 0.9041
200 2HG 0.9039
201 IHB 0.9038
202 TCA 0.9036
203 TIH 0.9034
204 QUS 0.9028
205 FUD 0.9025
206 G3H 0.9025
207 7N0 0.9021
208 APG 0.9018
209 1A7 0.9018
210 2FY 0.9017
211 52C 0.9015
212 PEA 0.9014
213 MSR 0.9014
214 QSB 0.9013
215 YRL 0.9011
216 SHI 0.9010
217 RUY 0.9010
218 GGL 0.9009
219 HIC 0.9006
220 JB8 0.9005
221 PFF 0.9003
222 JDN 0.9002
223 JZ7 0.9002
224 GLN 0.9001
225 3HB 0.9001
226 36Y 0.9001
227 D48 0.9000
228 9TW 0.8998
229 TAG 0.8997
230 2AL 0.8997
231 E0O 0.8996
232 5XB 0.8996
233 R9S 0.8996
234 56D 0.8993
235 7A8 0.8993
236 4J8 0.8992
237 TLA 0.8991
238 CXF 0.8991
239 RBJ 0.8991
240 GZL 0.8991
241 1BN 0.8990
242 6PC 0.8990
243 TGX 0.8990
244 J5I 0.8990
245 49F 0.8989
246 AEF 0.8986
247 23J 0.8985
248 JF6 0.8983
249 2LP 0.8982
250 AHN 0.8982
251 AAS 0.8981
252 8U3 0.8980
253 MES 0.8980
254 LDP 0.8979
255 CPZ 0.8979
256 GLO 0.8977
257 4TB 0.8977
258 KTJ 0.8976
259 OAA 0.8975
260 7WG 0.8975
261 2HO 0.8975
262 15E 0.8974
263 NNO 0.8970
264 3SL 0.8969
265 3BU 0.8969
266 HPP 0.8969
267 Q03 0.8968
268 4VY 0.8966
269 BRH 0.8966
270 6FZ 0.8962
271 LSQ 0.8960
272 XX2 0.8960
273 NCA 0.8959
274 3GZ 0.8959
275 258 0.8958
276 1M2 0.8957
277 HBD 0.8956
278 ALA ALA 0.8956
279 1SA 0.8954
280 Q02 0.8952
281 OEG 0.8950
282 5OB 0.8948
283 RLG 0.8948
284 YOF 0.8948
285 R9M 0.8948
286 6NI 0.8946
287 UNU 0.8946
288 ES2 0.8945
289 ICO 0.8945
290 HL5 0.8944
291 EKZ 0.8943
292 5WZ 0.8942
293 2ZM 0.8941
294 DLY 0.8940
295 G3E 0.8940
296 4A3 0.8940
297 M74 0.8940
298 MLT 0.8939
299 6TZ 0.8938
300 JAW 0.8938
301 AL0 0.8937
302 13P 0.8937
303 PHI 0.8936
304 TYC 0.8935
305 CHB 0.8932
306 MTL 0.8932
307 XIY 0.8931
308 36E 0.8931
309 NIO 0.8931
310 FHB 0.8930
311 N2I 0.8930
312 NTN 0.8929
313 X0V 0.8928
314 PTU 0.8927
315 2PG 0.8926
316 7C3 0.8924
317 6M4 0.8923
318 SE2 0.8920
319 E4P 0.8920
320 DHC 0.8917
321 HG3 0.8917
322 ASP 0.8916
323 SS1 0.8914
324 FCR 0.8914
325 CXH 0.8913
326 LT2 0.8910
327 XIZ 0.8909
328 AG2 0.8907
329 LMR 0.8906
330 G3P 0.8905
331 DTY 0.8903
332 R9J 0.8903
333 DE3 0.8903
334 HHI 0.8902
335 2HC 0.8901
336 3HM 0.8900
337 4V2 0.8900
338 DAL DAL 0.8900
339 4FA 0.8899
340 OMD 0.8899
341 AMS 0.8899
342 XBT 0.8899
343 FUM 0.8897
344 ANN 0.8896
345 S2G 0.8894
346 HSM 0.8891
347 5NI 0.8890
348 TT4 0.8888
349 PEP 0.8887
350 SME 0.8885
351 XLS 0.8884
352 UN1 0.8884
353 HJH 0.8881
354 GLY GLY 0.8881
355 1L5 0.8881
356 3A9 0.8881
357 SIN 0.8880
358 ASC 0.8880
359 4LW 0.8880
360 SYM 0.8879
361 L99 0.8879
362 ONL 0.8877
363 3C4 0.8876
364 IYR 0.8876
365 GDE 0.8874
366 PCS 0.8872
367 SDD 0.8872
368 TZL 0.8871
369 OCH 0.8870
370 TIU 0.8870
371 PJW 0.8870
372 KMH 0.8869
373 Z82 0.8868
374 2BG 0.8867
375 M1Z 0.8867
376 2IT 0.8867
377 B09 0.8866
378 4SX 0.8866
379 61M 0.8866
380 MEQ 0.8866
381 Q9Z 0.8865
382 5XC 0.8864
383 45L 0.8863
384 FA1 0.8862
385 IFP 0.8860
386 PZA 0.8860
387 7VP 0.8859
388 7BC 0.8857
389 1WC 0.8855
390 OVV 0.8854
391 XYL 0.8853
392 CH9 0.8851
393 QDK 0.8850
394 2HU 0.8850
395 826 0.8850
396 COU 0.8850
397 HMS 0.8848
398 FBW 0.8848
399 K6H 0.8844
400 3CR 0.8844
401 ONH 0.8843
402 ZXD 0.8842
403 RB5 0.8839
404 QSC 0.8838
405 PSJ 0.8836
406 MET 0.8836
407 DAH 0.8835
408 LPK 0.8834
409 P7Y 0.8833
410 1X4 0.8833
411 9CA 0.8830
412 1IT 0.8830
413 0VT 0.8830
414 L22 0.8826
415 OOG 0.8825
416 54D 0.8825
417 HNH 0.8825
418 5RN 0.8824
419 TZM 0.8824
420 SD4 0.8824
421 SW7 0.8822
422 PNZ 0.8821
423 S0W 0.8821
424 FP1 0.8820
425 PCA 0.8820
426 HQ9 0.8820
427 ESI 0.8817
428 PGA 0.8817
429 AMQ 0.8817
430 2BX 0.8817
431 3HG 0.8816
432 M5E 0.8816
433 XUL 0.8815
434 HXY 0.8815
435 QBM 0.8815
436 S24 0.8814
437 1LN 0.8814
438 CEE 0.8812
439 BSX 0.8811
440 CS2 0.8811
441 4JQ 0.8810
442 DS0 0.8808
443 DOB 0.8807
444 92G 0.8805
445 DHK 0.8804
446 I38 0.8804
447 RAT 0.8803
448 2F6 0.8803
449 36M 0.8802
450 REL 0.8802
451 OKG 0.8802
452 MQN 0.8800
453 ES5 0.8800
454 0JD 0.8800
455 2AQ 0.8800
456 BCU 0.8798
457 42J 0.8798
458 ZZ2 0.8798
459 4BF 0.8797
460 HIO 0.8797
461 OVM 0.8796
462 XCZ 0.8795
463 LFC 0.8795
464 3OC 0.8793
465 9RH 0.8790
466 BTM 0.8790
467 M6W 0.8790
468 N2Z 0.8789
469 HNM 0.8787
470 SPV 0.8785
471 TZF 0.8785
472 0OC 0.8785
473 PRZ 0.8784
474 KDG 0.8783
475 XDE 0.8783
476 CUW 0.8783
477 AC0 0.8780
478 DMD 0.8780
479 PPR 0.8779
480 NFM 0.8777
481 7MU 0.8776
482 ORN 0.8776
483 AVI 0.8773
484 7MK 0.8773
485 53C 0.8772
486 11C 0.8770
487 03V 0.8770
488 ZBT 0.8769
489 SNU 0.8769
490 SNE 0.8766
491 92P 0.8766
492 GPF 0.8763
493 FA0 0.8761
494 BZE 0.8761
495 46P 0.8761
496 3AB 0.8761
497 5GU 0.8761
498 FQI 0.8759
499 YCP 0.8759
500 SHA 0.8758
501 GLR 0.8757
502 RUJ 0.8757
503 I3E 0.8752
504 HGA 0.8751
505 KKN 0.8750
506 8WO 0.8747
507 ASN 0.8747
508 41K 0.8746
509 F90 0.8746
510 XDK 0.8745
511 TSS 0.8744
512 URO 0.8743
513 SKM 0.8742
514 4FS 0.8740
515 ES7 0.8740
516 6RQ 0.8740
517 4LV 0.8740
518 ISD 0.8740
519 3NT 0.8739
520 JLZ 0.8739
521 DTR 0.8738
522 4FH 0.8738
523 XM0 0.8737
524 4LR 0.8732
525 E7Z 0.8730
526 JZA 0.8730
527 NDH 0.8730
528 H42 0.8730
529 FIX 0.8728
530 YIE 0.8725
531 9SE 0.8724
532 CFA 0.8724
533 C1M 0.8723
534 FOM 0.8723
535 GP9 0.8723
536 DHR 0.8722
537 0TU 0.8720
538 ISN 0.8720
539 URP 0.8720
540 RM1 0.8719
541 CCE 0.8716
542 1GP 0.8716
543 GPJ 0.8715
544 JRB 0.8714
545 3BZ 0.8711
546 HX2 0.8710
547 88L 0.8710
548 129 0.8709
549 4ZD 0.8708
550 PC 0.8708
551 YZM 0.8706
552 2FT 0.8706
553 152 0.8705
554 IT2 0.8703
555 B41 0.8700
556 JG8 0.8700
557 ONR 0.8697
558 UA5 0.8697
559 2B4 0.8695
560 NLE 0.8695
561 4CS 0.8692
562 MZT 0.8692
563 P80 0.8692
564 MMS 0.8690
565 174 0.8690
566 2HQ 0.8690
567 CTL 0.8690
568 5HN 0.8690
569 MQB 0.8687
570 XRX 0.8684
571 3ID 0.8683
572 8GL 0.8681
573 F31 0.8680
574 GZ2 0.8680
575 ODO 0.8677
576 Y4L 0.8676
577 IAC 0.8676
578 9R5 0.8675
579 GZ3 0.8674
580 BHH 0.8673
581 15N 0.8672
582 5WV 0.8670
583 TSR 0.8670
584 H4E 0.8669
585 VNL 0.8669
586 3Z8 0.8667
587 KJU 0.8665
588 DXG 0.8661
589 0F9 0.8661
590 BRT 0.8660
591 AOS 0.8659
592 2RH 0.8659
593 AX3 0.8659
594 261 0.8658
595 IPO 0.8658
596 AT3 0.8658
597 CN0 0.8656
598 4YO 0.8656
599 DI6 0.8656
600 5XA 0.8654
601 GCO 0.8653
602 XRS 0.8652
603 KUF 0.8650
604 FBB 0.8650
605 QWN 0.8650
606 8GC 0.8650
607 5FX 0.8649
608 HWD 0.8646
609 PSE 0.8643
610 XQI 0.8642
611 B2J 0.8641
612 UGC 0.8641
613 F06 0.8640
614 BPY 0.8640
615 E5X 0.8639
616 S7A 0.8638
617 M2K 0.8638
618 AMH 0.8637
619 2CK 0.8636
620 8ZE 0.8635
621 ABV 0.8635
622 NF3 0.8632
623 MAJ 0.8631
624 MS9 0.8631
625 VGL 0.8630
626 1SH 0.8628
627 PKU 0.8627
628 795 0.8626
629 MED 0.8624
630 SVD 0.8623
631 463 0.8622
632 QXW 0.8620
633 GYE 0.8620
634 3S5 0.8618
635 4MV 0.8617
636 N6C 0.8616
637 IC9 0.8614
638 4XV 0.8612
639 6ME 0.8610
640 86J 0.8610
641 K2T 0.8610
642 D3G 0.8610
643 CLW 0.8610
644 HA5 0.8609
645 2CO 0.8608
646 RQD 0.8608
647 LYL 0.8603
648 ACE PHE 0.8602
649 NVU 0.8601
650 HQD 0.8600
651 7UZ 0.8597
652 MP5 0.8593
653 3PP 0.8592
654 AJV 0.8590
655 1P8 0.8590
656 DZA 0.8589
657 4BZ 0.8586
658 FOC 0.8582
659 KMT 0.8581
660 XXG 0.8581
661 ET2 0.8580
662 39O 0.8580
663 DEE 0.8571
664 DIN 0.8570
665 7W4 0.8570
666 36R 0.8570
667 VGD 0.8570
668 BPN 0.8569
669 EHM 0.8564
670 RBL 0.8564
671 API 0.8561
672 8CM 0.8560
673 3QV 0.8560
674 0N7 0.8560
675 ACA 0.8558
676 VKC 0.8552
677 0P6 0.8552
678 AX7 0.8550
679 CTV 0.8550
680 2LY 0.8550
681 WCE 0.8550
682 C2Y 0.8550
683 HYA 0.8550
684 RTK 0.8550
685 GAE 0.8548
686 QBS 0.8542
687 AN3 0.8540
688 CTS 0.8536
689 9J3 0.8526
690 QH3 0.8524
691 CWS 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H07; Ligand: IPH; 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: 4h07.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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