Receptor
PDB id Resolution Class Description Source Keywords
7JJQ 2.15 Å NON-ENZYME: TRANSPORT HUMAN HEMOGLOBIN IN COMPLEX WITH NITROSOAMPHETAMINE HOMO SAPIENS HEMOGLOBIN IRON HEME NITROSOAMPHETAMINE AMPHETAMINE OXYTRANSPORT
Ref.: THE NITROSOAMPHETAMINE METABOLITE IS ACCOMMODATED I ACTIVE SITE OF HUMAN HEMOGLOBIN: SPECTROSCOPY AND C STRUCTURE. J.INORG.BIOCHEM. V. 213 11262 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K7M B:202;
C:202;
D:202;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
151.206 C9 H13 N O C[C@H...
GOL A:202;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
HEM A:201;
D:201;
C:201;
B:201;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
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
2D5Z 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF T-STATE HUMAN HEMOGLOBIN COMPLEXED WITH THREE L35 MOLECULES HOMO SAPIENS HEMOGLOBIN L35 ALLOSTERIC EFFECTOR CRYSTAL STRUCTURE OXYGEN STORAGE/TRANSPORT COMPLEX
Ref.: R-STATE HAEMOGLOBIN WITH LOW OXYGEN AFFINITY: CRYSTAL STRUCTURES OF DEOXY HUMAN AND CARBONMONOXY HORSE HAEMOGLOBIN BOUND TO THE EFFECTOR MOLECULE L35 J.MOL.BIOL. V. 356 790 2006
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 4NI1 - 2JX C10 H9 N3 O2 S c1ccc2c(c1....
2 2D60 - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
3 1G9V - RQ3 C20 H23 N O4 Cc1cc(cc(c....
4 5KDQ - KOH C12 H11 Cl N2 O3 c1cc(c(cc1....
5 3WHM - O4B C12 H24 O6 C1COCCOCCO....
6 7JJQ - K7M C9 H13 N O C[C@H](Cc1....
7 4NI0 - 2P3 C10 H9 N3 O2 S c1ccc2c(c1....
8 4M4B - NOE C2 H5 N O CCN=O
9 5E6E - MBN C7 H8 Cc1ccccc1
10 2D5Z - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
11 5E29 - 5JN C22 H26 N2 O7 Cc1cc(cc(c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 4NI1 - 2JX C10 H9 N3 O2 S c1ccc2c(c1....
2 2D60 - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
3 1G9V - RQ3 C20 H23 N O4 Cc1cc(cc(c....
4 5KDQ - KOH C12 H11 Cl N2 O3 c1cc(c(cc1....
5 3WHM - O4B C12 H24 O6 C1COCCOCCO....
6 7JJQ - K7M C9 H13 N O C[C@H](Cc1....
7 4NI0 - 2P3 C10 H9 N3 O2 S c1ccc2c(c1....
8 4M4B - NOE C2 H5 N O CCN=O
9 5E6E - MBN C7 H8 Cc1ccccc1
10 2D5Z - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
11 5E29 - 5JN C22 H26 N2 O7 Cc1cc(cc(c....
12 2D5X - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 7JJQ - K7M C9 H13 N O C[C@H](Cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: K7M; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 K7M 1 1
2 3QM 0.473684 0.615385
Similar Ligands (3D)
Ligand no: 1; Ligand: K7M; Similar ligands found: 696
No: Ligand Similarity coefficient
1 B40 0.9843
2 HF2 0.9776
3 NFA 0.9736
4 PHE 0.9718
5 DPN 0.9703
6 QY9 0.9684
7 BNF 0.9679
8 HFA 0.9658
9 GJZ 0.9623
10 4LV 0.9615
11 4LW 0.9605
12 AOT 0.9593
13 PPY 0.9589
14 264 0.9589
15 URS 0.9577
16 I4B 0.9571
17 4HP 0.9569
18 M6H 0.9545
19 J0Z 0.9532
20 TYE 0.9530
21 SHI 0.9517
22 PAC 0.9516
23 P58 0.9511
24 268 0.9510
25 SMN 0.9505
26 KTA 0.9502
27 FK8 0.9499
28 SYC 0.9499
29 MNN 0.9483
30 S2P 0.9480
31 AEG 0.9476
32 B85 0.9460
33 PO6 0.9459
34 HIS 0.9456
35 PHU 0.9453
36 N4B 0.9449
37 1DJ 0.9449
38 HSO 0.9442
39 PRA 0.9440
40 SPA 0.9439
41 269 0.9430
42 RMN 0.9417
43 HHI 0.9417
44 DHI 0.9417
45 BNS 0.9413
46 HCI 0.9411
47 IZC 0.9403
48 TIH 0.9401
49 ENO 0.9399
50 LVD 0.9398
51 173 0.9397
52 9RW 0.9394
53 N9J 0.9392
54 HX4 0.9387
55 258 0.9387
56 HPS 0.9382
57 LT1 0.9382
58 TYR 0.9374
59 BHO 0.9374
60 M45 0.9373
61 NCT 0.9371
62 56D 0.9369
63 CFI 0.9366
64 TYL 0.9365
65 PMF 0.9363
66 TCA 0.9358
67 AKG 0.9355
68 FEH 0.9353
69 DTY 0.9352
70 4PN 0.9351
71 PH3 0.9346
72 1BN 0.9345
73 3C4 0.9340
74 NYL 0.9338
75 PEL 0.9336
76 HHH 0.9329
77 OHP 0.9328
78 JF6 0.9323
79 49F 0.9304
80 PIM 0.9299
81 OGA 0.9298
82 TPA 0.9293
83 R9M 0.9292
84 7VP 0.9285
85 A3M 0.9284
86 QMP 0.9280
87 XIZ 0.9279
88 M4T 0.9270
89 HL4 0.9268
90 BRH 0.9267
91 Q9Z 0.9267
92 MUC 0.9266
93 APG 0.9266
94 GVG 0.9265
95 8OZ 0.9265
96 S8V 0.9263
97 PEA 0.9261
98 DHY 0.9257
99 PIY 0.9256
100 263 0.9256
101 BNL 0.9255
102 B3U 0.9254
103 271 0.9252
104 AHC 0.9252
105 GWM 0.9246
106 DYT 0.9244
107 0A9 0.9243
108 CEE 0.9241
109 HXY 0.9239
110 PMB 0.9236
111 3YP 0.9235
112 RUY 0.9225
113 7N0 0.9224
114 A29 0.9222
115 RBJ 0.9219
116 RSO 0.9216
117 P7Y 0.9215
118 8U3 0.9215
119 AMQ 0.9211
120 HY1 0.9208
121 PBA 0.9208
122 M3H 0.9208
123 CLT 0.9207
124 FB2 0.9207
125 MXN 0.9205
126 ISA 0.9203
127 TZM 0.9203
128 DIR 0.9203
129 1M2 0.9191
130 URO 0.9190
131 TLA 0.9189
132 DGL 0.9189
133 F9P 0.9189
134 GLU 0.9188
135 DAH 0.9186
136 GLN 0.9186
137 92K 0.9185
138 TYC 0.9185
139 OTR 0.9183
140 CXF 0.9183
141 PCA 0.9182
142 4BF 0.9177
143 M5E 0.9177
144 HJH 0.9176
145 ALE 0.9176
146 2HC 0.9175
147 PBN 0.9174
148 3HP 0.9173
149 R9S 0.9171
150 HPP 0.9171
151 TSU 0.9171
152 GOJ 0.9169
153 SS1 0.9167
154 PCS 0.9167
155 PZI 0.9166
156 1L5 0.9165
157 LDP 0.9165
158 6FZ 0.9164
159 PFF 0.9163
160 HNL 0.9156
161 RNT 0.9153
162 2UB 0.9151
163 XIY 0.9150
164 HNH 0.9150
165 3H2 0.9150
166 33S 0.9148
167 FUD 0.9148
168 M74 0.9146
169 2IT 0.9146
170 QUS 0.9145
171 PBC 0.9144
172 4NC 0.9143
173 YZM 0.9141
174 3BU 0.9141
175 TEO 0.9140
176 11C 0.9140
177 GRO 0.9139
178 TAG 0.9137
179 EDR 0.9136
180 YRL 0.9135
181 F06 0.9131
182 AEF 0.9131
183 2HG 0.9130
184 RNS 0.9129
185 1SA 0.9129
186 MSR 0.9128
187 BPW 0.9124
188 4FA 0.9123
189 I1E 0.9122
190 R2P 0.9119
191 HC4 0.9119
192 3PF 0.9118
193 J9N 0.9117
194 XUL 0.9117
195 X0V 0.9115
196 6PC 0.9114
197 1Z6 0.9111
198 SAN 0.9109
199 KTJ 0.9108
200 9W5 0.9106
201 LMR 0.9105
202 BAM 0.9103
203 HIC 0.9102
204 OAA 0.9098
205 ONH 0.9097
206 MEQ 0.9096
207 FBS 0.9095
208 PHB 0.9094
209 TZL 0.9094
210 PTU 0.9094
211 CPZ 0.9093
212 LPK 0.9092
213 AOS 0.9091
214 3CR 0.9090
215 2BG 0.9090
216 ASP 0.9088
217 BEN 0.9084
218 OOG 0.9083
219 3PG 0.9082
220 46P 0.9078
221 5OB 0.9076
222 A09 0.9075
223 BZ3 0.9075
224 FCR 0.9070
225 NFM 0.9070
226 PEP 0.9069
227 BEZ 0.9069
228 GLR 0.9068
229 YOF 0.9067
230 FBM 0.9067
231 AHN 0.9066
232 P81 0.9062
233 23J 0.9059
234 2LP 0.9059
235 GLO 0.9058
236 ICB 0.9056
237 SAF 0.9056
238 PHI 0.9053
239 NPO 0.9053
240 7Q1 0.9052
241 DHC 0.9050
242 TOH 0.9050
243 E0O 0.9050
244 YCP 0.9048
245 P80 0.9047
246 C82 0.9047
247 K34 0.9045
248 AMS 0.9043
249 T9G 0.9041
250 HSM 0.9040
251 SEP 0.9040
252 MRZ 0.9040
253 N2Z 0.9035
254 FAN 0.9035
255 NCA 0.9035
256 6M4 0.9034
257 GT4 0.9034
258 ESX 0.9030
259 PEQ 0.9029
260 EKZ 0.9027
261 QSC 0.9027
262 MLT 0.9027
263 R9J 0.9027
264 Q03 0.9022
265 RLG 0.9021
266 0HN 0.9021
267 AC6 0.9016
268 TT4 0.9016
269 Q02 0.9016
270 NIZ 0.9015
271 IFP 0.9015
272 FHC 0.9014
273 DE5 0.9013
274 IOM 0.9012
275 ASC 0.9011
276 1LN 0.9009
277 MMS 0.9009
278 QBM 0.9008
279 PPT 0.9008
280 HNK 0.9007
281 CLU 0.9005
282 FUM 0.9004
283 XX2 0.9004
284 LNR 0.9003
285 1WC 0.9001
286 717 0.9001
287 BHH 0.9000
288 IPO 0.9000
289 SSB 0.9000
290 4ZD 0.8998
291 MES 0.8998
292 OK7 0.8997
293 ISZ 0.8995
294 JRB 0.8995
295 LSQ 0.8995
296 2AL 0.8994
297 ESP 0.8992
298 4JT 0.8992
299 IYR 0.8990
300 JFJ 0.8990
301 OMD 0.8990
302 ZBT 0.8989
303 NIO 0.8989
304 SIN 0.8988
305 N2I 0.8988
306 L5V 0.8987
307 1P3 0.8987
308 TSS 0.8986
309 TAR 0.8985
310 CXP 0.8983
311 BSX 0.8983
312 BZ2 0.8982
313 INO 0.8981
314 7UZ 0.8979
315 42J 0.8979
316 GBN 0.8978
317 6NT 0.8976
318 3LR 0.8975
319 13P 0.8975
320 HDH 0.8973
321 51R 0.8973
322 G3H 0.8972
323 G3P 0.8972
324 M58 0.8971
325 F90 0.8971
326 OEG 0.8970
327 0HO 0.8968
328 S0W 0.8968
329 AX3 0.8966
330 SYM 0.8964
331 B41 0.8963
332 SD4 0.8960
333 ALA ALA 0.8960
334 R67 0.8958
335 S24 0.8957
336 DS0 0.8956
337 5NI 0.8953
338 TZF 0.8953
339 GGL 0.8952
340 TMG 0.8952
341 O45 0.8951
342 SPV 0.8951
343 3SL 0.8950
344 7WG 0.8950
345 4TB 0.8950
346 CXH 0.8947
347 52C 0.8947
348 FBW 0.8947
349 J9Q 0.8946
350 2FT 0.8945
351 4WL 0.8945
352 1DV 0.8944
353 1F1 0.8943
354 EV0 0.8943
355 FTV 0.8943
356 4J8 0.8941
357 6TZ 0.8939
358 36E 0.8939
359 4FH 0.8938
360 DHB 0.8938
361 4SX 0.8938
362 MTL 0.8938
363 XBT 0.8937
364 YPN 0.8937
365 AAS 0.8936
366 XM0 0.8936
367 PBZ 0.8935
368 JZA 0.8934
369 JZ4 0.8931
370 LYS 0.8930
371 M6W 0.8930
372 S2G 0.8929
373 2CL 0.8929
374 UNU 0.8929
375 GZ3 0.8928
376 4CS 0.8927
377 SOR 0.8926
378 GLY GLY 0.8926
379 L99 0.8926
380 SNE 0.8925
381 7MK 0.8923
382 50C 0.8923
383 HWD 0.8923
384 4XF 0.8920
385 DOR 0.8918
386 3AL 0.8917
387 36M 0.8916
388 FB1 0.8914
389 BHU 0.8913
390 PJW 0.8912
391 HG3 0.8910
392 PSJ 0.8906
393 41K 0.8902
394 1X4 0.8901
395 NTN 0.8900
396 AG2 0.8896
397 0OC 0.8896
398 RB5 0.8893
399 3OC 0.8893
400 R20 0.8893
401 PRY 0.8893
402 PZA 0.8892
403 GNW 0.8890
404 BTM 0.8890
405 DGN 0.8889
406 PGH 0.8889
407 B09 0.8887
408 DI6 0.8887
409 GP9 0.8884
410 AL0 0.8882
411 C1M 0.8882
412 FA1 0.8881
413 IAC 0.8881
414 RQD 0.8880
415 GUA 0.8879
416 GLL 0.8879
417 PRO 0.8879
418 UN1 0.8879
419 PGA 0.8878
420 K5W 0.8877
421 KDG 0.8877
422 9ON 0.8877
423 CFA 0.8876
424 DXG 0.8875
425 N3W 0.8869
426 XDK 0.8868
427 TZE 0.8867
428 DHS 0.8865
429 M1Z 0.8865
430 HX8 0.8864
431 M72 0.8861
432 HQJ 0.8861
433 2F6 0.8860
434 PRZ 0.8860
435 Q04 0.8859
436 DAS 0.8858
437 0JD 0.8858
438 8ZE 0.8857
439 650 0.8856
440 HQ9 0.8855
441 FWD 0.8854
442 K6H 0.8853
443 SOL 0.8853
444 MPK 0.8853
445 36Y 0.8851
446 2LT 0.8851
447 0V5 0.8851
448 MQB 0.8850
449 SDD 0.8849
450 AS3 0.8847
451 J9T 0.8846
452 SV4 0.8843
453 XCZ 0.8843
454 B2Y 0.8842
455 61M 0.8840
456 51F 0.8840
457 A9P 0.8840
458 ABI 0.8839
459 PF1 0.8839
460 ROR 0.8838
461 FBV 0.8837
462 7BC 0.8837
463 3GZ 0.8836
464 XYL 0.8835
465 5XA 0.8835
466 92G 0.8833
467 GZL 0.8832
468 UY7 0.8829
469 6NI 0.8829
470 4P5 0.8828
471 97T 0.8823
472 CWD 0.8821
473 HA5 0.8821
474 0QW 0.8821
475 Y4L 0.8820
476 DEE 0.8817
477 2PG 0.8817
478 ORN 0.8816
479 3VW 0.8815
480 15N 0.8814
481 4ZA 0.8814
482 8GL 0.8813
483 069 0.8813
484 7UC 0.8812
485 CMS 0.8812
486 F4K 0.8811
487 5XB 0.8809
488 JB8 0.8808
489 261 0.8808
490 NDH 0.8808
491 2BX 0.8808
492 Q06 0.8807
493 TFB 0.8807
494 9R5 0.8807
495 FIX 0.8806
496 4FP 0.8806
497 GO2 0.8804
498 XLS 0.8804
499 KYN 0.8803
500 KMH 0.8799
501 505 0.8799
502 3HG 0.8799
503 PSE 0.8798
504 GPF 0.8795
505 QDK 0.8790
506 791 0.8790
507 L22 0.8788
508 J6W 0.8788
509 LT2 0.8787
510 TB8 0.8785
511 7QS 0.8784
512 GZ2 0.8782
513 NVU 0.8782
514 CRN 0.8782
515 GCO 0.8782
516 8K2 0.8781
517 ORO 0.8780
518 3OL 0.8779
519 JDN 0.8778
520 9KH 0.8778
521 HHA 0.8776
522 5OO 0.8774
523 1A7 0.8774
524 OSE 0.8774
525 OKG 0.8773
526 2AS 0.8773
527 5WZ 0.8771
528 EVF 0.8771
529 UA5 0.8770
530 SHA 0.8770
531 CS2 0.8770
532 BCU 0.8768
533 1GP 0.8768
534 IOS 0.8768
535 YTX 0.8766
536 152 0.8766
537 L3Q 0.8766
538 SJ5 0.8764
539 6ZX 0.8760
540 IWT 0.8759
541 ISD 0.8758
542 4V2 0.8758
543 XQI 0.8758
544 HYP 0.8757
545 FP1 0.8757
546 HSX 0.8756
547 DC5 0.8756
548 3HB 0.8755
549 EHM 0.8755
550 RM1 0.8755
551 4RW 0.8755
552 LYL 0.8755
553 DAL DAL 0.8753
554 4VY 0.8751
555 CCE 0.8751
556 HPV 0.8750
557 5XC 0.8749
558 S7A 0.8748
559 5FX 0.8745
560 EXD 0.8745
561 QH3 0.8742
562 AVI 0.8738
563 XRX 0.8738
564 45L 0.8737
565 AAN 0.8737
566 EYK 0.8736
567 API 0.8736
568 URP 0.8736
569 TRP 0.8734
570 BPY 0.8733
571 E4P 0.8733
572 AMH 0.8733
573 BY5 0.8732
574 3NY 0.8731
575 AT3 0.8731
576 KTW 0.8729
577 KOJ 0.8729
578 0W8 0.8728
579 IWD 0.8727
580 4MV 0.8723
581 5QY 0.8722
582 PPR 0.8719
583 ESI 0.8716
584 ABF 0.8713
585 1FD 0.8712
586 9SE 0.8712
587 0OL 0.8712
588 2PC 0.8711
589 1XA 0.8710
590 1DU 0.8708
591 F4E 0.8708
592 BWD 0.8706
593 TGX 0.8702
594 428 0.8702
595 MAJ 0.8701
596 PAH 0.8701
597 MPV 0.8699
598 I3E 0.8698
599 7A8 0.8696
600 2B4 0.8695
601 RBL 0.8694
602 5PV 0.8694
603 GVY 0.8694
604 XCG 0.8693
605 F9Y 0.8691
606 ONL 0.8690
607 449 0.8690
608 2ZM 0.8687
609 0A1 0.8687
610 F52 0.8685
611 3S5 0.8685
612 CCU 0.8683
613 88L 0.8679
614 GPJ 0.8679
615 GZQ 0.8678
616 363 0.8678
617 KDF 0.8678
618 JZ5 0.8677
619 E79 0.8676
620 B2J 0.8675
621 1PS 0.8674
622 EYV 0.8674
623 PJL 0.8671
624 SR1 0.8670
625 ARG 0.8669
626 4BY 0.8669
627 P84 0.8666
628 2RH 0.8665
629 XRG 0.8664
630 3A9 0.8664
631 T2D 0.8660
632 3ZB 0.8658
633 HPT 0.8658
634 FOC 0.8657
635 MP5 0.8656
636 4NG 0.8655
637 JAW 0.8654
638 FPL 0.8650
639 6M9 0.8650
640 HJ8 0.8649
641 SNU 0.8649
642 ODO 0.8647
643 RP5 0.8646
644 LNO 0.8645
645 SWA 0.8645
646 6HX 0.8644
647 CH8 0.8642
648 9RH 0.8641
649 RTK 0.8637
650 94W 0.8635
651 NK2 0.8633
652 FOM 0.8632
653 5LA 0.8630
654 9YT 0.8630
655 NBZ 0.8629
656 EOU 0.8625
657 C5A 0.8625
658 LTT 0.8624
659 9J3 0.8624
660 QIC 0.8622
661 AX7 0.8619
662 RP3 0.8618
663 4OG 0.8618
664 F05 0.8616
665 3OM 0.8608
666 HYA 0.8606
667 DBX 0.8606
668 L14 0.8599
669 2FX 0.8596
670 DTR 0.8595
671 MNP 0.8592
672 MAH 0.8592
673 YF3 0.8591
674 1SV 0.8589
675 54F 0.8586
676 2CK 0.8584
677 NAG 0.8582
678 S3C 0.8580
679 AC0 0.8580
680 BE7 0.8578
681 TSR 0.8575
682 ABV 0.8575
683 DZA 0.8572
684 UNJ 0.8566
685 D3G 0.8557
686 JND 0.8557
687 293 0.8556
688 B4O 0.8554
689 KLS 0.8552
690 PC 0.8548
691 ASN 0.8546
692 4NB 0.8542
693 XXG 0.8541
694 FF3 0.8540
695 AEH 0.8533
696 PG0 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2d5z.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
3 1NU4 MLA 11.3402
4 1NU4 MLA 11.3402
5 1NU4 MLA 11.3402
Pocket No.: 2; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2d5z.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
3 1NU4 MLA 11.3402
4 1NU4 MLA 11.3402
5 1NU4 MLA 11.3402
Pocket No.: 3; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 2d5z.bio1) has 88 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
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