Receptor
PDB id Resolution Class Description Source Keywords
3GM0 2.4 Å NON-ENZYME: OTHER ANTI-METHAMPHETAMINE SINGLE CHAIN FV IN COMPLEX WITH MDMA MUS MUSCULUS ANTI-METHAMPHETAMINE ANTIBODY SINGLE CHAIN FV THERAPEUTIC ANTIBODY IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURES OF A THERAPEUTIC SINGLE CHAIN ANTIBODY IN COMPLEX WITH TWO DRUGS OF ABUSE-METHAMPHETAMINE AND 3,4-METHYLENEDIOXYMETHAMPHETAMINE. PROTEIN SCI. V. 18 2336 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B41 A:600;
 Valid;
 none;
 Kd = 17 nM
193.242 C11 H15 N O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GQP 2 Å NON-ENZYME: OTHER STRUCTURE BASED DESIGN OF SUB-NANOMOLAR AFFINITY ANTI-METHAM SINGLE CHAIN ANTIBODIES. MUS MUSCULUS ANTIBODY METH COMPLEX IMMUNOGLOBULIN FOLD ANTI-METH SINGLEANTIBODY FREE METH CONCENTRATION METHAMPHETAMINE VASCULAIMMUNE SYSTEM
Ref.: AFFINITY IMPROVEMENT OF A THERAPEUTIC ANTIBODY TO METHAMPHETAMINE AND AMPHETAMINE THROUGH STRUCTURE-B ANTIBODY ENGINEERING. SCI REP V. 4 3673 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
4 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
5 5YY4 Kd = 140 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
6 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
7 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
8 6QB9 - TLA C4 H6 O6 [C@@H]([C@....
9 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
10 5VF2 - GLC GLC n/a n/a
11 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
12 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
13 6FRJ Kd = 141 uM ALA PRO ASP T9E ARG PRO NH2 A2G n/a n/a
14 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
15 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
16 6FZR - ALA PRO ASP THR ARG PRO EEQ n/a n/a
17 6FZQ - ALA PRO ASP THR ARG PRO EEN n/a n/a
18 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
19 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B41; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 B41 1 1
2 MR1 0.510638 0.710526
Similar Ligands (3D)
Ligand no: 1; Ligand: B41; Similar ligands found: 569
No: Ligand Similarity coefficient
1 TRP 0.9608
2 3VX 0.9603
3 DHY 0.9542
4 SYE 0.9523
5 9BF 0.9508
6 EYV 0.9506
7 GO2 0.9503
8 TSR 0.9493
9 YOF 0.9489
10 DTR 0.9481
11 NAL 0.9459
12 IOS 0.9451
13 ZON 0.9444
14 8U3 0.9434
15 FWD 0.9425
16 I2E 0.9422
17 IAC 0.9420
18 IOP 0.9418
19 TYR 0.9411
20 4Z9 0.9411
21 DAH 0.9408
22 LTN 0.9386
23 363 0.9371
24 AAN 0.9369
25 MQB 0.9368
26 CWD 0.9350
27 MMS 0.9346
28 0A1 0.9345
29 8XL 0.9339
30 3IL 0.9338
31 ENO 0.9332
32 EYJ 0.9331
33 AZY 0.9322
34 RVE 0.9321
35 ZIQ 0.9289
36 EYY 0.9288
37 DTY 0.9284
38 N7I 0.9284
39 FT6 0.9278
40 DEW 0.9275
41 DHC 0.9275
42 4AF 0.9274
43 IYR 0.9264
44 4HP 0.9259
45 4NS 0.9259
46 4NP 0.9258
47 FER 0.9258
48 4BX 0.9256
49 TYE 0.9254
50 BWD 0.9252
51 MP5 0.9249
52 PHE 0.9249
53 TYC 0.9244
54 TMG 0.9239
55 DCZ 0.9231
56 QIV 0.9230
57 4OG 0.9228
58 GO8 0.9228
59 5WN 0.9226
60 NPA 0.9224
61 CTE 0.9221
62 D8Q 0.9218
63 GWM 0.9213
64 61M 0.9213
65 ITW 0.9209
66 2FX 0.9209
67 6N4 0.9208
68 CIY 0.9208
69 YF3 0.9207
70 QBM 0.9203
71 CFA 0.9201
72 HWD 0.9196
73 96Z 0.9194
74 NFM 0.9192
75 IWD 0.9190
76 KYN 0.9186
77 NIY 0.9184
78 3C4 0.9182
79 TSS 0.9181
80 PH3 0.9178
81 C0W 0.9178
82 ALE 0.9177
83 EUH 0.9175
84 1BW 0.9173
85 2JX 0.9172
86 KF5 0.9171
87 S24 0.9169
88 1F1 0.9167
89 ZEA 0.9167
90 BL0 0.9164
91 2UD 0.9164
92 MAJ 0.9164
93 3VW 0.9163
94 CXH 0.9160
95 DUR 0.9159
96 M5H 0.9158
97 N91 0.9158
98 LL2 0.9154
99 3IB 0.9153
100 BQ2 0.9153
101 6C5 0.9153
102 657 0.9149
103 PNP 0.9147
104 TR7 0.9146
105 PFF 0.9146
106 PPN 0.9137
107 NWD 0.9135
108 LVD 0.9134
109 NVU 0.9134
110 A7H 0.9133
111 36M 0.9131
112 AMR 0.9130
113 848 0.9129
114 27K 0.9129
115 XEN 0.9127
116 FPL 0.9126
117 5B2 0.9125
118 JB8 0.9123
119 SRO 0.9119
120 AEG 0.9117
121 78U 0.9115
122 92P 0.9114
123 HPP 0.9111
124 HLP 0.9111
125 LDP 0.9111
126 CC5 0.9109
127 PLP 0.9106
128 LDC 0.9094
129 EQW 0.9092
130 P80 0.9091
131 6DP 0.9090
132 ZIP 0.9086
133 S0F 0.9085
134 XI7 0.9084
135 MD6 0.9082
136 VM1 0.9082
137 JY2 0.9076
138 HJH 0.9076
139 F4E 0.9076
140 9UL 0.9073
141 2KU 0.9071
142 PLR 0.9066
143 DDU 0.9065
144 APS 0.9063
145 C53 0.9062
146 2LT 0.9061
147 HL4 0.9060
148 6FZ 0.9058
149 HSX 0.9056
150 TB8 0.9056
151 JDN 0.9056
152 AHC 0.9055
153 PBN 0.9055
154 4MB 0.9055
155 GT4 0.9053
156 AC2 0.9052
157 NAG 0.9049
158 TOH 0.9048
159 H35 0.9046
160 6ZX 0.9044
161 X6P 0.9044
162 ABF 0.9042
163 JXK 0.9041
164 C2Y 0.9038
165 9B3 0.9036
166 M3Q 0.9033
167 4I8 0.9029
168 PPT 0.9026
169 N9J 0.9025
170 J4K 0.9024
171 ZEZ 0.9024
172 OW7 0.9023
173 3IP 0.9022
174 NFZ 0.9021
175 S7G 0.9019
176 BZQ 0.9017
177 GC2 0.9017
178 G6P 0.9016
179 4BF 0.9016
180 4XF 0.9016
181 PF1 0.9014
182 UA5 0.9014
183 5LD 0.9014
184 G1P 0.9014
185 11X 0.9012
186 3N1 0.9012
187 3EB 0.9012
188 6MW 0.9010
189 LTT 0.9009
190 THM 0.9007
191 S0W 0.9006
192 6J9 0.9006
193 H4B 0.9005
194 YTX 0.9004
195 M78 0.9001
196 HBI 0.8999
197 FCW 0.8998
198 OA1 0.8996
199 QH3 0.8995
200 5DS 0.8993
201 ARP 0.8991
202 6HP 0.8989
203 BK9 0.8989
204 N2I 0.8987
205 H7Y 0.8984
206 PO6 0.8983
207 CH8 0.8982
208 ERZ 0.8981
209 TZM 0.8978
210 LNR 0.8978
211 4FP 0.8977
212 5O6 0.8976
213 XRX 0.8975
214 MJ5 0.8975
215 1VK 0.8973
216 B5A 0.8970
217 B40 0.8970
218 YIE 0.8968
219 6L6 0.8968
220 7MX 0.8964
221 LL1 0.8963
222 K7M 0.8963
223 EXG 0.8961
224 6C9 0.8961
225 H7S 0.8960
226 0OO 0.8957
227 3QO 0.8956
228 9VQ 0.8954
229 5RP 0.8952
230 DJN 0.8950
231 RK4 0.8950
232 2O8 0.8950
233 2L1 0.8950
234 SY4 0.8948
235 DTE 0.8947
236 WA2 0.8946
237 BGP 0.8946
238 EN1 0.8945
239 0QA 0.8945
240 Q9P 0.8944
241 XRS 0.8941
242 PRO GLY 0.8940
243 Q9Z 0.8939
244 JXT 0.8938
245 A7Q 0.8937
246 QMS 0.8936
247 C9M 0.8936
248 ETV 0.8935
249 263 0.8935
250 JXQ 0.8934
251 ATX 0.8934
252 FK8 0.8933
253 RP5 0.8933
254 BB4 0.8932
255 BPW 0.8931
256 0OY 0.8929
257 C4E 0.8929
258 4MP 0.8929
259 86L 0.8928
260 26P 0.8927
261 GNW 0.8927
262 SB7 0.8926
263 HNL 0.8921
264 HX8 0.8920
265 YPN 0.8920
266 3D3 0.8920
267 5F5 0.8919
268 NGA 0.8919
269 4ZD 0.8918
270 5TO 0.8917
271 4Z1 0.8916
272 QUS 0.8915
273 JPQ 0.8915
274 M02 0.8915
275 5C1 0.8914
276 PPY 0.8914
277 AVA 0.8914
278 88L 0.8914
279 49P 0.8913
280 QME 0.8911
281 5DL 0.8911
282 42J 0.8910
283 PMP 0.8910
284 8OE 0.8910
285 OOG 0.8910
286 BG6 0.8910
287 RQD 0.8909
288 OJD 0.8909
289 H2B 0.8909
290 5ER 0.8908
291 5GT 0.8908
292 9FH 0.8908
293 P7Y 0.8907
294 CS2 0.8907
295 22F 0.8905
296 SQV 0.8903
297 4YZ 0.8901
298 GB4 0.8899
299 6HO 0.8898
300 JYT 0.8897
301 1QP 0.8897
302 3H2 0.8895
303 GZV 0.8894
304 K82 0.8893
305 JYK 0.8892
306 5E5 0.8892
307 2UB 0.8891
308 ENG 0.8891
309 6Q3 0.8890
310 HWH 0.8890
311 RP3 0.8888
312 XQI 0.8887
313 ARG 0.8886
314 5F1 0.8885
315 CX4 0.8885
316 258 0.8885
317 HXY 0.8884
318 E4P 0.8883
319 4CF 0.8882
320 DBS 0.8881
321 EQA 0.8881
322 PQZ 0.8880
323 OHJ 0.8880
324 Z13 0.8879
325 N1E 0.8879
326 H4E 0.8879
327 BDI 0.8878
328 SAF 0.8876
329 6VD 0.8875
330 22L 0.8871
331 0OL 0.8871
332 4TB 0.8870
333 9F8 0.8869
334 SSC 0.8869
335 7N8 0.8868
336 3SU 0.8867
337 3L1 0.8866
338 EWG 0.8863
339 SBK 0.8863
340 YI6 0.8861
341 HA6 0.8860
342 HNK 0.8857
343 6C4 0.8856
344 TLM 0.8856
345 NFA 0.8856
346 FTV 0.8855
347 HL6 0.8854
348 HIC 0.8854
349 0LH 0.8853
350 GLP 0.8853
351 F90 0.8853
352 JF5 0.8850
353 DEZ 0.8849
354 P93 0.8849
355 531 0.8849
356 1OS 0.8847
357 0FR 0.8846
358 8ZE 0.8843
359 HHH 0.8842
360 2FY 0.8842
361 8OB 0.8840
362 1BN 0.8839
363 3XR 0.8837
364 STT 0.8837
365 TLG 0.8836
366 F06 0.8836
367 YE6 0.8835
368 ASE 0.8835
369 E1P 0.8834
370 6C8 0.8834
371 F52 0.8833
372 1L5 0.8833
373 9KZ 0.8832
374 5F8 0.8832
375 CSN 0.8832
376 SJK 0.8831
377 EXR 0.8830
378 DI6 0.8830
379 RPN 0.8828
380 3TC 0.8827
381 5SP 0.8826
382 NIP 0.8824
383 5FL 0.8824
384 GCO 0.8823
385 9VZ 0.8821
386 MXD 0.8821
387 1PS 0.8821
388 MDR 0.8819
389 6FG 0.8816
390 3LJ 0.8816
391 1YO 0.8816
392 TL6 0.8814
393 WCU 0.8813
394 2DL 0.8810
395 TXW 0.8809
396 G8V 0.8806
397 PXP 0.8804
398 RES 0.8803
399 4AB 0.8801
400 AUV 0.8800
401 AHN 0.8799
402 THU 0.8799
403 GXG 0.8799
404 WVV 0.8798
405 KLV 0.8797
406 YIH 0.8796
407 EGV 0.8795
408 8YH 0.8793
409 O45 0.8792
410 9GP 0.8790
411 D1Y 0.8788
412 5MD 0.8788
413 JGY 0.8787
414 5PV 0.8784
415 PQT 0.8782
416 HFA 0.8782
417 NBG 0.8779
418 5O5 0.8779
419 E9P 0.8779
420 3D1 0.8778
421 0DN 0.8778
422 A8K 0.8777
423 JF2 0.8776
424 4WF 0.8776
425 FCD 0.8776
426 A4V 0.8776
427 AEH 0.8775
428 30G 0.8775
429 0NX 0.8774
430 7VY 0.8773
431 S7A 0.8772
432 LLT 0.8771
433 BSA 0.8769
434 K4V 0.8768
435 P9E 0.8768
436 E9S 0.8767
437 ISA 0.8763
438 N2Y 0.8763
439 JGB 0.8760
440 BHS 0.8759
441 R9G 0.8759
442 EOL 0.8756
443 YZM 0.8755
444 0XR 0.8754
445 GHQ 0.8753
446 N9M 0.8753
447 4GU 0.8753
448 ZME 0.8752
449 BRH 0.8750
450 D1G 0.8744
451 I59 0.8744
452 F63 0.8744
453 2HC 0.8743
454 3XH 0.8743
455 L21 0.8742
456 MJW 0.8741
457 PHI 0.8739
458 IC9 0.8737
459 STV 0.8736
460 IPD 0.8734
461 JOV 0.8733
462 CCV 0.8729
463 NK5 0.8725
464 SCT 0.8721
465 HPT 0.8720
466 AVO 0.8719
467 MUX 0.8718
468 8MP 0.8717
469 3D8 0.8716
470 BZM 0.8715
471 3Y7 0.8715
472 ZZU 0.8714
473 DX5 0.8711
474 4AV 0.8710
475 GLU 0.8708
476 CHQ 0.8707
477 HNM 0.8706
478 2J5 0.8704
479 1FD 0.8703
480 M74 0.8703
481 X0T 0.8701
482 3QM 0.8700
483 GJG 0.8699
484 54Z 0.8698
485 PUE 0.8697
486 FWB 0.8694
487 M4E 0.8694
488 A3M 0.8691
489 MZM 0.8691
490 Q5M 0.8690
491 DE3 0.8688
492 2LY 0.8688
493 54F 0.8686
494 KPV 0.8686
495 NEO 0.8680
496 79W 0.8679
497 4R1 0.8678
498 D2G 0.8677
499 9W5 0.8677
500 PTB 0.8673
501 0OP 0.8673
502 TU0 0.8671
503 PZP 0.8669
504 M28 0.8669
505 VXX 0.8669
506 6DQ 0.8668
507 1X4 0.8667
508 Z70 0.8666
509 EXL 0.8664
510 P2L 0.8663
511 7AP 0.8663
512 67Y 0.8659
513 FNA 0.8659
514 DXG 0.8659
515 F6P 0.8659
516 J0Z 0.8657
517 GZ2 0.8652
518 TZP 0.8649
519 C9E 0.8649
520 J9Y 0.8649
521 0GA 0.8648
522 7PJ 0.8646
523 A6P 0.8645
524 22T 0.8642
525 GXD 0.8639
526 CXP 0.8637
527 LGT 0.8636
528 MPU 0.8636
529 MCY 0.8632
530 GNR 0.8630
531 E0O 0.8630
532 A7N 0.8628
533 TA6 0.8624
534 S7D 0.8623
535 VD9 0.8622
536 GLR 0.8622
537 0QW 0.8618
538 DER 0.8611
539 B61 0.8611
540 B86 0.8609
541 3DT 0.8607
542 1AJ 0.8606
543 B15 0.8604
544 KDG 0.8601
545 D3G 0.8598
546 CMU 0.8597
547 ID2 0.8596
548 A5P 0.8595
549 W23 0.8591
550 L99 0.8590
551 DXP 0.8584
552 JA3 0.8578
553 5BT 0.8576
554 G30 0.8575
555 ZMG 0.8569
556 QIF 0.8568
557 S8V 0.8568
558 BCU 0.8566
559 EGR 0.8566
560 6U5 0.8558
561 5TT 0.8552
562 JXW 0.8550
563 OKM 0.8545
564 327 0.8539
565 API 0.8538
566 C6Z 0.8538
567 D6G 0.8535
568 SHI 0.8530
569 HJ7 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GQP; Ligand: B40; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4gqp.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1MJJ HAL 38.3562
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