Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B40 H:1201;
Valid;
none;
Kd = 0.79 nM
149.233 C10 H15 N 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: B40; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B40 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: B40; Similar ligands found: 668
No: Ligand Similarity coefficient
1 PHE 0.9988
2 K7M 0.9843
3 NFA 0.9690
4 M4T 0.9667
5 PAC 0.9659
6 3QM 0.9642
7 HFA 0.9640
8 PRA 0.9638
9 LT1 0.9628
10 HSO 0.9622
11 3H2 0.9599
12 PBN 0.9592
13 PH3 0.9588
14 S2P 0.9583
15 268 0.9582
16 BNF 0.9575
17 DIR 0.9573
18 QY9 0.9571
19 N4B 0.9558
20 HIS 0.9549
21 DPN 0.9547
22 TYR 0.9547
23 I4B 0.9534
24 PMF 0.9534
25 SHI 0.9530
26 264 0.9527
27 TYE 0.9524
28 AOT 0.9521
29 4LV 0.9508
30 AEG 0.9486
31 HCI 0.9486
32 PPY 0.9482
33 GJZ 0.9481
34 SYC 0.9475
35 TIH 0.9471
36 HF2 0.9465
37 PHU 0.9464
38 NCT 0.9458
39 PTU 0.9454
40 OGA 0.9452
41 TYL 0.9451
42 B85 0.9448
43 8OZ 0.9447
44 HPS 0.9434
45 PO6 0.9433
46 TCA 0.9431
47 M3H 0.9426
48 XIZ 0.9420
49 TPA 0.9413
50 URS 0.9411
51 MNN 0.9409
52 4LW 0.9404
53 BNL 0.9403
54 DE5 0.9395
55 258 0.9393
56 B3U 0.9377
57 4BF 0.9376
58 1BN 0.9369
59 MXN 0.9367
60 DYT 0.9365
61 AKG 0.9359
62 GLU 0.9358
63 QMP 0.9357
64 HIC 0.9355
65 BRH 0.9355
66 56D 0.9351
67 ENO 0.9351
68 FK8 0.9339
69 J0Z 0.9334
70 ISZ 0.9329
71 HHI 0.9325
72 HL4 0.9320
73 N9J 0.9318
74 PFF 0.9317
75 4HP 0.9316
76 DTY 0.9315
77 HC4 0.9313
78 JF6 0.9311
79 TYC 0.9303
80 M74 0.9297
81 PCS 0.9296
82 LNR 0.9296
83 OTR 0.9294
84 FHC 0.9290
85 3C4 0.9290
86 AMQ 0.9288
87 49F 0.9285
88 EN1 0.9283
89 3HP 0.9282
90 R2P 0.9282
91 DHI 0.9280
92 HJH 0.9278
93 173 0.9274
94 1M2 0.9271
95 LDP 0.9271
96 DGN 0.9271
97 9RW 0.9269
98 1DJ 0.9268
99 HNL 0.9267
100 0A9 0.9266
101 GLN 0.9264
102 SPA 0.9260
103 PHI 0.9259
104 XIY 0.9258
105 F9P 0.9255
106 KTA 0.9251
107 HY1 0.9250
108 GWM 0.9248
109 A09 0.9248
110 3PG 0.9245
111 MEQ 0.9243
112 GVG 0.9240
113 4XF 0.9238
114 7BC 0.9234
115 F4E 0.9232
116 CUW 0.9231
117 P7Y 0.9230
118 NYL 0.9223
119 HX4 0.9220
120 ESX 0.9220
121 R9S 0.9219
122 BZ2 0.9214
123 PEA 0.9209
124 263 0.9208
125 F06 0.9205
126 S2G 0.9199
127 5WZ 0.9199
128 BPW 0.9198
129 Q03 0.9195
130 IWT 0.9195
131 GRO 0.9194
132 FEH 0.9193
133 P58 0.9192
134 PZI 0.9192
135 SMN 0.9189
136 PEL 0.9186
137 ISA 0.9186
138 J9N 0.9183
139 271 0.9174
140 ESP 0.9174
141 4WL 0.9171
142 PIM 0.9171
143 BHO 0.9169
144 YPN 0.9164
145 NIZ 0.9164
146 4P5 0.9163
147 LVD 0.9163
148 OHP 0.9163
149 O45 0.9162
150 DHY 0.9162
151 J9T 0.9161
152 CFI 0.9159
153 CLT 0.9157
154 ICB 0.9157
155 M5E 0.9155
156 GLO 0.9155
157 6FZ 0.9154
158 MMS 0.9153
159 2UB 0.9153
160 CXP 0.9153
161 2HG 0.9153
162 7VP 0.9150
163 Q9Z 0.9150
164 GT4 0.9148
165 ONL 0.9146
166 PBA 0.9146
167 9ON 0.9145
168 FBM 0.9143
169 DAH 0.9142
170 7C3 0.9141
171 F90 0.9141
172 LYS 0.9137
173 APG 0.9136
174 36E 0.9134
175 4ZD 0.9133
176 I1E 0.9133
177 4FA 0.9130
178 4TB 0.9130
179 RLG 0.9129
180 3GZ 0.9127
181 SD4 0.9127
182 PIY 0.9126
183 MSR 0.9124
184 MPV 0.9122
185 QUS 0.9120
186 TAG 0.9119
187 4PN 0.9118
188 SOR 0.9118
189 HHH 0.9111
190 HNK 0.9108
191 FB2 0.9108
192 DGL 0.9107
193 4ZA 0.9107
194 3YP 0.9103
195 YOF 0.9103
196 AC6 0.9101
197 M6H 0.9100
198 PMB 0.9100
199 YRL 0.9099
200 RUY 0.9098
201 SEP 0.9097
202 HDH 0.9097
203 BEZ 0.9096
204 DHS 0.9096
205 R20 0.9094
206 MTL 0.9090
207 SAF 0.9087
208 KDG 0.9086
209 AHC 0.9085
210 IC9 0.9085
211 S8V 0.9084
212 CPZ 0.9083
213 RNT 0.9081
214 HWD 0.9079
215 COI 0.9069
216 R9J 0.9068
217 0BP 0.9068
218 RMN 0.9068
219 P80 0.9067
220 P81 0.9067
221 M45 0.9064
222 GOJ 0.9062
223 SNU 0.9062
224 C1M 0.9062
225 3CR 0.9060
226 2HC 0.9058
227 46P 0.9056
228 1L5 0.9056
229 R9M 0.9056
230 HPP 0.9054
231 2BG 0.9054
232 DLY 0.9054
233 NFM 0.9054
234 OOG 0.9052
235 URO 0.9052
236 C82 0.9050
237 36Y 0.9046
238 RJY 0.9046
239 MUC 0.9045
240 INO 0.9045
241 RNS 0.9042
242 A5E 0.9041
243 CEE 0.9041
244 PEP 0.9039
245 L5V 0.9039
246 2LP 0.9038
247 PHB 0.9036
248 SSB 0.9035
249 MES 0.9035
250 HL5 0.9035
251 OK7 0.9033
252 2IT 0.9033
253 GGL 0.9033
254 AEF 0.9030
255 TZM 0.9030
256 S0W 0.9028
257 HGA 0.9027
258 RBJ 0.9024
259 CXF 0.9019
260 LSQ 0.9019
261 ASC 0.9017
262 AHN 0.9017
263 CXH 0.9017
264 BNS 0.9013
265 152 0.9011
266 GP9 0.9011
267 61M 0.9008
268 ALE 0.9008
269 8U3 0.9007
270 GO2 0.9005
271 HQJ 0.9004
272 XDK 0.9004
273 IYR 0.9004
274 DS0 0.9001
275 HNH 0.9000
276 069 0.9000
277 PGH 0.8995
278 DE3 0.8995
279 I38 0.8995
280 6TZ 0.8995
281 J9Q 0.8994
282 NLE 0.8993
283 36M 0.8989
284 GLY GLY 0.8987
285 R67 0.8987
286 YZM 0.8986
287 4JT 0.8983
288 JZA 0.8983
289 BSX 0.8982
290 HG3 0.8980
291 2BX 0.8979
292 PBC 0.8978
293 0HN 0.8977
294 6Q3 0.8976
295 AG2 0.8975
296 6NT 0.8975
297 MRZ 0.8975
298 JRB 0.8974
299 261 0.8974
300 3OL 0.8973
301 N2Z 0.8973
302 ARG 0.8972
303 42J 0.8972
304 B41 0.8970
305 92G 0.8969
306 HSM 0.8968
307 GUA 0.8968
308 BEN 0.8967
309 FAN 0.8966
310 OMD 0.8965
311 1WC 0.8963
312 FTV 0.8962
313 SAN 0.8962
314 A29 0.8961
315 DI6 0.8960
316 ALA ALA 0.8960
317 CH9 0.8960
318 PBZ 0.8959
319 L22 0.8958
320 EDR 0.8957
321 ONH 0.8953
322 FBJ 0.8953
323 52C 0.8952
324 ESI 0.8952
325 HXY 0.8949
326 QBM 0.8948
327 OSE 0.8947
328 ORN 0.8944
329 AMS 0.8944
330 SS1 0.8944
331 45L 0.8943
332 GZL 0.8941
333 BHH 0.8941
334 3VW 0.8939
335 3A9 0.8938
336 0HO 0.8938
337 OAA 0.8937
338 4SX 0.8937
339 1X4 0.8936
340 G3P 0.8935
341 LNO 0.8935
342 DHB 0.8933
343 97T 0.8933
344 1F1 0.8931
345 5XA 0.8929
346 E0O 0.8929
347 23J 0.8928
348 3HG 0.8928
349 TZL 0.8927
350 ZBT 0.8927
351 MLT 0.8926
352 DEW 0.8924
353 LL2 0.8922
354 TT4 0.8921
355 1A7 0.8920
356 AL0 0.8919
357 KMH 0.8918
358 SME 0.8918
359 3LR 0.8918
360 EQW 0.8917
361 0VT 0.8916
362 C53 0.8914
363 SPV 0.8913
364 FP1 0.8913
365 XQI 0.8913
366 AX3 0.8912
367 T2D 0.8911
368 RSO 0.8911
369 CK2 0.8911
370 KMT 0.8911
371 2PG 0.8910
372 QH3 0.8910
373 M6W 0.8907
374 PPT 0.8907
375 2CL 0.8907
376 KTJ 0.8906
377 92K 0.8904
378 DHR 0.8904
379 717 0.8903
380 5XC 0.8902
381 S24 0.8900
382 FUD 0.8898
383 54D 0.8896
384 7N0 0.8894
385 SRT 0.8893
386 BPY 0.8891
387 2ZM 0.8890
388 492 0.8889
389 CS2 0.8888
390 FWD 0.8888
391 9W5 0.8887
392 13P 0.8886
393 D3G 0.8885
394 GNW 0.8885
395 B09 0.8885
396 LMR 0.8884
397 L99 0.8884
398 MET 0.8884
399 SDD 0.8882
400 5NI 0.8882
401 GLR 0.8881
402 11C 0.8877
403 DAL DAL 0.8877
404 OHJ 0.8877
405 UN1 0.8877
406 N6C 0.8876
407 1Z6 0.8876
408 2F6 0.8875
409 SHA 0.8873
410 4BY 0.8873
411 G3H 0.8871
412 795 0.8870
413 TB8 0.8869
414 K34 0.8868
415 XUL 0.8867
416 505 0.8866
417 2FX 0.8866
418 K6V 0.8865
419 Y4L 0.8863
420 PRY 0.8861
421 7WG 0.8861
422 0NX 0.8860
423 Q06 0.8860
424 Q04 0.8860
425 FA1 0.8859
426 AAN 0.8859
427 EVF 0.8859
428 3NY 0.8856
429 TSU 0.8856
430 2AL 0.8854
431 OEG 0.8854
432 LFC 0.8852
433 EV0 0.8851
434 JAW 0.8850
435 6NI 0.8846
436 TSS 0.8846
437 BCU 0.8845
438 1LN 0.8845
439 3SL 0.8845
440 4V2 0.8842
441 XBT 0.8841
442 K6H 0.8840
443 CK1 0.8840
444 JZ7 0.8839
445 8WT 0.8839
446 CWD 0.8838
447 LLH 0.8837
448 PSJ 0.8836
449 JZ4 0.8836
450 HBD 0.8835
451 SIN 0.8835
452 PGA 0.8834
453 0A1 0.8833
454 3BU 0.8831
455 KOJ 0.8831
456 SYM 0.8830
457 E4P 0.8828
458 7MU 0.8828
459 PRZ 0.8826
460 Q02 0.8825
461 PPR 0.8823
462 L13 0.8822
463 EYV 0.8821
464 4Z3 0.8821
465 URP 0.8820
466 AVI 0.8819
467 TZF 0.8819
468 3OC 0.8818
469 FCR 0.8818
470 X0V 0.8817
471 4FP 0.8817
472 N2I 0.8817
473 2FT 0.8816
474 CHH 0.8814
475 DAR 0.8813
476 7UZ 0.8813
477 CLU 0.8811
478 3QO 0.8811
479 GPF 0.8811
480 RA7 0.8811
481 1XA 0.8810
482 4VY 0.8810
483 JDN 0.8809
484 2HO 0.8809
485 PJW 0.8809
486 ABI 0.8806
487 7Q1 0.8805
488 ACA 0.8798
489 HPV 0.8798
490 TLM 0.8797
491 A9P 0.8796
492 IWD 0.8796
493 5XB 0.8795
494 TZE 0.8795
495 JB8 0.8795
496 HSX 0.8794
497 GCO 0.8794
498 5FX 0.8791
499 PJL 0.8791
500 EOU 0.8791
501 SQ4 0.8790
502 TOH 0.8790
503 OKG 0.8788
504 2CO 0.8784
505 XYH 0.8784
506 TSR 0.8783
507 9B3 0.8783
508 BTM 0.8777
509 MHO 0.8774
510 BZ3 0.8774
511 CCU 0.8773
512 GLY ALA 0.8771
513 A3M 0.8770
514 RP5 0.8770
515 BWD 0.8767
516 1GP 0.8766
517 NF3 0.8766
518 FBS 0.8766
519 MLZ 0.8765
520 4MV 0.8765
521 TMG 0.8765
522 DTR 0.8764
523 TRP 0.8762
524 9RH 0.8762
525 4J8 0.8761
526 4CS 0.8761
527 XLS 0.8761
528 XYL 0.8761
529 RAT 0.8761
530 8GL 0.8761
531 RBL 0.8760
532 P84 0.8760
533 LYL 0.8759
534 1PS 0.8758
535 HJ8 0.8756
536 0JD 0.8756
537 15N 0.8756
538 RB5 0.8752
539 HQ9 0.8751
540 7QS 0.8751
541 HA5 0.8750
542 SOL 0.8750
543 AAS 0.8749
544 CFA 0.8744
545 IP8 0.8743
546 51F 0.8741
547 H4E 0.8740
548 GZ2 0.8740
549 YTX 0.8739
550 GPJ 0.8739
551 OCA 0.8737
552 9J3 0.8735
553 HPN 0.8733
554 DHM 0.8733
555 LGT 0.8729
556 DEE 0.8729
557 50C 0.8728
558 SV4 0.8723
559 DZA 0.8721
560 DXG 0.8720
561 8ZE 0.8720
562 CCE 0.8719
563 MAJ 0.8718
564 DQY 0.8717
565 CCV 0.8717
566 N2Y 0.8716
567 2LT 0.8715
568 1Y6 0.8715
569 EKZ 0.8714
570 GZ3 0.8713
571 AS3 0.8713
572 7R4 0.8713
573 FOC 0.8713
574 HMS 0.8712
575 LTN 0.8712
576 MR1 0.8711
577 54F 0.8710
578 HX2 0.8708
579 IAC 0.8708
580 2D8 0.8707
581 KYN 0.8705
582 EOL 0.8701
583 N3W 0.8700
584 P72 0.8698
585 M3P 0.8698
586 RUJ 0.8697
587 ZON 0.8692
588 41K 0.8690
589 AMH 0.8689
590 IOS 0.8688
591 RP3 0.8688
592 5OB 0.8687
593 DAS 0.8687
594 NM3 0.8685
595 5OO 0.8681
596 5DL 0.8680
597 MAH 0.8680
598 MED 0.8677
599 MSL 0.8674
600 1CO 0.8674
601 IPO 0.8674
602 6ZX 0.8673
603 S3C 0.8673
604 ONR 0.8673
605 TGX 0.8670
606 UA5 0.8670
607 B3M 0.8668
608 DAV 0.8668
609 40E 0.8663
610 CCD 0.8662
611 GGB 0.8662
612 MZT 0.8660
613 ABF 0.8660
614 TEO 0.8659
615 MEV 0.8659
616 IXW 0.8658
617 AOS 0.8658
618 HYA 0.8658
619 Z70 0.8656
620 K80 0.8655
621 BZE 0.8652
622 BP7 0.8650
623 LTL 0.8649
624 3S5 0.8649
625 C0H 0.8647
626 2B4 0.8643
627 ODO 0.8641
628 SNE 0.8639
629 88L 0.8638
630 ISD 0.8634
631 ASN 0.8632
632 6J5 0.8629
633 PSE 0.8629
634 9R5 0.8629
635 7A8 0.8627
636 RM1 0.8625
637 M1T 0.8623
638 MSE 0.8620
639 F9Y 0.8618
640 4LR 0.8618
641 TIU 0.8612
642 9ZE 0.8612
643 I3E 0.8611
644 650 0.8610
645 1FD 0.8610
646 HPT 0.8607
647 NNO 0.8604
648 MPK 0.8603
649 KDV 0.8600
650 T9G 0.8600
651 CYX 0.8595
652 MP5 0.8594
653 5GU 0.8593
654 DLT 0.8593
655 EGR 0.8592
656 PQT 0.8585
657 X48 0.8581
658 129 0.8581
659 0F9 0.8580
660 SN4 0.8577
661 86L 0.8560
662 S0F 0.8558
663 X1R 0.8557
664 KPA 0.8554
665 9SE 0.8552
666 3AL 0.8545
667 W29 0.8545
668 B4O 0.8521
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
APoc FAQ
Feedback