Receptor
PDB id Resolution Class Description Source Keywords
4Z9B 2.41 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE P ISOFORM A COMPLEXED WITH BENZYLPHOSPHONIC ACID HOMO SAPIENS PROTEIN TYROSINE PHOSPHATASE HYDROLASE PROTEIN-LIGAND COMPBENZYLPHOSPHONIC ACID
Ref.: CRYSTAL STRUCTURES OF THE APO FORM AND A COMPLEX OF LMW-PTP WITH A PHOSPHONIC ACID PROVIDE NEW EVIDENCE SECONDARY SITE POTENTIALLY RELATED TO THE ANCHORAGE NATURAL SUBSTRATES. BIOORG.MED.CHEM. V. 23 4462 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B85 A:301;
Valid;
none;
submit data
172.118 C7 H9 O3 P c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KQG 1.5 Å EC: 3.1.3.48 CO-CRYSTAL STRUCTURE OF LMW-PTP IN COMPLEX WITH 2-(BENZOTHIA YLAMINO)-2-OXO-1-PHENYLETHANESULFONIC ACID HOMO SAPIENS LMW-PTP INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR C
Ref.: INHIBITION OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE BY AN INDUCED-FIT MECHANISM. J.MED.CHEM. 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 1D1Q - 4NP C6 H6 N O6 P c1cc(ccc1[....
5 1D2A - ADE C5 H5 N5 c1[nH]c2c(....
6 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B85; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B85 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: B85; Similar ligands found: 731
No: Ligand Similarity coefficient
1 SYC 1.0000
2 HPS 0.9993
3 PMF 0.9968
4 QMP 0.9863
5 GWM 0.9665
6 Q03 0.9652
7 Q02 0.9593
8 SEP 0.9573
9 I4B 0.9571
10 M4T 0.9561
11 OSE 0.9548
12 PAC 0.9537
13 PHE 0.9512
14 3QM 0.9503
15 DS0 0.9502
16 K7M 0.9460
17 PO6 0.9450
18 B40 0.9448
19 MES 0.9445
20 QY9 0.9424
21 8U3 0.9419
22 152 0.9416
23 PHU 0.9410
24 AMS 0.9406
25 FK8 0.9404
26 PMB 0.9400
27 3PG 0.9397
28 J0Z 0.9396
29 URS 0.9377
30 TSU 0.9372
31 268 0.9363
32 R2P 0.9353
33 AKG 0.9349
34 TYL 0.9347
35 AEG 0.9342
36 HCI 0.9338
37 4HP 0.9337
38 BNF 0.9331
39 HPV 0.9320
40 PBA 0.9312
41 TYE 0.9311
42 DPN 0.9303
43 3HP 0.9300
44 SAN 0.9291
45 HSO 0.9290
46 FB2 0.9289
47 G3H 0.9287
48 NFA 0.9284
49 CXP 0.9281
50 N4B 0.9281
51 CFI 0.9272
52 TPA 0.9267
53 HFA 0.9267
54 1X4 0.9266
55 GPJ 0.9264
56 GPF 0.9264
57 173 0.9260
58 SPA 0.9257
59 PEP 0.9254
60 INO 0.9249
61 9RW 0.9248
62 FAN 0.9247
63 IZC 0.9245
64 258 0.9244
65 BTM 0.9243
66 SMN 0.9240
67 HF2 0.9239
68 GRO 0.9237
69 M3H 0.9233
70 X0V 0.9232
71 EKZ 0.9231
72 HG3 0.9227
73 PRA 0.9225
74 ISZ 0.9222
75 R9S 0.9218
76 4J8 0.9218
77 MUC 0.9212
78 OGA 0.9209
79 4P5 0.9207
80 BHO 0.9204
81 PIM 0.9201
82 FBS 0.9199
83 PZI 0.9199
84 1SA 0.9198
85 CCE 0.9197
86 P7Y 0.9196
87 TCA 0.9187
88 4SX 0.9187
89 2HO 0.9185
90 PEA 0.9183
91 HY1 0.9183
92 K34 0.9181
93 G3P 0.9180
94 DHY 0.9180
95 LT1 0.9178
96 2HG 0.9176
97 PEL 0.9176
98 DGN 0.9174
99 PBN 0.9173
100 GVM 0.9172
101 PGH 0.9172
102 DHB 0.9172
103 HIS 0.9171
104 DGL 0.9170
105 XIZ 0.9169
106 NIZ 0.9169
107 49F 0.9168
108 M6H 0.9168
109 8OZ 0.9167
110 P58 0.9167
111 E4P 0.9166
112 4WL 0.9165
113 MAJ 0.9163
114 S2G 0.9163
115 S8V 0.9162
116 HMS 0.9162
117 OHP 0.9159
118 PPY 0.9155
119 ESP 0.9151
120 UA5 0.9150
121 271 0.9149
122 36E 0.9148
123 ONL 0.9147
124 J9T 0.9147
125 GZ3 0.9142
126 6NT 0.9141
127 88L 0.9139
128 K5W 0.9138
129 6FZ 0.9135
130 0HN 0.9135
131 3LR 0.9134
132 3NY 0.9134
133 3C4 0.9132
134 PAH 0.9130
135 AC6 0.9129
136 FBM 0.9127
137 SHI 0.9126
138 4NC 0.9124
139 I1E 0.9124
140 CYX 0.9121
141 GLU 0.9121
142 CXF 0.9121
143 4ZA 0.9121
144 IP8 0.9120
145 AAS 0.9119
146 BEZ 0.9119
147 13P 0.9118
148 4LV 0.9117
149 M5E 0.9116
150 OTR 0.9115
151 PIY 0.9114
152 GLN 0.9113
153 PHB 0.9113
154 PAB 0.9113
155 KTA 0.9112
156 BZ2 0.9110
157 GJZ 0.9110
158 NM3 0.9109
159 3S5 0.9108
160 S2P 0.9106
161 EDR 0.9106
162 069 0.9105
163 A09 0.9102
164 RMN 0.9099
165 5NI 0.9099
166 PGA 0.9097
167 Q9Z 0.9097
168 93K 0.9095
169 2ZM 0.9095
170 2PG 0.9094
171 NYL 0.9094
172 XIY 0.9093
173 NCT 0.9092
174 CHH 0.9091
175 EVF 0.9091
176 TYR 0.9091
177 51R 0.9091
178 1F1 0.9088
179 9RH 0.9086
180 9ON 0.9085
181 PPR 0.9081
182 DHI 0.9080
183 61M 0.9079
184 NPO 0.9078
185 1Y6 0.9077
186 FBW 0.9076
187 ICB 0.9075
188 2IT 0.9073
189 F9P 0.9072
190 CEE 0.9070
191 MYJ 0.9070
192 4MA 0.9069
193 ESX 0.9069
194 SAF 0.9069
195 4LR 0.9069
196 BPW 0.9065
197 3FH 0.9065
198 0HO 0.9064
199 DE5 0.9063
200 SME 0.9063
201 MEQ 0.9062
202 CHB 0.9060
203 LFC 0.9057
204 97T 0.9057
205 4FH 0.9056
206 TYC 0.9054
207 OK7 0.9054
208 DIR 0.9051
209 3SL 0.9050
210 SD4 0.9050
211 PH3 0.9049
212 LNR 0.9048
213 SG3 0.9047
214 R9M 0.9047
215 1M2 0.9047
216 CLT 0.9046
217 PFF 0.9045
218 M45 0.9045
219 3YP 0.9045
220 PC 0.9044
221 P9P 0.9043
222 6NI 0.9043
223 FCR 0.9043
224 EN1 0.9043
225 7N0 0.9041
226 IFP 0.9040
227 SPV 0.9039
228 N9J 0.9039
229 DTY 0.9037
230 1GP 0.9037
231 HQJ 0.9035
232 GGL 0.9033
233 HHH 0.9032
234 264 0.9031
235 RSO 0.9031
236 F4E 0.9030
237 P80 0.9027
238 BNS 0.9027
239 AHN 0.9022
240 BNL 0.9021
241 MSR 0.9019
242 DYT 0.9019
243 FEH 0.9019
244 GUA 0.9014
245 FOM 0.9013
246 SRT 0.9013
247 B3U 0.9012
248 A3M 0.9011
249 YRL 0.9009
250 HX4 0.9005
251 GP9 0.9003
252 AHC 0.9002
253 4PN 0.9002
254 NNO 0.9002
255 JZ7 0.9001
256 3HB 0.9001
257 3AB 0.9001
258 M4S 0.8999
259 2UB 0.8998
260 4FA 0.8997
261 TIH 0.8996
262 UFV 0.8996
263 PCS 0.8995
264 XM0 0.8994
265 ABF 0.8992
266 OMD 0.8991
267 SW7 0.8988
268 GAB 0.8988
269 ISA 0.8987
270 IHB 0.8985
271 2BG 0.8985
272 J9Q 0.8985
273 1BN 0.8985
274 PBZ 0.8985
275 3PP 0.8984
276 AEF 0.8980
277 3A9 0.8979
278 9TW 0.8979
279 2BX 0.8978
280 L5V 0.8977
281 23J 0.8977
282 X1S 0.8976
283 92K 0.8976
284 A29 0.8976
285 QSB 0.8975
286 HPP 0.8974
287 A5E 0.8974
288 6TZ 0.8972
289 PPT 0.8969
290 LMR 0.8968
291 GVG 0.8968
292 DHS 0.8968
293 RBJ 0.8967
294 AT3 0.8967
295 AOT 0.8967
296 IWT 0.8963
297 4BF 0.8962
298 BEN 0.8961
299 HC4 0.8960
300 URO 0.8960
301 FBV 0.8960
302 XXG 0.8958
303 CPZ 0.8958
304 52C 0.8957
305 EXD 0.8957
306 8K2 0.8956
307 OOG 0.8955
308 N2Z 0.8955
309 LDP 0.8954
310 ABI 0.8952
311 TZE 0.8952
312 BSX 0.8952
313 7VP 0.8952
314 263 0.8950
315 SDF 0.8950
316 HQ9 0.8950
317 HSM 0.8946
318 SVD 0.8944
319 PBC 0.8943
320 1DJ 0.8942
321 ICO 0.8942
322 ZON 0.8941
323 LYS 0.8941
324 M74 0.8938
325 HBD 0.8938
326 HSX 0.8936
327 FBJ 0.8935
328 F98 0.8934
329 S24 0.8934
330 MPV 0.8934
331 XCZ 0.8933
332 J9N 0.8932
333 ENO 0.8932
334 AX3 0.8931
335 0BP 0.8931
336 6PC 0.8931
337 DI6 0.8930
338 BAM 0.8929
339 HBA 0.8928
340 PLU 0.8927
341 2AL 0.8927
342 717 0.8926
343 PHI 0.8925
344 HDH 0.8924
345 0V5 0.8923
346 FHC 0.8921
347 2LP 0.8921
348 ASP 0.8921
349 S0W 0.8920
350 Y4L 0.8920
351 IAC 0.8920
352 ALA ALA 0.8920
353 NCA 0.8919
354 4LW 0.8918
355 PRY 0.8917
356 FHB 0.8917
357 HIC 0.8915
358 IOS 0.8914
359 YOF 0.8914
360 TSS 0.8913
361 SHA 0.8912
362 COI 0.8912
363 4JT 0.8912
364 2HC 0.8912
365 SS2 0.8911
366 R20 0.8911
367 JLZ 0.8910
368 HL4 0.8909
369 2O6 0.8909
370 FB1 0.8909
371 FP1 0.8908
372 JZ4 0.8908
373 YPN 0.8907
374 5WZ 0.8905
375 4NG 0.8905
376 MNN 0.8903
377 269 0.8903
378 DAH 0.8902
379 261 0.8901
380 RP3 0.8900
381 KPA 0.8900
382 2CL 0.8899
383 HNK 0.8899
384 33S 0.8898
385 4A3 0.8896
386 SYM 0.8894
387 36Y 0.8893
388 7WG 0.8893
389 8WO 0.8892
390 JFJ 0.8891
391 TZF 0.8890
392 ZBT 0.8890
393 129 0.8890
394 OEG 0.8890
395 1L5 0.8889
396 YZM 0.8885
397 KMH 0.8882
398 6DP 0.8880
399 RHU 0.8879
400 UN1 0.8879
401 Z82 0.8878
402 SOR 0.8877
403 DAL DAL 0.8876
404 OAA 0.8876
405 NIO 0.8875
406 FF3 0.8874
407 DBX 0.8872
408 GDE 0.8872
409 RUY 0.8871
410 MZT 0.8870
411 3PF 0.8869
412 AFS 0.8868
413 IC9 0.8868
414 JAW 0.8867
415 1LN 0.8866
416 KOJ 0.8865
417 1DU 0.8864
418 LEU 0.8862
419 CFA 0.8861
420 FA1 0.8861
421 TZL 0.8860
422 E0O 0.8860
423 3HG 0.8859
424 NFM 0.8859
425 CCD 0.8859
426 M2K 0.8858
427 7BC 0.8857
428 2HU 0.8857
429 ANN 0.8856
430 BRH 0.8854
431 HJH 0.8853
432 R9J 0.8853
433 53C 0.8853
434 9FL 0.8852
435 QUS 0.8852
436 8ZE 0.8851
437 JZA 0.8850
438 5RN 0.8849
439 APG 0.8849
440 PEQ 0.8848
441 4TB 0.8848
442 BZ3 0.8847
443 MTL 0.8847
444 PSE 0.8846
445 RLG 0.8846
446 MXN 0.8844
447 5XB 0.8844
448 CCU 0.8844
449 L99 0.8843
450 DHR 0.8839
451 TIU 0.8839
452 JB8 0.8838
453 XBT 0.8838
454 HHI 0.8838
455 IOM 0.8838
456 FOC 0.8836
457 XQI 0.8836
458 51F 0.8835
459 TEO 0.8835
460 MJ2 0.8834
461 URP 0.8834
462 45L 0.8834
463 RAT 0.8833
464 4JQ 0.8832
465 I3A 0.8831
466 TZM 0.8830
467 CXH 0.8829
468 JDN 0.8827
469 ASC 0.8826
470 1DV 0.8825
471 5XC 0.8823
472 SNU 0.8821
473 5OB 0.8818
474 1FD 0.8816
475 BCU 0.8815
476 1SH 0.8813
477 JF6 0.8812
478 T9G 0.8810
479 XX2 0.8810
480 0VT 0.8810
481 GZL 0.8808
482 TSR 0.8807
483 ES2 0.8807
484 RP5 0.8806
485 A13 0.8805
486 RUJ 0.8805
487 PCA 0.8804
488 RTK 0.8803
489 GLY GLY 0.8803
490 0OC 0.8802
491 1P8 0.8801
492 AMQ 0.8801
493 NSB 0.8800
494 5QY 0.8799
495 3HM 0.8798
496 GLO 0.8797
497 0A9 0.8797
498 HNL 0.8796
499 3OC 0.8796
500 4JC 0.8795
501 4YO 0.8794
502 1A7 0.8794
503 2FT 0.8794
504 SKF 0.8794
505 0JD 0.8794
506 J6W 0.8793
507 AX7 0.8790
508 PNZ 0.8788
509 TGX 0.8786
510 PRZ 0.8785
511 4V2 0.8785
512 DAS 0.8785
513 ODO 0.8784
514 KVP 0.8783
515 8XL 0.8782
516 5LA 0.8780
517 OKG 0.8778
518 CH9 0.8778
519 DHK 0.8778
520 FA0 0.8778
521 BHH 0.8777
522 56D 0.8777
523 B09 0.8776
524 LSQ 0.8776
525 TAG 0.8776
526 5RP 0.8774
527 NVU 0.8774
528 MLT 0.8773
529 ALE 0.8771
530 NLE 0.8771
531 KJU 0.8768
532 1WC 0.8768
533 HXY 0.8768
534 HL5 0.8767
535 42J 0.8767
536 15N 0.8766
537 X1P 0.8766
538 DOB 0.8764
539 MP5 0.8762
540 DE3 0.8762
541 ESI 0.8762
542 5RO 0.8762
543 4VP 0.8761
544 AL0 0.8761
545 SIN 0.8760
546 7MK 0.8754
547 C1M 0.8753
548 DZA 0.8752
549 MR1 0.8751
550 MET 0.8750
551 4CS 0.8749
552 SLS 0.8748
553 9ZE 0.8747
554 M58 0.8745
555 P9E 0.8744
556 7MU 0.8743
557 DBH 0.8743
558 6M4 0.8742
559 HA5 0.8742
560 92P 0.8742
561 KTW 0.8742
562 SN4 0.8741
563 ABV 0.8741
564 3AL 0.8741
565 IYR 0.8741
566 N2I 0.8738
567 JRB 0.8735
568 TLA 0.8735
569 TH7 0.8733
570 8GL 0.8732
571 3NT 0.8731
572 PKU 0.8731
573 1Z6 0.8731
574 KBB 0.8730
575 1XA 0.8728
576 SS1 0.8725
577 GBN 0.8724
578 GZ2 0.8723
579 449 0.8722
580 5FX 0.8722
581 UNJ 0.8721
582 KTJ 0.8720
583 0F9 0.8719
584 K97 0.8719
585 F31 0.8719
586 ORN 0.8719
587 HNH 0.8718
588 I3E 0.8716
589 KMT 0.8716
590 E1T 0.8715
591 826 0.8715
592 8WT 0.8714
593 7A8 0.8711
594 3BU 0.8711
595 XUL 0.8711
596 DHC 0.8709
597 AMH 0.8708
598 YTX 0.8705
599 LYL 0.8703
600 RB5 0.8703
601 CTL 0.8702
602 4XF 0.8701
603 XDK 0.8701
604 ORO 0.8701
605 C2Y 0.8700
606 DCO 0.8698
607 AAN 0.8696
608 FUD 0.8695
609 M4E 0.8693
610 2RH 0.8692
611 ES5 0.8691
612 PJW 0.8689
613 DXP 0.8689
614 LT2 0.8687
615 VNL 0.8685
616 505 0.8684
617 41K 0.8683
618 2C2 0.8682
619 FBB 0.8682
620 4M0 0.8681
621 H42 0.8680
622 MQN 0.8680
623 JND 0.8678
624 JB5 0.8677
625 M6W 0.8675
626 92G 0.8674
627 SYV 0.8673
628 FBA 0.8671
629 5CU 0.8670
630 4BZ 0.8669
631 9BF 0.8668
632 NDH 0.8668
633 L22 0.8667
634 0TU 0.8667
635 AS3 0.8667
636 E5X 0.8666
637 ASN 0.8666
638 KVV 0.8666
639 APS 0.8665
640 9KH 0.8665
641 4BY 0.8664
642 03V 0.8662
643 KBZ 0.8659
644 OCH 0.8659
645 BHA 0.8659
646 VXX 0.8656
647 COU 0.8655
648 PSJ 0.8654
649 MWP 0.8651
650 LLQ 0.8650
651 GO2 0.8649
652 MS9 0.8648
653 CLU 0.8648
654 4XV 0.8646
655 RM1 0.8646
656 ZXD 0.8642
657 ASO 0.8641
658 3ZB 0.8639
659 Q07 0.8637
660 0W1 0.8636
661 EV0 0.8635
662 N3W 0.8634
663 2FY 0.8633
664 D48 0.8633
665 4FS 0.8630
666 9SE 0.8629
667 C82 0.8628
668 BDP 0.8627
669 0LH 0.8626
670 QSC 0.8623
671 9CA 0.8622
672 1IT 0.8621
673 2F6 0.8621
674 428 0.8620
675 ONR 0.8620
676 P81 0.8620
677 SKM 0.8620
678 GVY 0.8620
679 AOS 0.8619
680 EYV 0.8619
681 15E 0.8619
682 K2T 0.8617
683 FBU 0.8616
684 1P3 0.8614
685 FA3 0.8613
686 2AQ 0.8611
687 PJL 0.8607
688 6RQ 0.8607
689 XYH 0.8605
690 XRS 0.8604
691 DIN 0.8602
692 F9Y 0.8600
693 IOP 0.8599
694 9FE 0.8598
695 6KT 0.8598
696 94W 0.8596
697 8NB 0.8596
698 4NM 0.8595
699 XYL 0.8592
700 PG3 0.8591
701 9B3 0.8584
702 TTL 0.8582
703 C5A 0.8581
704 JTH 0.8581
705 6OT 0.8576
706 5GU 0.8575
707 GOJ 0.8574
708 LAO 0.8573
709 JYD 0.8572
710 4XS 0.8571
711 AC0 0.8571
712 RQD 0.8569
713 XSP 0.8567
714 270 0.8566
715 H8N 0.8565
716 GZQ 0.8564
717 174 0.8559
718 4NZ 0.8558
719 DTR 0.8555
720 4JM 0.8555
721 7QS 0.8554
722 KDV 0.8554
723 TRP 0.8552
724 SNE 0.8552
725 J5I 0.8551
726 54Z 0.8550
727 57O 0.8547
728 XRX 0.8544
729 A9P 0.8530
730 G3E 0.8527
731 4NB 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KQG; Ligand: 6VX; 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: 5kqg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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