Receptor
PDB id Resolution Class Description Source Keywords
1pa9 2 Å EC: 3.1.3.48 YERSINIA PROTEIN-TYROSINE PHOSPHATASE COMPLEXED WITH PNCS (Y PASTEURELLA X,PTPASE,YOP51DELTA162) (CATALYTIC DOMAIN, RESI4 68) MUTANT WITH CYS 235 REPLACED BY ARG (C235R) YERSINIA ENTEROCOLITICA HYDROLASE VIRULENCE
Ref.: CRYSTAL STRUCTURE OF THE YERSINIA PROTEIN-TYROSINE PHOSPHATASE YOPH COMPLEXED WITH A SPECIFIC SMALL MO INHIBITOR J.BIOL.CHEM. V. 278 33392 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CSN A:737;
Valid;
none;
Ki = 25 uM
235.171 C6 H5 N O7 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PA9 2 Å EC: 3.1.3.48 YERSINIA PROTEIN-TYROSINE PHOSPHATASE COMPLEXED WITH PNCS (Y PASTEURELLA X,PTPASE,YOP51DELTA162) (CATALYTIC DOMAIN, RESI4 68) MUTANT WITH CYS 235 REPLACED BY ARG (C235R) YERSINIA ENTEROCOLITICA HYDROLASE VIRULENCE
Ref.: CRYSTAL STRUCTURE OF THE YERSINIA PROTEIN-TYROSINE PHOSPHATASE YOPH COMPLEXED WITH A SPECIFIC SMALL MO INHIBITOR J.BIOL.CHEM. V. 278 33392 2003
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CSN; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CSN 1 1
2 F0M 0.568182 0.685185
3 4NC 0.44186 0.698113
4 MYJ 0.422222 0.622642
5 DNF 0.413043 0.614035
6 4NS 0.413043 0.903846
Similar Ligands (3D)
Ligand no: 1; Ligand: CSN; Similar ligands found: 734
No: Ligand Similarity coefficient
1 QMS 0.9419
2 AZM 0.9414
3 30G 0.9411
4 MNP 0.9391
5 S0E 0.9379
6 67X 0.9374
7 IOS 0.9371
8 M3Q 0.9369
9 4AV 0.9351
10 FZ0 0.9336
11 JP2 0.9331
12 ZON 0.9330
13 BZJ 0.9324
14 MHK 0.9319
15 6DP 0.9310
16 EUE 0.9306
17 5GV 0.9300
18 NPA 0.9300
19 5GT 0.9295
20 SKF 0.9294
21 P9E 0.9293
22 MAJ 0.9292
23 R8Y 0.9286
24 MB1 0.9277
25 S3P 0.9257
26 MZM 0.9243
27 XEN 0.9242
28 9ZE 0.9239
29 4I8 0.9238
30 I59 0.9230
31 J38 0.9223
32 LEL 0.9222
33 657 0.9221
34 DRG 0.9219
35 TCR 0.9218
36 2O6 0.9217
37 7ZC 0.9214
38 IQ5 0.9211
39 CKA 0.9208
40 MYI 0.9205
41 TQU 0.9203
42 NWD 0.9201
43 1X7 0.9188
44 OIA 0.9183
45 K4V 0.9182
46 PDC 0.9176
47 790 0.9172
48 EYJ 0.9170
49 PEY 0.9169
50 SLS 0.9165
51 IAC 0.9162
52 OMD 0.9153
53 6KT 0.9152
54 HJ7 0.9151
55 FXH 0.9145
56 HNT 0.9141
57 G1P 0.9140
58 772 0.9140
59 ALN 0.9136
60 WV7 0.9134
61 5F5 0.9134
62 BQ2 0.9130
63 BIK 0.9130
64 8GK 0.9130
65 2JK 0.9128
66 TSR 0.9127
67 RD4 0.9126
68 15N 0.9121
69 EWG 0.9120
70 HLD 0.9119
71 0A1 0.9118
72 EV2 0.9117
73 M78 0.9113
74 N1E 0.9109
75 7I2 0.9108
76 2SX 0.9107
77 SRO 0.9104
78 JB8 0.9100
79 BCU 0.9099
80 363 0.9099
81 VFG 0.9091
82 VM1 0.9091
83 NLA 0.9090
84 DNC 0.9090
85 HQ9 0.9084
86 1X8 0.9082
87 JAW 0.9082
88 3EB 0.9082
89 SYE 0.9081
90 PUE 0.9077
91 6FB 0.9077
92 RKV 0.9070
93 FWB 0.9070
94 0JD 0.9064
95 CX4 0.9063
96 RVE 0.9063
97 NAG 0.9063
98 DG2 0.9061
99 NQM 0.9058
100 KJU 0.9056
101 OTD 0.9053
102 NVU 0.9051
103 4A5 0.9049
104 428 0.9047
105 78Y 0.9045
106 4BY 0.9045
107 DTR 0.9042
108 GC2 0.9039
109 M5H 0.9038
110 MQB 0.9037
111 9FE 0.9036
112 PD2 0.9036
113 KFN 0.9034
114 LP8 0.9032
115 AMR 0.9029
116 E1T 0.9029
117 CRB 0.9029
118 DEW 0.9025
119 5NS 0.9025
120 5F8 0.9024
121 7O4 0.9024
122 LFQ 0.9023
123 9FL 0.9023
124 EYA 0.9021
125 QMR 0.9020
126 OW7 0.9019
127 RA7 0.9019
128 535 0.9015
129 FCD 0.9015
130 PQZ 0.9014
131 DA4 0.9014
132 DK1 0.9013
133 VNL 0.9011
134 NDG 0.9008
135 4AU 0.9006
136 EV3 0.9005
137 BL0 0.9004
138 MS0 0.9002
139 9UL 0.9002
140 S7A 0.9001
141 0FK 0.9001
142 3A9 0.9000
143 L22 0.8999
144 NAL 0.8999
145 61M 0.8998
146 1F1 0.8998
147 X6P 0.8997
148 EUH 0.8996
149 KYA 0.8995
150 2GQ 0.8994
151 AVA 0.8993
152 6NT 0.8991
153 92P 0.8991
154 0GZ 0.8991
155 4NP 0.8988
156 JDN 0.8988
157 4OG 0.8988
158 5TZ 0.8987
159 V1T 0.8985
160 N2I 0.8984
161 9R5 0.8983
162 U7E 0.8983
163 NIY 0.8982
164 ANF 0.8980
165 BN1 0.8979
166 Y3L 0.8979
167 5VL 0.8978
168 TXW 0.8977
169 TWB 0.8977
170 7FF 0.8976
171 HA5 0.8975
172 KDV 0.8974
173 0F9 0.8973
174 ZZA 0.8973
175 HLP 0.8972
176 THA 0.8971
177 2ZM 0.8971
178 TRP 0.8971
179 HBO 0.8969
180 5LD 0.8968
181 TIA 0.8964
182 I2E 0.8960
183 X0U 0.8960
184 49P 0.8957
185 1AJ 0.8957
186 EXR 0.8957
187 9CA 0.8955
188 8ZE 0.8955
189 F31 0.8952
190 8NX 0.8951
191 0XT 0.8950
192 GNR 0.8949
193 G14 0.8948
194 5DS 0.8948
195 EYY 0.8947
196 BK9 0.8947
197 AA 0.8946
198 6NI 0.8945
199 4ME 0.8945
200 5NI 0.8944
201 1IT 0.8943
202 9KZ 0.8941
203 2HU 0.8940
204 MD6 0.8940
205 3NY 0.8938
206 ZIQ 0.8937
207 9KH 0.8936
208 5GU 0.8936
209 5FL 0.8936
210 7MW 0.8935
211 LDR 0.8935
212 5WY 0.8933
213 4KL 0.8930
214 8G0 0.8929
215 6R8 0.8928
216 0LO 0.8927
217 94W 0.8925
218 091 0.8925
219 YO5 0.8924
220 WUB 0.8922
221 NBG 0.8919
222 ABI 0.8919
223 4TU 0.8918
224 4MB 0.8918
225 0HO 0.8918
226 KMY 0.8917
227 PRL 0.8917
228 GL1 0.8917
229 YE6 0.8915
230 EVF 0.8914
231 PAU 0.8914
232 JCZ 0.8914
233 TNX 0.8912
234 AJ1 0.8912
235 1A7 0.8912
236 0HN 0.8911
237 RNO 0.8911
238 LL1 0.8911
239 ST2 0.8910
240 9AP 0.8910
241 5SJ 0.8908
242 AN3 0.8908
243 3IL 0.8908
244 9BF 0.8907
245 463 0.8906
246 2JX 0.8906
247 795 0.8905
248 N4E 0.8905
249 4Z9 0.8904
250 AUV 0.8904
251 ROI 0.8904
252 YTX 0.8903
253 7ME 0.8902
254 DDU 0.8902
255 W81 0.8901
256 JTA 0.8901
257 S7G 0.8900
258 BB4 0.8899
259 KW8 0.8899
260 N2M 0.8898
261 8RK 0.8898
262 774 0.8896
263 GNV 0.8896
264 PJW 0.8896
265 2D2 0.8895
266 HRM 0.8895
267 ISJ 0.8895
268 K48 0.8894
269 6ZW 0.8894
270 B21 0.8894
271 15E 0.8892
272 GO2 0.8890
273 JF1 0.8888
274 CWJ 0.8888
275 L1T 0.8888
276 EYV 0.8887
277 SNO 0.8887
278 4RU 0.8887
279 3VW 0.8886
280 D3G 0.8886
281 1VK 0.8885
282 BIO 0.8883
283 YZ9 0.8883
284 3R4 0.8881
285 344 0.8879
286 EXL 0.8878
287 J6W 0.8878
288 MP5 0.8878
289 OKM 0.8876
290 NGT 0.8875
291 BGU 0.8875
292 7QD 0.8874
293 KWQ 0.8872
294 57O 0.8872
295 6QF 0.8872
296 SSC 0.8872
297 96Z 0.8872
298 FTV 0.8871
299 27B 0.8871
300 5WN 0.8870
301 7MX 0.8869
302 3ZB 0.8867
303 HNQ 0.8867
304 2UZ 0.8866
305 ESX 0.8865
306 4NZ 0.8863
307 4BL 0.8863
308 OA1 0.8861
309 5E5 0.8861
310 1L5 0.8861
311 8HC 0.8860
312 2LW 0.8860
313 CFA 0.8859
314 D2G 0.8859
315 PQT 0.8858
316 3MB 0.8857
317 5XC 0.8856
318 TT4 0.8856
319 ZEC 0.8856
320 VKE 0.8853
321 XI7 0.8853
322 JHY 0.8852
323 VXX 0.8851
324 EPR 0.8851
325 CH9 0.8851
326 GFP 0.8850
327 I7B 0.8849
328 3QV 0.8848
329 ONR 0.8847
330 ANC 0.8845
331 X11 0.8845
332 KTW 0.8844
333 EY7 0.8843
334 PQK 0.8843
335 0LH 0.8842
336 NCD 0.8842
337 YE7 0.8842
338 EN1 0.8841
339 TSS 0.8840
340 D1G 0.8840
341 4XY 0.8840
342 5B2 0.8839
343 4MU 0.8838
344 N8Y 0.8838
345 88L 0.8837
346 5OF 0.8836
347 JV4 0.8836
348 FIX 0.8835
349 B41 0.8832
350 6VD 0.8832
351 LF5 0.8831
352 IOP 0.8830
353 2LY 0.8829
354 KED 0.8828
355 LTN 0.8828
356 XDK 0.8826
357 L98 0.8826
358 KWH 0.8822
359 0NX 0.8822
360 CHQ 0.8822
361 OVM 0.8821
362 8XL 0.8821
363 3SU 0.8820
364 YIE 0.8820
365 EYM 0.8819
366 3J8 0.8819
367 ODK 0.8819
368 GRX 0.8819
369 6MW 0.8815
370 0UL 0.8814
371 JMG 0.8814
372 YKG 0.8814
373 AVO 0.8813
374 VD9 0.8813
375 HQJ 0.8812
376 JAA 0.8812
377 3R6 0.8810
378 FC2 0.8810
379 36M 0.8810
380 M6Z 0.8809
381 IPT 0.8809
382 TYR 0.8808
383 F12 0.8807
384 1N4 0.8806
385 GDL 0.8805
386 3VQ 0.8805
387 REL 0.8805
388 A5H 0.8804
389 FUJ 0.8803
390 CIT 0.8802
391 R9Y 0.8802
392 EXD 0.8802
393 S60 0.8802
394 39U 0.8801
395 VFM 0.8801
396 8CC 0.8800
397 XFE 0.8800
398 C2Y 0.8798
399 3XR 0.8796
400 FBF 0.8796
401 1AL 0.8796
402 8VN 0.8794
403 67Y 0.8793
404 DNA 0.8793
405 UNJ 0.8793
406 36E 0.8792
407 S7J 0.8791
408 KYN 0.8789
409 4VY 0.8789
410 7WR 0.8788
411 4XF 0.8787
412 IQZ 0.8785
413 5VJ 0.8783
414 II4 0.8782
415 2UD 0.8781
416 I7A 0.8781
417 BA5 0.8781
418 LGT 0.8781
419 XQK 0.8780
420 CE2 0.8779
421 OW4 0.8779
422 GP1 0.8778
423 LR5 0.8777
424 EUG 0.8776
425 E0O 0.8776
426 N91 0.8776
427 AVR 0.8776
428 E4P 0.8774
429 9FH 0.8773
430 SG2 0.8772
431 DJN 0.8772
432 ESP 0.8771
433 SQV 0.8770
434 VYM 0.8769
435 2FX 0.8769
436 TMG 0.8768
437 4FF 0.8768
438 5AD 0.8768
439 28S 0.8766
440 8U3 0.8764
441 0F3 0.8764
442 OVP 0.8763
443 2K8 0.8763
444 BZQ 0.8762
445 CK2 0.8762
446 ESI 0.8762
447 92G 0.8761
448 TWO 0.8759
449 NFZ 0.8758
450 DUR 0.8758
451 MST 0.8758
452 T6Z 0.8756
453 ZYR 0.8755
454 PH3 0.8755
455 JXZ 0.8755
456 IFG 0.8754
457 IQQ 0.8754
458 8W9 0.8754
459 0FR 0.8753
460 IPD 0.8752
461 APS 0.8752
462 4HM 0.8752
463 5OB 0.8752
464 A5P 0.8751
465 FUD 0.8751
466 L07 0.8751
467 PPT 0.8750
468 4V2 0.8750
469 ITE 0.8750
470 0GY 0.8750
471 NGO 0.8750
472 6HO 0.8748
473 K7H 0.8748
474 4NO 0.8747
475 AM1 0.8744
476 PNP 0.8744
477 6DH 0.8743
478 3VX 0.8743
479 YZM 0.8743
480 H4E 0.8743
481 PLP 0.8743
482 SBK 0.8743
483 P84 0.8743
484 AZY 0.8743
485 RSV 0.8742
486 H4B 0.8740
487 R1P 0.8739
488 R20 0.8738
489 68A 0.8737
490 X48 0.8736
491 8VE 0.8736
492 JYT 0.8735
493 FLC 0.8735
494 5V7 0.8735
495 FHC 0.8734
496 CPW 0.8733
497 5LA 0.8732
498 PNZ 0.8731
499 W22 0.8731
500 ANN 0.8730
501 HHS 0.8729
502 4JC 0.8729
503 M4E 0.8729
504 GNY 0.8728
505 THM 0.8727
506 12T 0.8726
507 6J9 0.8722
508 JF2 0.8722
509 H7S 0.8722
510 PRO GLY 0.8722
511 R9G 0.8722
512 JBZ 0.8721
513 1FE 0.8721
514 54X 0.8720
515 8WO 0.8720
516 6TZ 0.8719
517 PFL 0.8719
518 3TC 0.8719
519 2J2 0.8718
520 ALA GLU 0.8717
521 KF5 0.8714
522 4CM 0.8714
523 78U 0.8712
524 DCZ 0.8709
525 GOE 0.8708
526 982 0.8706
527 8NB 0.8705
528 BP7 0.8704
529 ES2 0.8704
530 492 0.8704
531 MS9 0.8703
532 ARP 0.8700
533 PIQ 0.8700
534 G6P 0.8699
535 CG8 0.8698
536 F95 0.8697
537 GLY LEU 0.8697
538 ALE 0.8697
539 KDM 0.8695
540 E7S 0.8695
541 KDG 0.8695
542 5V5 0.8694
543 OUB 0.8693
544 2BG 0.8693
545 GTV 0.8692
546 Z13 0.8692
547 AES 0.8692
548 HBI 0.8692
549 DHC 0.8691
550 LQ2 0.8690
551 CTE 0.8690
552 JXK 0.8690
553 BPU 0.8689
554 3W8 0.8689
555 7FU 0.8689
556 T1N 0.8689
557 0J4 0.8689
558 V55 0.8688
559 1QP 0.8687
560 F2W 0.8685
561 AM4 0.8685
562 NPX 0.8685
563 5PX 0.8684
564 OQC 0.8684
565 JG8 0.8684
566 FWD 0.8683
567 S6P 0.8683
568 2KA 0.8682
569 9F8 0.8681
570 GZ2 0.8681
571 C82 0.8681
572 KP2 0.8679
573 F0J 0.8679
574 1P8 0.8679
575 DHY 0.8679
576 CWD 0.8678
577 AAN 0.8677
578 Q8G 0.8677
579 BZM 0.8675
580 0OL 0.8675
581 9LI 0.8674
582 GNJ 0.8674
583 L5V 0.8674
584 DXK 0.8673
585 ENO 0.8672
586 IWT 0.8672
587 XCG 0.8671
588 833 0.8671
589 Z5P 0.8671
590 PMP 0.8671
591 BWD 0.8671
592 KLE 0.8670
593 Y4L 0.8670
594 BVA 0.8669
595 P9T 0.8669
596 IL5 0.8666
597 9UG 0.8666
598 WVV 0.8665
599 GNL 0.8664
600 A9B 0.8663
601 J9Q 0.8663
602 TQL 0.8663
603 3N4 0.8661
604 2F6 0.8660
605 GSY 0.8660
606 86L 0.8659
607 K68 0.8658
608 GNM 0.8658
609 JA8 0.8657
610 BZ2 0.8656
611 J1K 0.8656
612 39Z 0.8656
613 ZME 0.8656
614 JXW 0.8655
615 F52 0.8654
616 3HP 0.8652
617 0DF 0.8651
618 2FY 0.8651
619 KTJ 0.8651
620 NLG 0.8650
621 4G2 0.8650
622 A7H 0.8649
623 0SY 0.8648
624 P80 0.8646
625 7VP 0.8646
626 PA5 0.8645
627 U1K 0.8645
628 NID 0.8643
629 4YO 0.8642
630 PRZ 0.8642
631 HA6 0.8642
632 NGA 0.8641
633 BBY 0.8641
634 9NB 0.8640
635 PH2 0.8640
636 E5X 0.8640
637 QIV 0.8640
638 DAH 0.8639
639 ZZZ 0.8639
640 97T 0.8638
641 PPY 0.8638
642 HX4 0.8638
643 STT 0.8638
644 QQQ 0.8638
645 YPN 0.8636
646 IBM 0.8635
647 CNI 0.8635
648 MSR 0.8635
649 BZ3 0.8634
650 4BZ 0.8632
651 BG6 0.8631
652 ALA DGL 0.8630
653 FER 0.8628
654 E3X 0.8628
655 GVY 0.8626
656 YI6 0.8625
657 NCV 0.8624
658 CUQ 0.8623
659 VFJ 0.8622
660 VGS 0.8621
661 5RP 0.8620
662 BBK 0.8620
663 P93 0.8618
664 KBB 0.8615
665 BZE 0.8613
666 MR1 0.8611
667 SYV 0.8610
668 CKU 0.8609
669 E1K 0.8608
670 1Z8 0.8607
671 S62 0.8606
672 LTT 0.8606
673 V2Z 0.8606
674 FZM 0.8605
675 TI7 0.8604
676 3D1 0.8603
677 22L 0.8601
678 XK0 0.8599
679 2KU 0.8598
680 I3C 0.8597
681 D9Z 0.8597
682 7VS 0.8596
683 K3Q 0.8596
684 CTN 0.8596
685 0W8 0.8595
686 H42 0.8594
687 B56 0.8594
688 KBZ 0.8592
689 HHR 0.8590
690 JYB 0.8590
691 3L1 0.8588
692 EQA 0.8584
693 W23 0.8583
694 F4E 0.8582
695 J9N 0.8578
696 N0Z 0.8578
697 A29 0.8578
698 28N 0.8578
699 UFO 0.8577
700 SNU 0.8577
701 MUX 0.8574
702 1HR 0.8573
703 RES 0.8573
704 3C4 0.8572
705 6FG 0.8571
706 7SX 0.8571
707 N7I 0.8569
708 2WU 0.8568
709 3N1 0.8568
710 HCA 0.8566
711 F4K 0.8566
712 BHQ 0.8563
713 MPV 0.8562
714 TZF 0.8560
715 ODO 0.8559
716 27M 0.8556
717 40F 0.8556
718 FDR 0.8556
719 BNL 0.8553
720 AC2 0.8553
721 NPS 0.8550
722 FRU 0.8547
723 MUR 0.8544
724 B62 0.8542
725 GF4 0.8542
726 44V 0.8542
727 TZM 0.8540
728 DXP 0.8535
729 CPZ 0.8534
730 PF1 0.8533
731 5JT 0.8531
732 E7R 0.8528
733 P20 0.8518
734 EYK 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PA9; Ligand: CSN; 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: 1pa9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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