Receptor
PDB id Resolution Class Description Source Keywords
3H61 1.45 Å EC: 3.1.3.16 CATALYTIC DOMAIN OF HUMAN SERINE/THREONINE PHOSPHATASE 5 (PP5C) WITH TWO MN2+ ATOMS ORIGINALLY SOAKED WITH N ORCANTHARIDIN (WHICH IS PRESENT IN THE STRUCTURE IN THE HY DROLYZED FORM) HOMO SAPIENS METALLOENZYME PHOSPHATASE INHIBITORS DRUG DESIGN CYTOPLASM HYDROLASE IRON MANGANESE METAL-BINDING NUCLEUS PROTEIN PHOSPHATASE TPR REPEAT
Ref.: STRUCTURAL BASIS OF SERINE/THREONINE PHOSPHATASE INHIBITION BY THE ARCHETYPAL SMALL MOLECULES CANTHARIDIN AND NORCANTHARIDIN J.MED.CHEM. V. 52 4838 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ENL A:0;
D:0;
 Valid;
Valid;
 none;
none;
 submit data
186.162 C8 H10 O5 C1C[C...
MN A:500;
A:501;
D:500;
D:501;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZX2 1.23 Å EC: 3.1.3.16 CO-CRYSTAL STRUCTURES OF PP5 IN COMPLEX WITH 5-METHYL-7- OXABICYCLO[2.2.1]HEPTANE-2,3-DICARBOXYLIC ACID HOMO SAPIENS PROTEIN PHOSPHATASE 5 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES AND MUTAGENESIS OF PPP-FAMILY SE PROTEIN PHOSPHATASES ELUCIDATE THE SELECTIVITY OF CANTHARIDIN AND NOVEL NORCANTHARIDIN-BASED INHIBITO PP5C. BIOCHEM. PHARMACOL. V. 109 14 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ENL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ENL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ENL; Similar ligands found: 494
No: Ligand Similarity coefficient
1 4TE 0.9784
2 PHT 0.9496
3 NTM 0.9490
4 NHC 0.9483
5 CIT 0.9421
6 KLW 0.9408
7 LSA 0.9366
8 BFM 0.9278
9 FLC 0.9245
10 GUN 0.9238
11 XAN 0.9219
12 7A2 0.9201
13 YQA 0.9195
14 7HP 0.9181
15 V6F 0.9180
16 ADE 0.9177
17 DZX 0.9175
18 IPZ 0.9175
19 9DG 0.9157
20 SXS 0.9129
21 FUC 0.9128
22 HPA 0.9127
23 AKH 0.9123
24 N7P 0.9119
25 GOG 0.9118
26 HJP 0.9115
27 NTC 0.9112
28 9MG 0.9108
29 GM7 0.9107
30 Q88 0.9104
31 Q6T 0.9100
32 QAT 0.9098
33 QAS 0.9096
34 5WX 0.9095
35 1LQ 0.9094
36 GLA 0.9092
37 4PW 0.9085
38 GZ8 0.9073
39 TRA 0.9073
40 8VN 0.9071
41 SF6 0.9071
42 M0Q 0.9061
43 AIN 0.9060
44 42C 0.9060
45 7A3 0.9055
46 GJS 0.9055
47 NCD 0.9052
48 GIO 0.9049
49 KDF 0.9044
50 GLC 0.9039
51 IPM 0.9034
52 GAF 0.9034
53 BDF 0.9033
54 SF9 0.9030
55 FPK 0.9027
56 2MN 0.9024
57 BTE 0.9020
58 TRC 0.9019
59 DBJ 0.9016
60 7VS 0.9015
61 FOT 0.9014
62 2ZQ 0.9011
63 AZA 0.9010
64 I3A 0.9009
65 ICT 0.9002
66 X1E 0.9001
67 IJZ 0.9001
68 DIG 0.9001
69 N8P 0.8999
70 HH5 0.8998
71 X6X 0.8993
72 2FG 0.8992
73 HLZ 0.8989
74 AMG 0.8988
75 60Q 0.8987
76 YSO 0.8987
77 GAL 0.8985
78 FUL 0.8982
79 URC 0.8980
80 6LW 0.8980
81 7HQ 0.8977
82 12B 0.8976
83 HNQ 0.8975
84 SWA 0.8974
85 OXC 0.8971
86 ADA 0.8970
87 3MA 0.8969
88 7D2 0.8959
89 0W8 0.8956
90 6XI 0.8955
91 M0W 0.8955
92 FE DB1 0.8953
93 UAN 0.8953
94 N5J 0.8951
95 G5V 0.8949
96 MEV 0.8948
97 7NI 0.8948
98 25W 0.8946
99 QIC 0.8945
100 3M0 0.8945
101 GCU 0.8945
102 GLY PRO 0.8944
103 CGB 0.8942
104 MAN 0.8941
105 BGC 0.8937
106 AUD 0.8936
107 ADK 0.8935
108 R8V 0.8935
109 CTS 0.8935
110 7B4 0.8934
111 ZZ8 0.8934
112 IGA 0.8933
113 VNL 0.8933
114 12M 0.8932
115 329 0.8932
116 4HC 0.8929
117 SIF 0.8926
118 ORO 0.8926
119 8S0 0.8926
120 290 0.8925
121 SOE 0.8924
122 FRU 0.8920
123 A2F 0.8920
124 DBH 0.8920
125 PRZ 0.8919
126 BMA 0.8917
127 VK3 0.8917
128 3F0 0.8916
129 3HA 0.8916
130 XXR 0.8916
131 AZG 0.8915
132 SAL 0.8915
133 6AP 0.8914
134 141 0.8911
135 8VE 0.8909
136 5RG 0.8908
137 M1E 0.8908
138 0P6 0.8904
139 FHN 0.8903
140 G4D 0.8902
141 RM4 0.8900
142 149 0.8900
143 2PG 0.8900
144 8TX 0.8895
145 G3F 0.8893
146 5IQ 0.8892
147 39A 0.8891
148 3WA 0.8891
149 SHG 0.8890
150 RAM 0.8887
151 K2P 0.8886
152 HQY 0.8886
153 FH2 0.8886
154 GXL 0.8885
155 MFU 0.8882
156 FA3 0.8879
157 5SG 0.8879
158 1XN 0.8878
159 9HX 0.8878
160 ATH 0.8877
161 JPZ 0.8875
162 7WA 0.8875
163 YH7 0.8875
164 G6D 0.8874
165 JBH 0.8874
166 ES1 0.8873
167 O72 0.8872
168 LGC 0.8872
169 DOR 0.8871
170 3MG 0.8870
171 DHK 0.8870
172 XQG 0.8869
173 4YS 0.8867
174 1SQ 0.8867
175 1WD 0.8867
176 KFH 0.8867
177 9DA 0.8866
178 6M4 0.8865
179 VNJ 0.8864
180 C2U 0.8862
181 CFP 0.8862
182 XSP 0.8861
183 BP1 0.8861
184 4ME 0.8861
185 LFR 0.8861
186 FCB 0.8860
187 X09 0.8860
188 FDK 0.8860
189 FX1 0.8859
190 5M0 0.8859
191 9TZ 0.8857
192 1NP 0.8856
193 1LM 0.8854
194 GCB 0.8854
195 RNS 0.8853
196 7ZE 0.8852
197 6CS 0.8852
198 GTQ 0.8851
199 6F0 0.8850
200 AH8 0.8847
201 KBG 0.8846
202 5Q0 0.8845
203 GRE 0.8844
204 FCA 0.8844
205 FUF 0.8842
206 3SK 0.8840
207 ALL 0.8840
208 VOH 0.8839
209 YIO 0.8837
210 5WY 0.8836
211 1XM 0.8836
212 ECG 0.8836
213 GIV 0.8835
214 D07 0.8833
215 3IT 0.8833
216 PM6 0.8832
217 J9W 0.8832
218 XYP 0.8831
219 ES4 0.8831
220 PSV 0.8829
221 INE 0.8829
222 2H5 0.8828
223 GTZ 0.8826
224 6MP 0.8824
225 6GU 0.8821
226 091 0.8820
227 TEP 0.8820
228 INS 0.8818
229 UNC 0.8816
230 BOA 0.8814
231 2TQ 0.8814
232 JKZ 0.8814
233 MWP 0.8813
234 ES0 0.8813
235 UEG 0.8813
236 DX4 0.8813
237 BDP 0.8812
238 3DY 0.8811
239 IP0 0.8810
240 GV9 0.8809
241 HXX 0.8808
242 8XQ 0.8808
243 10L 0.8807
244 MIC 0.8807
245 54G 0.8807
246 ARB 0.8806
247 QM1 0.8804
248 AFR 0.8803
249 9PY 0.8803
250 LT8 0.8803
251 PXL 0.8801
252 MFB 0.8801
253 HZQ 0.8800
254 3U4 0.8800
255 EVA 0.8800
256 PA1 0.8800
257 GTR 0.8799
258 JKE 0.8798
259 6M1 0.8798
260 EJZ 0.8798
261 6UA 0.8798
262 BE2 0.8797
263 WOO 0.8797
264 1GN 0.8796
265 MBG 0.8796
266 B0D 0.8796
267 CDV 0.8794
268 7WV 0.8794
269 1U1 0.8794
270 ES6 0.8792
271 LRH 0.8792
272 DQA 0.8790
273 24W 0.8790
274 KYD 0.8790
275 O2A 0.8790
276 CWM 0.8789
277 ASC 0.8787
278 MT0 0.8786
279 AZ8 0.8785
280 GCS 0.8783
281 3R9 0.8783
282 4SV 0.8783
283 G8M 0.8781
284 HA7 0.8779
285 PBE 0.8778
286 M1H 0.8774
287 J01 0.8773
288 CNL 0.8771
289 M3S 0.8770
290 5MK 0.8765
291 495 0.8764
292 7VJ 0.8764
293 BK9 0.8763
294 F05 0.8763
295 FYU 0.8763
296 ZB1 0.8762
297 3C2 0.8761
298 URQ 0.8758
299 QPR 0.8758
300 KIB 0.8758
301 3C1 0.8757
302 S76 0.8756
303 F12 0.8755
304 GYP 0.8754
305 PFB 0.8751
306 OEM 0.8750
307 NOJ 0.8750
308 SJ5 0.8749
309 5NU 0.8748
310 KIA 0.8746
311 3CU 0.8746
312 PE0 0.8744
313 RIB 0.8743
314 ZWZ 0.8743
315 GIM 0.8742
316 D1X 0.8741
317 GDE 0.8741
318 IUP 0.8740
319 D3M 0.8739
320 JUG 0.8738
321 NTZ 0.8738
322 RM1 0.8738
323 0CU 0.8737
324 FBT 0.8732
325 A13 0.8731
326 5RN 0.8727
327 3FH 0.8727
328 GOO 0.8726
329 4P0 0.8725
330 FSW 0.8725
331 EXO 0.8725
332 HHA 0.8724
333 DIE 0.8724
334 TLA 0.8723
335 GTL 0.8722
336 1U5 0.8721
337 GCV 0.8721
338 SRT 0.8711
339 JIF 0.8711
340 I1N 0.8709
341 AEZ 0.8709
342 4XH 0.8708
343 MUA 0.8707
344 SWD 0.8707
345 3DO 0.8706
346 M1Q 0.8705
347 8GK 0.8705
348 GOX 0.8705
349 DFB 0.8704
350 H76 0.8704
351 MO8 0.8704
352 HH8 0.8703
353 RIP 0.8703
354 AW5 0.8703
355 6HQ 0.8700
356 6JN 0.8697
357 BCP 0.8695
358 8EZ 0.8694
359 SVN 0.8693
360 MMA 0.8693
361 K5W 0.8693
362 IFM 0.8693
363 GYE 0.8692
364 RPQ 0.8692
365 PDC 0.8690
366 H6B 0.8689
367 V55 0.8689
368 ADZ 0.8688
369 F5B 0.8688
370 Z6J 0.8686
371 L3Q 0.8686
372 FBG 0.8685
373 MVL 0.8683
374 0MK 0.8683
375 B55 0.8682
376 GT0 0.8679
377 34D 0.8678
378 URF 0.8678
379 DIU 0.8677
380 PXM 0.8677
381 FBV 0.8676
382 5CU 0.8675
383 5AC 0.8674
384 G2F 0.8673
385 GLG 0.8670
386 2A7 0.8670
387 9BZ 0.8668
388 SX1 0.8667
389 PPK 0.8666
390 G1O 0.8664
391 DBX 0.8664
392 AI2 0.8662
393 PX7 0.8659
394 R1P 0.8659
395 210 0.8658
396 SKM 0.8656
397 TTL 0.8655
398 Q24 0.8654
399 HTP 0.8652
400 ARW 0.8652
401 GLF 0.8649
402 ALA PRO 0.8648
403 T9G 0.8647
404 XYS 0.8645
405 FA0 0.8642
406 BTY 0.8641
407 NGO 0.8640
408 IPB 0.8640
409 SRO 0.8638
410 JZ3 0.8636
411 20J 0.8634
412 CBF 0.8634
413 ASO 0.8634
414 FDB 0.8632
415 AHR 0.8632
416 DMJ 0.8630
417 R8A 0.8630
418 3PO 0.8628
419 FB1 0.8626
420 ZZ3 0.8626
421 MEW 0.8625
422 NDM 0.8625
423 8IG 0.8624
424 5FN 0.8624
425 EYK 0.8623
426 3Z7 0.8622
427 REL 0.8622
428 M6N 0.8621
429 8TW 0.8621
430 ASP 0.8621
431 DOB 0.8619
432 FAC 0.8619
433 CAH 0.8614
434 DGJ 0.8614
435 E7Z 0.8611
436 2ZV 0.8610
437 BZX 0.8609
438 EKZ 0.8603
439 NK 0.8602
440 75K 0.8601
441 TAR 0.8598
442 AOS 0.8596
443 NMJ 0.8596
444 24B 0.8595
445 DFU 0.8595
446 0LH 0.8594
447 286 0.8593
448 67N 0.8593
449 ICO 0.8592
450 2LP 0.8592
451 M5K 0.8592
452 TFU 0.8591
453 JZ9 0.8591
454 IFL 0.8588
455 B5D 0.8585
456 DHQ 0.8584
457 AZ9 0.8583
458 ABE 0.8582
459 HMU 0.8580
460 G2H 0.8579
461 A7W 0.8578
462 NDH 0.8577
463 ARA 0.8575
464 0R0 0.8574
465 NQ 0.8571
466 B53 0.8571
467 M1A 0.8570
468 FUB 0.8569
469 CTL 0.8569
470 GAG 0.8567
471 DNC 0.8566
472 MHK 0.8565
473 CN0 0.8564
474 F0J 0.8559
475 EQT 0.8559
476 OXZ 0.8555
477 LT3 0.8554
478 5DI 0.8553
479 ZZT 0.8549
480 3RK 0.8546
481 LCN 0.8545
482 CAX 0.8544
483 1LN 0.8542
484 APZ 0.8541
485 AZF 0.8538
486 CIZ 0.8537
487 KBB 0.8535
488 SFU 0.8534
489 RUU 0.8533
490 HMH 0.8531
491 GLU 0.8523
492 BHA 0.8519
493 KPL 0.8515
494 K6H 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZX2; Ligand: 4TE; 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: 4zx2.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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