Receptor
PDB id Resolution Class Description Source Keywords
2OCI 1.9 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF VALACYCLOVIR HYDROLASE COMPLEXED WITH A PRODUCT ANALOGUE HOMO SAPIENS ALPHA BETA HYDROLASE FOLD
Ref.: MOLECULAR BASIS OF PRODRUG ACTIVATION BY HUMAN VALACYCLOVIRASE, AN ALPHA-AMINO ACID ESTER HYDROLASE. J.BIOL.CHEM. V. 283 9318 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
MN A:301;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
TYC A:401;
Valid;
none;
submit data
180.204 C9 H12 N2 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OCI 1.9 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF VALACYCLOVIR HYDROLASE COMPLEXED WITH A PRODUCT ANALOGUE HOMO SAPIENS ALPHA BETA HYDROLASE FOLD
Ref.: MOLECULAR BASIS OF PRODRUG ACTIVATION BY HUMAN VALACYCLOVIRASE, AN ALPHA-AMINO ACID ESTER HYDROLASE. J.BIOL.CHEM. V. 283 9318 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2OCI - TYC C9 H12 N2 O2 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2OCI - TYC C9 H12 N2 O2 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2OCI - TYC C9 H12 N2 O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TYC; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 TYC 1 1
2 TYR 0.694444 0.78125
3 DTY 0.694444 0.78125
4 AEG 0.527778 0.625
5 NFA 0.526316 0.766667
6 TYE 0.487179 0.727273
7 PFF 0.44186 0.628571
8 485 0.42623 0.681818
9 3NF 0.425532 0.75
10 JGM 0.42 0.697674
11 GLY TYR 0.42 0.725
12 SER LYS TYR GLY LEU GLN ASP 0.419355 0.681818
13 4BF 0.409091 0.628571
14 PHI 0.409091 0.628571
15 VAL TYR 0.407407 0.763158
16 MET ASN TYR ASP ILE 0.40625 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: TYC; Similar ligands found: 495
No: Ligand Similarity coefficient
1 EN1 0.9887
2 ISA 0.9860
3 ENO 0.9852
4 HC4 0.9730
5 PHE 0.9719
6 HPP 0.9654
7 DAH 0.9652
8 AHC 0.9643
9 YOF 0.9642
10 0A1 0.9615
11 HFA 0.9609
12 HWD 0.9596
13 2UB 0.9572
14 BRH 0.9572
15 SOJ 0.9570
16 IYR 0.9568
17 S0W 0.9513
18 MMS 0.9511
19 PH3 0.9506
20 HCI 0.9491
21 HXY 0.9476
22 EQW 0.9473
23 RQD 0.9458
24 C82 0.9456
25 4LW 0.9456
26 4CF 0.9455
27 0A9 0.9442
28 R9J 0.9441
29 P81 0.9431
30 DPN 0.9424
31 E0O 0.9423
32 PPT 0.9410
33 FHC 0.9410
34 F90 0.9401
35 LVD 0.9398
36 M74 0.9376
37 50C 0.9369
38 92G 0.9362
39 HIC 0.9358
40 PPY 0.9354
41 HNL 0.9347
42 56D 0.9340
43 CWD 0.9340
44 TCA 0.9338
45 GT4 0.9335
46 FWD 0.9326
47 4FP 0.9318
48 DHC 0.9315
49 AOT 0.9314
50 TIH 0.9312
51 2LT 0.9304
52 HJH 0.9304
53 B40 0.9303
54 IWD 0.9302
55 B3U 0.9302
56 LO1 0.9300
57 PMF 0.9297
58 FTV 0.9296
59 XIZ 0.9295
60 BPW 0.9291
61 BWD 0.9284
62 33S 0.9283
63 9B3 0.9269
64 BNL 0.9266
65 PO6 0.9264
66 HF2 0.9263
67 GWM 0.9258
68 4HP 0.9258
69 ALE 0.9258
70 S2P 0.9252
71 C53 0.9247
72 B41 0.9244
73 JGB 0.9244
74 4LV 0.9241
75 CFA 0.9239
76 CPZ 0.9235
77 XCG 0.9233
78 IC9 0.9231
79 TYL 0.9229
80 SHI 0.9228
81 MSR 0.9224
82 QIV 0.9224
83 HNH 0.9222
84 CXH 0.9222
85 UN1 0.9217
86 ERZ 0.9214
87 HIS 0.9209
88 GVY 0.9209
89 A5E 0.9203
90 363 0.9203
91 IPO 0.9199
92 YPN 0.9197
93 GB5 0.9196
94 M6H 0.9195
95 JZA 0.9192
96 5OO 0.9187
97 P7Y 0.9186
98 K7M 0.9185
99 80G 0.9183
100 1Z6 0.9179
101 PF1 0.9167
102 YF3 0.9163
103 FZM 0.9159
104 N9J 0.9158
105 HNK 0.9144
106 DDU 0.9144
107 HX4 0.9142
108 2B4 0.9139
109 QH3 0.9132
110 RLG 0.9131
111 S0D 0.9131
112 36Y 0.9130
113 TMG 0.9127
114 2QC 0.9125
115 Y4L 0.9121
116 NFM 0.9118
117 DHI 0.9117
118 PBA 0.9117
119 4Z9 0.9116
120 J4K 0.9115
121 6SD 0.9114
122 TRP 0.9113
123 MES 0.9108
124 K80 0.9096
125 FPL 0.9094
126 TOH 0.9094
127 7UZ 0.9091
128 7N8 0.9086
129 F4K 0.9086
130 HHH 0.9085
131 ZEC 0.9084
132 AMQ 0.9083
133 1PS 0.9078
134 61M 0.9077
135 FK8 0.9076
136 0NX 0.9075
137 F06 0.9074
138 E4P 0.9073
139 4AF 0.9070
140 TB8 0.9068
141 6ZX 0.9067
142 8U3 0.9067
143 OOG 0.9067
144 ARG 0.9063
145 11X 0.9062
146 54E 0.9061
147 HL4 0.9061
148 FMQ 0.9061
149 SOR 0.9058
150 HX8 0.9056
151 CXP 0.9054
152 6J5 0.9054
153 B85 0.9054
154 DYT 0.9051
155 DIR 0.9047
156 DTR 0.9044
157 SWX 0.9043
158 KYN 0.9042
159 JAH 0.9039
160 IAR 0.9033
161 ZZA 0.9033
162 QBM 0.9029
163 3C4 0.9028
164 3VW 0.9027
165 C0H 0.9025
166 NCT 0.9025
167 MP5 0.9021
168 TZF 0.9017
169 R2P 0.9016
170 X48 0.9016
171 PRA 0.9013
172 YZM 0.9013
173 GGB 0.9009
174 THU 0.9004
175 DHY 0.9003
176 2HC 0.9002
177 1BN 0.8999
178 RVE 0.8997
179 API 0.8996
180 XRX 0.8992
181 GB4 0.8991
182 M5E 0.8991
183 3YP 0.8991
184 F52 0.8985
185 UA5 0.8985
186 I2E 0.8985
187 9FH 0.8983
188 N2Y 0.8982
189 N4B 0.8982
190 P80 0.8978
191 HHI 0.8977
192 GZ2 0.8976
193 GNW 0.8974
194 HPS 0.8972
195 E3X 0.8971
196 6KT 0.8969
197 5O6 0.8968
198 JBZ 0.8967
199 XDK 0.8966
200 BP7 0.8963
201 PBN 0.8963
202 36M 0.8962
203 IOP 0.8960
204 AAN 0.8959
205 CTE 0.8959
206 AHN 0.8956
207 QUS 0.8955
208 C1M 0.8954
209 LTN 0.8953
210 LGT 0.8952
211 MJ5 0.8947
212 PLP 0.8945
213 2FX 0.8944
214 KDG 0.8941
215 6P3 0.8941
216 PIM 0.8938
217 A51 0.8938
218 7R4 0.8938
219 3H2 0.8937
220 2BX 0.8936
221 3QO 0.8935
222 3QM 0.8935
223 1A7 0.8934
224 9VQ 0.8933
225 S0F 0.8931
226 MTL 0.8928
227 6FZ 0.8927
228 OTR 0.8926
229 5WZ 0.8924
230 BPY 0.8924
231 BVS 0.8921
232 CK2 0.8920
233 Q9Z 0.8920
234 D1Y 0.8920
235 HSO 0.8919
236 GLR 0.8917
237 4XF 0.8916
238 ICB 0.8916
239 FER 0.8913
240 4FE 0.8910
241 OHJ 0.8909
242 BNF 0.8909
243 M72 0.8908
244 5TO 0.8907
245 LT1 0.8906
246 833 0.8906
247 Z70 0.8905
248 4TB 0.8904
249 1L5 0.8903
250 LLH 0.8901
251 VC3 0.8901
252 KTJ 0.8899
253 LL2 0.8896
254 8OB 0.8894
255 0UL 0.8893
256 F4E 0.8893
257 EYJ 0.8893
258 4I8 0.8891
259 RA7 0.8890
260 2PV 0.8887
261 CH8 0.8887
262 KLS 0.8884
263 9FG 0.8882
264 RP3 0.8881
265 DXG 0.8881
266 AMR 0.8880
267 Q04 0.8879
268 XI7 0.8879
269 1VK 0.8879
270 4PN 0.8878
271 BTM 0.8878
272 PQS 0.8877
273 G14 0.8876
274 4NP 0.8876
275 XRS 0.8875
276 PLR 0.8874
277 URO 0.8874
278 W29 0.8874
279 3IL 0.8873
280 2PK 0.8872
281 4BX 0.8871
282 4OG 0.8871
283 6HO 0.8871
284 6C5 0.8869
285 RBJ 0.8867
286 4HB 0.8866
287 QME 0.8866
288 9W5 0.8865
289 5VU 0.8864
290 LDP 0.8859
291 68B 0.8859
292 LNR 0.8858
293 TZM 0.8856
294 PQM 0.8855
295 AWE 0.8855
296 4ZD 0.8855
297 BZQ 0.8852
298 1FD 0.8850
299 PTU 0.8846
300 AKG 0.8846
301 3R4 0.8843
302 ENG 0.8840
303 NAL 0.8839
304 88L 0.8837
305 CTN 0.8836
306 L13 0.8836
307 DEW 0.8834
308 2FM 0.8834
309 JPQ 0.8834
310 1X4 0.8831
311 A7K 0.8831
312 CLU 0.8831
313 O45 0.8828
314 268 0.8827
315 3VX 0.8825
316 650 0.8825
317 9BF 0.8823
318 492 0.8822
319 OA1 0.8821
320 KF5 0.8821
321 S24 0.8820
322 CH9 0.8820
323 7VP 0.8819
324 MPV 0.8819
325 OJD 0.8812
326 5LD 0.8811
327 BY5 0.8809
328 EYV 0.8809
329 I4B 0.8808
330 9JT 0.8807
331 EQA 0.8805
332 LSQ 0.8801
333 CS2 0.8800
334 JRB 0.8800
335 ZIQ 0.8800
336 DZA 0.8799
337 AEF 0.8798
338 S7S 0.8798
339 7O4 0.8797
340 ABF 0.8796
341 DTE 0.8796
342 PNP 0.8795
343 DEZ 0.8795
344 Q06 0.8794
345 IAC 0.8793
346 4MP 0.8790
347 4FA 0.8787
348 S3C 0.8786
349 YRL 0.8783
350 OGA 0.8782
351 4Z1 0.8781
352 5S9 0.8781
353 5O5 0.8779
354 4NS 0.8779
355 IS2 0.8778
356 A4N 0.8778
357 OQC 0.8778
358 1KN 0.8775
359 EAT 0.8775
360 RES 0.8774
361 TR7 0.8771
362 SB7 0.8767
363 A7Q 0.8764
364 0OL 0.8763
365 XK0 0.8761
366 YIH 0.8759
367 SYE 0.8758
368 5H6 0.8758
369 RP5 0.8758
370 PPN 0.8756
371 LJ3 0.8755
372 263 0.8755
373 DAR 0.8754
374 PLP PMP 0.8753
375 TZP 0.8751
376 ENW 0.8749
377 BL0 0.8748
378 3VQ 0.8746
379 E79 0.8746
380 26P 0.8746
381 KMY 0.8745
382 GAE 0.8743
383 BP3 0.8742
384 JX7 0.8740
385 657 0.8738
386 T03 0.8738
387 MPK 0.8737
388 TSR 0.8735
389 6MW 0.8734
390 PUE 0.8733
391 MUK 0.8728
392 LYS 0.8728
393 K4V 0.8725
394 KLE 0.8721
395 5TT 0.8720
396 MF3 0.8720
397 ODK 0.8719
398 GVA 0.8718
399 0OO 0.8718
400 H4B 0.8715
401 3W1 0.8715
402 5RP 0.8714
403 BQ2 0.8714
404 6C4 0.8713
405 9UL 0.8712
406 WV7 0.8711
407 SBK 0.8708
408 SNV 0.8707
409 CC5 0.8707
410 42J 0.8707
411 505 0.8706
412 2D2 0.8704
413 LL1 0.8702
414 HMS 0.8701
415 8D6 0.8699
416 27K 0.8696
417 5DS 0.8694
418 E9P 0.8690
419 SSB 0.8687
420 0XR 0.8687
421 CIR 0.8686
422 H4E 0.8684
423 5AD 0.8682
424 86L 0.8682
425 MLZ 0.8681
426 MXD 0.8681
427 GLY GLY GLY 0.8678
428 258 0.8676
429 7MW 0.8675
430 1BW 0.8673
431 EUH 0.8672
432 795 0.8669
433 PHU 0.8667
434 ZZU 0.8666
435 LR2 0.8666
436 9PL 0.8661
437 M5H 0.8661
438 ZON 0.8660
439 PQT 0.8659
440 7ZL 0.8658
441 PMP 0.8658
442 K82 0.8658
443 2O8 0.8655
444 C4E 0.8655
445 6Q3 0.8653
446 DXP 0.8652
447 PJL 0.8650
448 S7V 0.8647
449 0OY 0.8646
450 NIY 0.8645
451 B1J 0.8645
452 4MB 0.8645
453 DER 0.8644
454 JMG 0.8643
455 7BC 0.8636
456 EYY 0.8633
457 YIP 0.8633
458 5SP 0.8633
459 WCU 0.8624
460 HGA 0.8624
461 6C9 0.8622
462 4TP 0.8618
463 2JJ 0.8617
464 3LR 0.8615
465 SV4 0.8612
466 KPA 0.8611
467 LFC 0.8610
468 0FR 0.8608
469 5WN 0.8608
470 RNT 0.8604
471 2HG 0.8603
472 A6H 0.8598
473 7QS 0.8596
474 CK1 0.8592
475 XDE 0.8592
476 0BP 0.8591
477 S7A 0.8590
478 X04 0.8589
479 58X 0.8585
480 8SZ 0.8585
481 YI6 0.8582
482 LPK 0.8582
483 2JX 0.8580
484 HJ8 0.8580
485 96Z 0.8574
486 NYL 0.8572
487 DNB 0.8568
488 TLM 0.8556
489 8OE 0.8556
490 78U 0.8551
491 M1T 0.8549
492 2P3 0.8542
493 51Y 0.8522
494 LDC 0.8520
495 TOM 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OCI; Ligand: TYC; 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: 2oci.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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