Receptor
PDB id Resolution Class Description Source Keywords
2P8O 1.5 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF A BENZOHYDROXAMIC ACID/VANADATE COMPLEX CHYMOTRYPSIN A BOS TAURUS PROTEIN-INHIBITOR COMPLEX HYDROLASE
Ref.: INHIBITION OF CHYMOTRYPSIN BY A COMPLEX OF ORTHO-VA AND BENZOHYDROXAMIC ACID: STRUCTURE OF THE INERT CO ITS MECHANISTIC INTERPRETATION. BIOCHEMISTRY V. 46 5982 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BVA C:300;
Valid;
none;
Ki = 16 uM
238.092 C7 H9 N O5 V c1ccc...
SO4 B:301;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P8O 1.5 Å EC: 3.4.21.1 CRYSTAL STRUCTURE OF A BENZOHYDROXAMIC ACID/VANADATE COMPLEX CHYMOTRYPSIN A BOS TAURUS PROTEIN-INHIBITOR COMPLEX HYDROLASE
Ref.: INHIBITION OF CHYMOTRYPSIN BY A COMPLEX OF ORTHO-VA AND BENZOHYDROXAMIC ACID: STRUCTURE OF THE INERT CO ITS MECHANISTIC INTERPRETATION. BIOCHEMISTRY V. 46 5982 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AFQ - 0FG C22 H28 F N3 O2 CC(C)C[C@H....
2 1GHB - PRO GLY ALA n/a n/a
3 6CHA Ki = 40 uM PBA C8 H11 B O2 B(CCc1cccc....
4 2P8O Ki = 16 uM BVA C7 H9 N O5 V c1ccc(cc1)....
5 1GHA - PRO GLY VAL TYR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BVA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BVA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BVA; Similar ligands found: 379
No: Ligand Similarity coefficient
1 PUE 0.9337
2 0NX 0.9245
3 F4K 0.9245
4 E3X 0.9222
5 HX4 0.9214
6 3VW 0.9204
7 RA7 0.9199
8 JAH 0.9197
9 CPZ 0.9181
10 A5E 0.9176
11 36Y 0.9172
12 C53 0.9170
13 X0U 0.9170
14 MSR 0.9166
15 795 0.9163
16 EVF 0.9157
17 4XF 0.9148
18 1PS 0.9145
19 GVY 0.9141
20 SNU 0.9138
21 0BP 0.9134
22 1Z6 0.9120
23 2QC 0.9111
24 SWX 0.9105
25 PPY 0.9102
26 4LW 0.9090
27 X48 0.9089
28 3VQ 0.9080
29 TZF 0.9076
30 SKF 0.9073
31 92G 0.9072
32 HL4 0.9069
33 ZEC 0.9069
34 EN1 0.9066
35 XCG 0.9060
36 4MB 0.9055
37 D2G 0.9047
38 428 0.9045
39 1L5 0.9045
40 BP7 0.9044
41 FZM 0.9038
42 D8Q 0.9037
43 4HB 0.9031
44 5LA 0.9030
45 J9N 0.9027
46 492 0.9009
47 ODK 0.9008
48 5TT 0.9008
49 KYN 0.9006
50 36E 0.9005
51 GO2 0.9004
52 F4E 0.9003
53 KTJ 0.9001
54 7VP 0.8997
55 LVD 0.8997
56 K7H 0.8994
57 6FB 0.8993
58 EUE 0.8992
59 3R4 0.8991
60 D3G 0.8988
61 4V2 0.8986
62 GOE 0.8982
63 4LV 0.8982
64 TMG 0.8980
65 3VS 0.8980
66 BNL 0.8980
67 E7S 0.8976
68 G14 0.8974
69 B1J 0.8973
70 9BF 0.8972
71 5DL 0.8969
72 HIC 0.8965
73 N4E 0.8962
74 KMY 0.8959
75 4NZ 0.8958
76 L15 0.8956
77 2D2 0.8955
78 ICB 0.8952
79 LGT 0.8952
80 IWT 0.8950
81 15N 0.8949
82 7O4 0.8948
83 LO1 0.8940
84 80G 0.8938
85 AM4 0.8936
86 ZZA 0.8936
87 TYR 0.8936
88 J6W 0.8932
89 BZJ 0.8930
90 A5H 0.8929
91 XDK 0.8926
92 MAJ 0.8923
93 6FZ 0.8923
94 OQC 0.8923
95 ALE 0.8922
96 XDE 0.8922
97 4BY 0.8921
98 CH9 0.8919
99 RNO 0.8919
100 TYL 0.8915
101 MPV 0.8915
102 GO8 0.8915
103 EXD 0.8913
104 363 0.8907
105 UNJ 0.8905
106 5GT 0.8903
107 ENO 0.8903
108 S7J 0.8902
109 78Y 0.8902
110 AN3 0.8902
111 Q04 0.8900
112 L03 0.8900
113 3AE 0.8897
114 S0E 0.8896
115 AZM 0.8896
116 KLS 0.8895
117 NFA 0.8894
118 3ZB 0.8892
119 K4V 0.8892
120 AOT 0.8892
121 TIH 0.8892
122 SNO 0.8891
123 4CM 0.8889
124 4NS 0.8889
125 P81 0.8886
126 27K 0.8886
127 N2M 0.8886
128 H4B 0.8885
129 4RU 0.8883
130 P9E 0.8882
131 FBF 0.8882
132 EYV 0.8880
133 PJW 0.8879
134 HC4 0.8879
135 PIY 0.8878
136 FMQ 0.8878
137 9ZE 0.8874
138 2BX 0.8874
139 KLE 0.8872
140 JMG 0.8871
141 N1E 0.8870
142 7MW 0.8868
143 R2P 0.8863
144 LR8 0.8863
145 TCA 0.8861
146 D1G 0.8861
147 JBZ 0.8861
148 6SD 0.8860
149 QBP 0.8860
150 27B 0.8860
151 6NI 0.8858
152 L22 0.8858
153 Q06 0.8857
154 RKV 0.8855
155 BZE 0.8855
156 2FX 0.8852
157 4BL 0.8851
158 NK5 0.8850
159 LZ5 0.8850
160 X6W 0.8849
161 A5Q 0.8849
162 I3E 0.8848
163 L14 0.8847
164 GJP 0.8846
165 BZ2 0.8846
166 4AB 0.8844
167 1A7 0.8844
168 9R5 0.8843
169 GF4 0.8839
170 PO6 0.8831
171 50C 0.8830
172 A7H 0.8827
173 QMR 0.8826
174 PIM 0.8824
175 FHC 0.8821
176 ITE 0.8819
177 4I8 0.8819
178 9CA 0.8816
179 TRP 0.8811
180 HJ7 0.8811
181 IAC 0.8810
182 HIS 0.8809
183 4FF 0.8809
184 HNT 0.8809
185 R9J 0.8809
186 VC3 0.8807
187 HRM 0.8807
188 2JJ 0.8800
189 FF2 0.8799
190 6KT 0.8796
191 HCI 0.8796
192 N9J 0.8796
193 BPY 0.8796
194 QIV 0.8793
195 56D 0.8788
196 BSA 0.8787
197 JA5 0.8786
198 GAE 0.8785
199 YZM 0.8785
200 94W 0.8784
201 HBO 0.8783
202 PNZ 0.8782
203 6P3 0.8780
204 8D6 0.8776
205 DEZ 0.8772
206 DHC 0.8768
207 0JD 0.8767
208 I2E 0.8766
209 HNL 0.8765
210 6J5 0.8763
211 8ZE 0.8763
212 CK2 0.8760
213 9FL 0.8758
214 15E 0.8756
215 SLS 0.8756
216 GCO 0.8755
217 P80 0.8754
218 6QF 0.8752
219 PBA 0.8752
220 PHE 0.8750
221 3VX 0.8748
222 GVG 0.8745
223 5H6 0.8744
224 D9Z 0.8743
225 S0D 0.8742
226 PH3 0.8741
227 2HC 0.8741
228 L5V 0.8738
229 XIZ 0.8737
230 M3H 0.8736
231 6MW 0.8736
232 N91 0.8734
233 FCD 0.8734
234 HNH 0.8733
235 PQS 0.8733
236 ESX 0.8733
237 S7D 0.8732
238 5NI 0.8731
239 549 0.8731
240 1IT 0.8730
241 EV2 0.8730
242 QMP 0.8724
243 BPN 0.8723
244 JG8 0.8722
245 DER 0.8721
246 DPN 0.8721
247 2O6 0.8720
248 ESP 0.8720
249 R20 0.8720
250 1F1 0.8719
251 Y3L 0.8718
252 IOS 0.8718
253 TZP 0.8717
254 4WL 0.8711
255 XRS 0.8709
256 HQJ 0.8708
257 DE5 0.8705
258 HDH 0.8703
259 DZA 0.8702
260 9FH 0.8701
261 MXD 0.8700
262 ANC 0.8698
263 FDR 0.8698
264 AKG 0.8696
265 HBI 0.8695
266 3XH 0.8694
267 M45 0.8692
268 0SY 0.8692
269 NCT 0.8692
270 2PK 0.8690
271 SSC 0.8688
272 PQM 0.8687
273 8XL 0.8687
274 BTM 0.8686
275 61M 0.8686
276 M4N 0.8684
277 E5X 0.8682
278 RUY 0.8681
279 97T 0.8679
280 H2B 0.8678
281 TJM 0.8673
282 5GV 0.8673
283 CSN 0.8669
284 BGU 0.8667
285 ZYR 0.8664
286 4ZA 0.8664
287 TT4 0.8663
288 68A 0.8661
289 4BZ 0.8659
290 ANN 0.8658
291 DAH 0.8657
292 LJ3 0.8654
293 68B 0.8653
294 DBS 0.8652
295 A5P 0.8651
296 1VK 0.8648
297 PRL 0.8646
298 4YO 0.8646
299 M78 0.8644
300 JRB 0.8644
301 4P5 0.8641
302 FCW 0.8641
303 RP3 0.8641
304 6TZ 0.8639
305 6NT 0.8636
306 SJK 0.8635
307 HPS 0.8634
308 N2I 0.8633
309 LQ2 0.8632
310 1M2 0.8631
311 DRG 0.8630
312 152 0.8630
313 0HN 0.8630
314 52C 0.8628
315 CC5 0.8627
316 HSO 0.8627
317 4NM 0.8625
318 R9Y 0.8622
319 E1T 0.8620
320 J9Q 0.8619
321 ZHA 0.8619
322 4JQ 0.8619
323 PFF 0.8618
324 K34 0.8617
325 ESI 0.8616
326 A29 0.8614
327 HFA 0.8614
328 2J1 0.8611
329 NAG 0.8610
330 2PV 0.8610
331 KDV 0.8610
332 AHN 0.8609
333 KTW 0.8608
334 QME 0.8607
335 5AD 0.8605
336 54E 0.8601
337 4FP 0.8598
338 YE6 0.8597
339 L1T 0.8595
340 SEP 0.8594
341 E79 0.8594
342 YZ9 0.8591
343 SRO 0.8590
344 IS2 0.8590
345 S60 0.8590
346 Q02 0.8586
347 5TY 0.8583
348 K97 0.8583
349 5QY 0.8582
350 HG3 0.8581
351 3PG 0.8581
352 3QV 0.8580
353 DTY 0.8577
354 JCZ 0.8577
355 0UL 0.8577
356 4BF 0.8571
357 BHS 0.8570
358 TU0 0.8564
359 0HO 0.8560
360 5RP 0.8558
361 4NB 0.8558
362 MQN 0.8554
363 THA 0.8553
364 E4P 0.8551
365 MD6 0.8551
366 YIP 0.8550
367 CTE 0.8549
368 0ON 0.8543
369 535 0.8542
370 ABF 0.8540
371 AWE 0.8539
372 P7V 0.8536
373 HA5 0.8535
374 DDU 0.8534
375 TCR 0.8522
376 3A9 0.8519
377 JND 0.8518
378 AES 0.8514
379 BIO 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P8O; Ligand: BVA; 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: 2p8o.bio3) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2p8o.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 49.4845
Pocket No.: 3; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2p8o.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2P8O; Ligand: BVA; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 2p8o.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 49.4845
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