Receptor
PDB id Resolution Class Description Source Keywords
4CCW 1.75 Å EC: 3.1.1.1 CRYSTAL STRUCTURE OF NAPROXEN ESTERASE (CARBOXYLESTERASE NP) BACILLUS SUBTILIS BACILLUS SUBTILIS HYDROLASE
Ref.: CRYSTAL STRUCTURES OF TWO BACILLUS CARBOXYLESTERASE DIFFERENT ENANTIOSELECTIVITIES. BIOCHIM.BIOPHYS.ACTA V.1844 567 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VKC A:1294;
 Valid;
 none;
 submit data
120.104 C4 H8 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CCW 1.75 Å EC: 3.1.1.1 CRYSTAL STRUCTURE OF NAPROXEN ESTERASE (CARBOXYLESTERASE NP) BACILLUS SUBTILIS BACILLUS SUBTILIS HYDROLASE
Ref.: CRYSTAL STRUCTURES OF TWO BACILLUS CARBOXYLESTERASE DIFFERENT ENANTIOSELECTIVITIES. BIOCHIM.BIOPHYS.ACTA V.1844 567 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4CCW - VKC C4 H8 O4 C(COCC(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4CCW - VKC C4 H8 O4 C(COCC(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CCW - VKC C4 H8 O4 C(COCC(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VKC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 VKC 1 1
2 TEG 0.678571 0.916667
3 OP2 0.655172 0.88
4 OEG 0.5 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: VKC; Similar ligands found: 327
No: Ligand Similarity coefficient
1 PG3 0.9871
2 6NA 0.9740
3 SIN 0.9731
4 LEA 0.9701
5 SHO 0.9699
6 HTX 0.9678
7 FUM 0.9674
8 ABU 0.9663
9 HX2 0.9638
10 GUA 0.9631
11 SSN 0.9630
12 HSM 0.9622
13 4MV 0.9621
14 AG2 0.9602
15 DAV 0.9578
16 9X7 0.9570
17 MAE 0.9567
18 LMR 0.9560
19 ORN 0.9520
20 1DU 0.9510
21 OAA 0.9505
22 HDA 0.9498
23 MLT 0.9485
24 BUB 0.9483
25 49F 0.9472
26 HSE 0.9470
27 HPN 0.9469
28 1SP 0.9466
29 IHG 0.9460
30 3SS 0.9456
31 N6C 0.9430
32 ASP 0.9421
33 IZC 0.9419
34 HCS 0.9415
35 GLU 0.9413
36 HBA 0.9408
37 JYD 0.9397
38 NVA 0.9388
39 GLY GLY 0.9387
40 0VT 0.9386
41 COI 0.9385
42 H95 0.9384
43 4SD 0.9382
44 OPE 0.9378
45 LEU 0.9368
46 DQY 0.9366
47 69O 0.9364
48 1KA 0.9364
49 5XA 0.9364
50 OK7 0.9361
51 DGL 0.9351
52 YIV 0.9349
53 OKG 0.9334
54 BP9 0.9324
55 LLQ 0.9317
56 MET 0.9314
57 PGA 0.9300
58 SYN 0.9295
59 URP 0.9292
60 FBJ 0.9289
61 4VP 0.9284
62 NMG 0.9283
63 BXO 0.9283
64 NLE 0.9278
65 AKG 0.9276
66 SHF 0.9276
67 IOM 0.9274
68 FAN 0.9274
69 KMT 0.9274
70 O8Y 0.9273
71 XRG 0.9271
72 CXF 0.9262
73 PG0 0.9262
74 PUT 0.9259
75 7WG 0.9259
76 CRN 0.9259
77 9YL 0.9258
78 UGC 0.9255
79 HE2 0.9250
80 PEL 0.9245
81 PHB 0.9245
82 OCT 0.9241
83 PEA 0.9241
84 CFI 0.9238
85 IXW 0.9237
86 4HA 0.9228
87 HY1 0.9227
88 S8V 0.9226
89 THE 0.9225
90 1SH 0.9219
91 OHG 0.9218
92 BHH 0.9215
93 TEO 0.9212
94 OGA 0.9212
95 ACA 0.9211
96 TZL 0.9208
97 MUC 0.9205
98 M6W 0.9196
99 HP6 0.9191
100 40E 0.9187
101 CSS 0.9186
102 PHU 0.9183
103 A8C 0.9183
104 ISZ 0.9181
105 CEE 0.9180
106 HIS 0.9180
107 271 0.9178
108 98J 0.9174
109 ASN 0.9173
110 DAS 0.9173
111 XLS 0.9172
112 SHV 0.9172
113 FQI 0.9170
114 MED 0.9168
115 54D 0.9165
116 3OM 0.9164
117 BAL 0.9163
118 GLN 0.9162
119 PAH 0.9160
120 ILE 0.9157
121 FBA 0.9156
122 4FA 0.9156
123 16D 0.9156
124 2CO 0.9155
125 KQY 0.9152
126 BHO 0.9152
127 RSO 0.9151
128 1GP 0.9149
129 CCE 0.9146
130 GPF 0.9137
131 ZBT 0.9136
132 EHM 0.9128
133 268 0.9128
134 ITU 0.9127
135 XBT 0.9126
136 DGN 0.9124
137 G3P 0.9119
138 GJZ 0.9119
139 MHN 0.9118
140 GGL 0.9117
141 NIZ 0.9114
142 XYL 0.9114
143 XUL 0.9112
144 PE9 0.9109
145 URO 0.9104
146 YRL 0.9101
147 ONL 0.9099
148 X1S 0.9096
149 BNF 0.9091
150 HSO 0.9090
151 7BC 0.9089
152 PRA 0.9089
153 3SL 0.9088
154 258 0.9088
155 RBL 0.9086
156 AL0 0.9085
157 NYL 0.9079
158 HL5 0.9073
159 BMD 0.9071
160 3OL 0.9065
161 2HG 0.9064
162 Z82 0.9060
163 GLY ALA 0.9060
164 DE5 0.9060
165 HE4 0.9056
166 13P 0.9053
167 N4B 0.9048
168 NBN 0.9047
169 S2G 0.9046
170 264 0.9042
171 SGL 0.9040
172 DTL 0.9040
173 PGH 0.9039
174 266 0.9038
175 GPJ 0.9037
176 URS 0.9036
177 JZ7 0.9034
178 3HG 0.9033
179 717 0.9032
180 NM3 0.9031
181 FEH 0.9027
182 TIU 0.9026
183 NTU 0.9023
184 4LR 0.9022
185 ETX 0.9021
186 FW5 0.9020
187 AEF 0.9019
188 TZE 0.9016
189 DYA 0.9014
190 KMH 0.9013
191 BHL 0.9012
192 DCY 0.9010
193 CCD 0.9009
194 7C3 0.9008
195 K34 0.9007
196 NF3 0.9007
197 SD4 0.9005
198 3PP 0.9005
199 51F 0.9001
200 K6V 0.8998
201 AT3 0.8996
202 2RH 0.8995
203 5FX 0.8995
204 2IT 0.8988
205 ACH 0.8985
206 LNO 0.8984
207 BUA 0.8984
208 LYS 0.8982
209 9ON 0.8981
210 AE3 0.8976
211 ITN 0.8975
212 9X6 0.8975
213 7N0 0.8972
214 F9P 0.8968
215 RB5 0.8965
216 A20 0.8964
217 TPA 0.8959
218 ZGL 0.8959
219 MEQ 0.8958
220 I1E 0.8957
221 MEV 0.8953
222 G3H 0.8953
223 3S5 0.8952
224 FBM 0.8944
225 MSE 0.8943
226 CHH 0.8943
227 GP9 0.8942
228 BHL BHL 0.8940
229 AML 0.8940
230 8EW 0.8939
231 LT1 0.8939
232 M4T 0.8935
233 EOU 0.8934
234 ONH 0.8928
235 MPJ 0.8915
236 SEP 0.8909
237 CCU 0.8909
238 7CL 0.8908
239 4P5 0.8908
240 1CO 0.8904
241 DLY 0.8901
242 MTG 0.8901
243 RTK 0.8897
244 I4B 0.8896
245 VAH 0.8895
246 GOJ 0.8895
247 IP8 0.8894
248 HYA 0.8885
249 PYF 0.8885
250 SLP 0.8884
251 SSB 0.8881
252 MZW 0.8880
253 0L1 0.8872
254 FOC 0.8865
255 XAP 0.8857
256 SAR 0.8855
257 PSE 0.8854
258 650 0.8851
259 R9M 0.8846
260 DPF 0.8843
261 H8N 0.8841
262 Q9Z 0.8840
263 129 0.8835
264 PZM 0.8829
265 PKU 0.8827
266 LYN 0.8822
267 3YP 0.8821
268 TCA 0.8806
269 FK8 0.8804
270 CYX 0.8802
271 LTL 0.8799
272 4WL 0.8795
273 4ZA 0.8791
274 PHE 0.8790
275 J9N 0.8785
276 HCI 0.8784
277 SKJ 0.8780
278 9J3 0.8773
279 RNS 0.8760
280 NSD 0.8753
281 DHR 0.8752
282 3PG 0.8752
283 2EH 0.8749
284 5BR 0.8744
285 B3M 0.8740
286 PC 0.8739
287 PO6 0.8738
288 2FT 0.8737
289 1M2 0.8737
290 MHO 0.8722
291 152 0.8715
292 PIM 0.8711
293 ROR 0.8705
294 DHI 0.8696
295 DYT 0.8695
296 OTR 0.8695
297 263 0.8692
298 RUJ 0.8691
299 OSE 0.8681
300 AHN 0.8679
301 NM2 0.8659
302 MAH 0.8659
303 J0Z 0.8645
304 SME 0.8636
305 QDK 0.8632
306 2BG 0.8630
307 LER 0.8625
308 CUW 0.8624
309 HG3 0.8617
310 M45 0.8613
311 174 0.8612
312 OCA 0.8611
313 I38 0.8601
314 XIZ 0.8590
315 RNT 0.8587
316 42J 0.8578
317 HPV 0.8575
318 TIH 0.8573
319 6XA 0.8570
320 AEG 0.8560
321 3QM 0.8552
322 HHI 0.8545
323 FOM 0.8542
324 HL4 0.8532
325 DMV 0.8530
326 HPS 0.8530
327 PBA 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CCW; Ligand: VKC; 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: 4ccw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback