Receptor
PDB id Resolution Class Description Source Keywords
4CCW 1.75 Å EC: 3.1.1.1 CRYSTAL STRUCTURE OF NAPROXEN ESTERASE (CARBOXYLESTERASE NP) FROM 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;
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120.104 C4 H8 O4 C(COC...
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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) FROM 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 9 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 8 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 7 families.
1 4CCW - VKC C4 H8 O4 C(COCC(=O)....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CCW; Ligand: VKC; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 4ccw.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AKK ADP 0.01464 0.41044 1.33779
2 5FBN 5WF 0.03287 0.40463 1.47601
3 4PFW MAN MAN BMA BMA BMA BMA 0.01316 0.43682 2.00669
4 1J0D 5PA 0.01313 0.41761 2.00669
5 2ZCQ B65 0.04299 0.40627 2.04778
6 3E4O SIN 0.01101 0.4095 2.34114
7 1M3U KPL 0.003623 0.42327 2.65152
8 1C7O PPG 0.02657 0.41286 2.67559
9 4QOM PYG 0.0149 0.4124 2.67559
10 4AF0 IMP 0.02063 0.40915 2.67559
11 1H74 ILE 0.01808 0.41232 2.7027
12 3BXF 13P 0.01627 0.40099 2.7451
13 4G2R H1L 0.01261 0.41053 3.01003
14 3BY9 SIN 0.01047 0.40408 3.07692
15 1ERB ETR 0.02097 0.40443 3.27869
16 3NW7 LGV 0.01941 0.42592 3.34448
17 1PVN MZP 0.03104 0.41878 3.34448
18 1XPM CAA 0.01649 0.41349 3.34448
19 1XPM HMG 0.01736 0.41349 3.34448
20 5H06 MAL 0.007667 0.40765 3.34448
21 3S1S SAH 0.03316 0.40418 3.34448
22 1F28 F89 0.01283 0.40004 3.367
23 1XAP TTB 0.01462 0.40163 3.37079
24 3IX9 NDP 0.02852 0.41458 3.68421
25 1M4I COA 0.02922 0.41902 3.8674
26 1M4I KAN 0.02922 0.41902 3.8674
27 1M4I PAP 0.02922 0.41902 3.8674
28 1EWY FAD 0.02559 0.40396 4.08163
29 1NE6 SP1 0.02321 0.40137 4.24028
30 1XVB BHL 0.01549 0.4252 4.34783
31 3MTX PGT 0.0341 0.40408 4.63576
32 1L1E SAH 0.01214 0.4074 4.87805
33 1ZM1 BGC BGC BGC 0.01971 0.40135 4.97925
34 4AVO BGC BGC BGC BGC BGC BGC 0.03232 0.41229 5.01672
35 5AX9 4KT 0.01283 0.42194 5.35117
36 1EOC 4NC 0.02853 0.40012 5.74163
37 1F4G TP4 0.01428 0.40828 6.06061
38 1F4F TP3 0.008985 0.40591 6.06061
39 3A4T SFG 0.04218 0.40101 6.20438
40 4NNB OAA 0.01337 0.43996 6.35452
41 2CI0 1CM 0.004102 0.42662 6.35452
42 4LA7 A1O 0.04159 0.40004 6.68896
43 2JIG PD2 0.01679 0.40144 6.69643
44 2DTX BMA 0.0493 0.40686 6.81818
45 3SCM LGN 0.04052 0.41813 7.07071
46 2R40 20E 0.01813 0.40678 7.60456
47 4P3H 25G 0.01477 0.41197 7.77202
48 4QA8 PJZ 0.007301 0.41446 7.86026
49 4IXH IMP 0.02152 0.40971 8.02676
50 1A8R GTP 0.0225 0.40111 8.1448
51 2P9H IPT 0.00421 0.43683 8.17844
52 2E2R 2OH 0.02975 0.41005 8.60656
53 2W9S NDP 0.0205 0.41376 10.559
54 2RHW C0E 0.017 0.40798 17.6678
55 2DYR TGL 0.0203 0.42585 32.1429
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