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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 with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 4ccw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1WAP TRP None
2 1U1F 183 1.17188
3 3AKK ADP 1.33779
4 6EDK 1YA 1.38249
5 5FBN 5WF 1.47601
6 2AE2 PTO 1.53846
7 4EIL NDP 2.00669
8 4PFW MAN MAN BMA BMA BMA BMA 2.00669
9 3GE7 AFQ 2.00669
10 1J0D 5PA 2.00669
11 6ECU SAH 2.00669
12 2ZCQ B65 2.04778
13 3E4O SIN 2.34114
14 1EC9 XYH 2.34114
15 5UFS 1TA 2.41935
16 1M3U KPL 2.65152
17 1C7O PPG 2.67559
18 4QOM PYG 2.67559
19 4AF0 IMP 2.67559
20 5ESO ISC 2.67559
21 5ESO TDP 2.67559
22 1H74 ILE 2.7027
23 3BXF 13P 2.7451
24 2BOY BHO 2.75591
25 5TIV A3P 2.7668
26 5YW0 SIN 2.83019
27 4G2R H1L 3.01003
28 3BY9 SIN 3.07692
29 5NQR 958 3.19635
30 1ERB ETR 3.27869
31 3NW7 LGV 3.34448
32 3CY2 MB9 3.34448
33 1PVN MZP 3.34448
34 1XPM CAA 3.34448
35 1XPM HMG 3.34448
36 5H06 MAL 3.34448
37 1XPK HMG 3.34448
38 3S1S SAH 3.34448
39 1F28 F89 3.367
40 1XAP TTB 3.37079
41 2NVA PL2 3.67893
42 5JFL NAD 3.67893
43 2C6Q IMP 3.67893
44 3IX9 NDP 3.68421
45 4KBS PX2 3.72093
46 1M4I PAP 3.8674
47 1M4I COA 3.8674
48 1M4I KAN 3.8674
49 3OND NAD 4.01338
50 3OND ADN 4.01338
51 5Y80 IRE 4.05405
52 1EWY FAD 4.08163
53 1X0P FAD 4.1958
54 1NE6 SP1 4.24028
55 1XVB BHL 4.34783
56 5GM1 SAH 4.3771
57 2BYC FMN 4.37956
58 1TMX BEZ 4.43686
59 3MTX PGT 4.63576
60 5H2U 1N1 4.86891
61 1L1E SAH 4.87805
62 1ZM1 BGC BGC BGC 4.97925
63 4AVO BGC BGC BGC BGC BGC BGC 5.01672
64 2HFK E4H 5.01672
65 6AYI C3G 5.02513
66 5AX9 4KT 5.35117
67 1FK5 OLA 5.37634
68 3PCJ INO 5.5
69 1BWO LPC 5.55556
70 3N8K D1X 5.81395
71 4Z0G 5GP 6.02007
72 4ZW9 GLC 6.02007
73 4ZW9 BGC 6.02007
74 1F4G TP4 6.06061
75 1F4F TP3 6.06061
76 3A4T SFG 6.20438
77 4NNB OAA 6.35452
78 2CI0 1CM 6.35452
79 6B9T 2HE 6.35452
80 5XWV 8H6 6.68896
81 5XWV NDP 6.68896
82 4LA7 A1O 6.68896
83 2JIG PD2 6.69643
84 2DTX BMA 6.81818
85 3SCM LGN 7.07071
86 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
87 6AMI TRP 7.35786
88 2R40 20E 7.60456
89 2WUL GSH 7.62712
90 1O68 KIV 7.63636
91 1N1G BCP 7.69231
92 3NJQ NJQ 7.77202
93 4P3H 25G 7.77202
94 4QA8 PJZ 7.86026
95 4IXH IMP 8.02676
96 1A8R GTP 8.1448
97 2P9H IPT 8.17844
98 2E2R 2OH 8.60656
99 2HFN FMN 10.4575
100 2W9S NDP 10.559
101 2V6K TGG 11.215
102 2CJF RP4 11.465
103 5CSD ACD 11.9497
104 5Y6Q FAD 12.0401
105 5AHM IMP 15.0502
106 2RHW C0E 17.6678
107 2XQQ SAC ARG GLY THR GLN THR GLU 17.9775
108 5J5R 6G1 18.3946
109 5J5R IMP 18.3946
110 2DYR TGL 32.1429
111 5ZCO PSC 32.1429
112 2WUF KEM 39.1753
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