Receptor
PDB id Resolution Class Description Source Keywords
3G0I 2.1 Å EC: 3.3.2.9 COMPLEX OF ASPERGILLUS NIGER EPOXIDE HYDROLASE WITH VALPROMI PROPYLPENTANAMIDE) ASPERGILLUS NIGER EPOXIDE HYDROLASE ALPHA/BETA HYDROLASE FOLD VALPROMIDE 2-PROPYLPENTANAMIDE HYDROLASE
Ref.: DIRECTED EVOLUTION OF AN ENANTIOSELECTIVE EPOXIDE H UNCOVERING THE SOURCE OF ENANTIOSELECTIVITY AT EACH EVOLUTIONARY STAGE J.AM.CHEM.SOC. V. 131 7334 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VPR A:1;
B:1;
 Valid;
Valid;
 none;
none;
 submit data
143.227 C8 H17 N O CCCC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G0I 2.1 Å EC: 3.3.2.9 COMPLEX OF ASPERGILLUS NIGER EPOXIDE HYDROLASE WITH VALPROMI PROPYLPENTANAMIDE) ASPERGILLUS NIGER EPOXIDE HYDROLASE ALPHA/BETA HYDROLASE FOLD VALPROMIDE 2-PROPYLPENTANAMIDE HYDROLASE
Ref.: DIRECTED EVOLUTION OF AN ENANTIOSELECTIVE EPOXIDE H UNCOVERING THE SOURCE OF ENANTIOSELECTIVITY AT EACH EVOLUTIONARY STAGE J.AM.CHEM.SOC. V. 131 7334 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3G0I - VPR C8 H17 N O CCCC(CCC)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3G0I - VPR C8 H17 N O CCCC(CCC)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3G0I - VPR C8 H17 N O CCCC(CCC)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VPR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VPR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: VPR; Similar ligands found: 119
No: Ligand Similarity coefficient
1 NFQ 0.9456
2 EKN 0.9337
3 AN0 0.9327
4 P4B 0.9297
5 AOR 0.9272
6 DPJ 0.9260
7 DPF 0.9233
8 1AL 0.9197
9 12M 0.9191
10 CIT 0.9176
11 TRA 0.9166
12 NCD 0.9161
13 FLC 0.9151
14 2EH 0.9148
15 GLY LEU 0.9142
16 TRC 0.9103
17 AME 0.9101
18 GLY PRO 0.9099
19 OEM 0.9095
20 MLE 0.9094
21 SC2 0.9083
22 ICT 0.9059
23 CDT 0.9057
24 DIG 0.9012
25 ASP 0.8992
26 TEN 0.8988
27 NLQ 0.8986
28 NIG 0.8985
29 CDV 0.8984
30 CIZ 0.8971
31 2PG 0.8954
32 AUD 0.8940
33 AH8 0.8937
34 HCS 0.8906
35 GLY ASP 0.8903
36 SIF 0.8900
37 NTC 0.8896
38 ASN 0.8886
39 MEV 0.8884
40 II6 0.8881
41 S76 0.8879
42 XSP 0.8877
43 N8P 0.8859
44 G4D 0.8853
45 FPK 0.8851
46 NVA 0.8846
47 ORN 0.8837
48 6LW 0.8832
49 2DR 0.8831
50 ZZ3 0.8825
51 BRR 0.8823
52 SF6 0.8818
53 2A7 0.8818
54 HSE 0.8815
55 ATH 0.8807
56 GLY MET 0.8805
57 X1R 0.8803
58 V55 0.8798
59 AQK 0.8792
60 PEZ 0.8781
61 NLG 0.8778
62 IPM 0.8775
63 V6F 0.8768
64 32O 0.8768
65 GLY CYS 0.8757
66 IXW 0.8757
67 AS3 0.8754
68 MET 0.8748
69 0FA 0.8748
70 ORO 0.8744
71 C2A 0.8741
72 LEU 0.8731
73 DMO 0.8731
74 JYD 0.8730
75 9X7 0.8727
76 NLE 0.8716
77 P22 0.8709
78 EV0 0.8706
79 DAB 0.8703
80 HCA 0.8703
81 CSS 0.8700
82 3Z7 0.8697
83 P23 0.8695
84 CCB 0.8690
85 0CG 0.8685
86 OXC 0.8683
87 NTM 0.8680
88 SF9 0.8679
89 MED 0.8677
90 4SD 0.8676
91 PHT 0.8674
92 MLT 0.8671
93 NMJ 0.8667
94 JFJ 0.8664
95 D1X 0.8659
96 ITN 0.8655
97 B2J 0.8652
98 VOH 0.8652
99 EUG 0.8642
100 HCT 0.8633
101 47J 0.8627
102 DOR 0.8625
103 LMR 0.8617
104 34D 0.8609
105 4HM 0.8605
106 1U1 0.8603
107 8EW 0.8601
108 M2H 0.8600
109 KLW 0.8595
110 3AL 0.8595
111 XYL 0.8559
112 RBL 0.8557
113 5HY 0.8555
114 4ZC 0.8554
115 ALA LEU 0.8552
116 AW5 0.8543
117 RB0 0.8532
118 RB5 0.8532
119 4XR 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G0I; Ligand: VPR; 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: 3g0i.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3G0I; Ligand: VPR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3g0i.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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