Receptor
PDB id Resolution Class Description Source Keywords
1NU3 1.75 Å EC: 3.3.2.8 LIMONENE-1,2-EPOXIDE HYDROLASE IN COMPLEX WITH VALPROMIDE RHODOCOCCUS ERYTHROPOLIS PROTEIN-LIGAND COMPLEX HYDROLASE
Ref.: STRUCTURE OF RHODOCOCCUS ERYTHROPOLIS LIMONENE-1,2-EPOXIDE HYDROLASE REVEALS A NOVEL ACTIVE SITE EMBO J. V. 22 2583 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES A:3001;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
VPR A:4001;
B:5001;
Valid;
Valid;
none;
none;
submit data
143.227 C8 H17 N O CCCC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NWW 1.2 Å EC: 3.3.2.8 LIMONENE-1,2-EPOXIDE HYDROLASE RHODOCOCCUS ERYTHROPOLIS EPOXIDE HYDROLASE
Ref.: STRUCTURE OF RHODOCOCCUS ERYTHROPOLIS LIMONENE-1,2-EPOXIDE HYDROLASE REVEALS A NOVEL ACTIVE SITE EMBO J. V. 22 2583 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
2 1NWW - HPN C7 H15 N O CCCCCCC(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
2 1NWW - HPN C7 H15 N O CCCCCCC(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
2 1NWW - HPN C7 H15 N O CCCCCCC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VPR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VPR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NWW; Ligand: HPN; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 1nww.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3RGA LSB 0.00003449 0.50543
2 4BMB LAT 0.001476 0.45725
3 4OCT AKG 0.001555 0.4465
4 4OCT AKG 0.001665 0.44509
5 1OGX EQU 0.0006704 0.44255
6 4HIA FMN 0.003746 0.44072
7 1OGZ EQU 0.0005976 0.43722
8 2AXR ABL 0.004755 0.4362
9 1I7M PUT 0.004452 0.43606
10 2Q0D ATP 0.004265 0.433
11 3RGA ILD 0.000371 0.42999
12 1FM4 DXC 0.0125 0.427
13 3IS2 FAD 0.00506 0.42677
14 1C1L GAL BGC 0.007417 0.425
15 4J8T DOG 0.003639 0.42429
16 3T7A ADP 0.01157 0.42338
17 1I7M PUT 0.00638 0.42268
18 1I7M PUT 0.00638 0.42268
19 4J8T DOG 0.003344 0.42161
20 1Y9Q MED 0.009283 0.42136
21 4J8T DOG 0.002918 0.42007
22 4J8T DOG 0.00292 0.42006
23 2A4W BLM 0.007289 0.41934
24 1A0T SUC 0.008032 0.41804
25 4QCK ASD 0.004039 0.41788
26 3VQ2 LP4 LP5 MYR DAO 0.01608 0.41728
27 4FFG LBS 0.0067 0.41727
28 4P7X YCP 0.004092 0.41569
29 4P7X AKG 0.004092 0.41569
30 2ZA0 MGI 0.00838 0.41511
31 3OJI PYV 0.005227 0.41483
32 4PSB GA3 0.01247 0.41454
33 3LXI CAM 0.01213 0.41376
34 2HZQ STR 0.01198 0.41358
35 2ET1 GLV 0.01271 0.41358
36 1XPK CAA 0.007261 0.41348
37 2E9L PLM 0.01577 0.41288
38 2E9L BGC 0.01654 0.41288
39 2E9L OLA 0.01654 0.41288
40 1WUB OTP 0.01979 0.41284
41 4KP7 NAP 0.01837 0.4126
42 3MTX PGT 0.01229 0.41249
43 3MTX PGT 0.01554 0.41214
44 3STD MQ0 0.0005569 0.41194
45 4KP7 1UQ 0.01817 0.41187
46 3JRS A8S 0.006669 0.41183
47 1OLM VTQ 0.009916 0.41169
48 2E56 MYR 0.01211 0.41157
49 2NNQ T4B 0.01686 0.41146
50 1JL0 PUT 0.008821 0.4107
51 1N9L FMN 0.002604 0.40965
52 1N9L FMN 0.002604 0.40965
53 1N9L FMN 0.002604 0.40965
54 1T27 PCW 0.02338 0.40926
55 4F1T H52 0.01525 0.40856
56 1Q79 3AT 0.007939 0.40852
57 1XPM CAA 0.0117 0.40834
58 2XMY CDK 0.03417 0.4081
59 2NLR BGC BGC G2F SHG 0.006964 0.40713
60 2HKA C3S 0.003012 0.40632
61 3BRN SRO 0.01687 0.406
62 1ITW ICT 0.01641 0.406
63 3UU7 2OH 0.01658 0.40589
64 3UU7 2OH 0.01658 0.40589
65 1MDC PLM 0.0098 0.40588
66 4J8T DOG 0.009369 0.40517
67 3G58 988 0.004747 0.40464
68 4FFG LBS 0.01119 0.40453
69 1U3R 338 0.01066 0.4042
70 2WTV ZZL 0.009899 0.40401
71 1ONQ SLF 0.02057 0.40299
72 3EYA TDP 0.01511 0.40175
73 2XIB DFU 0.01656 0.40154
74 4QDF 30Q 0.007907 0.40086
75 3VO1 FAD 0.007919 0.40083
76 2X4Z X4Z 0.02486 0.40015
77 4F1O ACP 0.01201 0.40014
Pocket No.: 2; Query (leader) PDB : 1NWW; Ligand: HPN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nww.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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