Receptor
PDB id Resolution Class Description Source Keywords
4O08 1.95 Å EC: 3.2.2.10 CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM EPOXIDE HYDROLASE I WITH AN INHIBITOR BACILLUS MEGATERIUM A/B HYDROLASE FOLD EPOXIDE HYDROLASE HYDROLASE-HYDROLASE ICOMPLEX
Ref.: ENGINEERING OF AN EPOXIDE HYDROLASE FOR EFFICIENT BIORESOLUTION OF BULKY PHARMACO SUBSTRATES. PROC.NATL.ACAD.SCI.USA V. 111 15717 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO6 A:303;
A:301;
B:302;
B:301;
A:302;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
151.163 C8 H9 N O2 c1ccc...
SO4 A:305;
A:304;
B:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O08 1.95 Å EC: 3.2.2.10 CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM EPOXIDE HYDROLASE I WITH AN INHIBITOR BACILLUS MEGATERIUM A/B HYDROLASE FOLD EPOXIDE HYDROLASE HYDROLASE-HYDROLASE ICOMPLEX
Ref.: ENGINEERING OF AN EPOXIDE HYDROLASE FOR EFFICIENT BIORESOLUTION OF BULKY PHARMACO SUBSTRATES. PROC.NATL.ACAD.SCI.USA V. 111 15717 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4O08 - PO6 C8 H9 N O2 c1ccc(cc1)....
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 4O08 - PO6 C8 H9 N O2 c1ccc(cc1)....
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 4O08 - PO6 C8 H9 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PO6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PO6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 4o08.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WRB GDE 0.005307 0.42945 1.86916
2 2HGS ADP 0.02401 0.40773 2.80374
3 2MBR FAD 0.03622 0.42783 3.11526
4 5AOA PPI 0.007024 0.40023 3.4965
5 5SYN 71T 0.009774 0.41997 4.329
6 4YRY FAD 0.04014 0.41628 4.36137
7 4PIO AVI 0.04218 0.40296 4.36137
8 4GVF NAG 0.01239 0.40763 5.919
9 4GVF NDG 0.01239 0.40763 5.919
10 3G0I VPR 0.005308 0.40999 14.6417
11 3OJF NDP 0.02574 0.4198 14.786
12 3R3V FAH 0.006226 0.41524 16.9935
13 4G9E C4L 0.009264 0.42063 17.5627
14 2DHC DCE 0.009558 0.4078 18.3871
15 1XRO LEU 0.04027 0.40661 19.7952
16 1G42 CP2 0.003379 0.43902 21.6216
17 5HK9 64O 0.0002109 0.51471 37.8738
18 1A8U BEZ 0.002952 0.42863 38.6282
19 2OCI TYC 0.003162 0.42954 43.3071
20 4F5Z BEZ 0.006384 0.40615 43.4783
21 2ZJF BSU 0.000002695 0.59305 43.6137
22 3I28 34N 0.00002854 0.59973 44.2368
23 4X6X S74 0.00001827 0.57139 44.2368
24 2CJP VPR 0.003671 0.4256 45.7944
Pocket No.: 2; Query (leader) PDB : 4O08; Ligand: PO6; 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: 4o08.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4o08.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4o08.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4O08; Ligand: PO6; Similar sites found: 13
This union binding pocket(no: 5) in the query (biounit: 4o08.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M7Y PPG 0.02582 0.4171 2.49221
2 4KRG SAH 0.01849 0.41043 2.80374
3 5KY3 GFB 0.02917 0.40515 2.80374
4 1QG6 TCL 0.03724 0.41466 3.06513
5 1QG6 NAD 0.03724 0.41466 3.06513
6 5UIU 8CG 0.04213 0.40167 4.36137
7 4RSL FAD 0.03842 0.4098 6.23053
8 3NVD OAN 0.02103 0.40704 7.16511
9 3FRH SAH 0.03014 0.40309 9.09091
10 2HU5 GLY PHE 0.01725 0.40025 9.96885
11 4Y2H SAH 0.03123 0.42107 11.215
12 2J9C ATP 0.02795 0.40911 16.8067
13 5DJ5 GR2 0.0131 0.40587 24.7191
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