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Receptor
PDB id Resolution Class Description Source Keywords
2ZJF 2.4 Å EC: 3.3.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS EPOXIDE HYDR COMPLEXED WITH AN INHIBITOR MYCOBACTERIUM TUBERCULOSIS HYDROLASE FOLD INHIBITOR ENZYME MECHANISM STRUCTURAL GENOPSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC HYDROLASE
Ref.: THE MOLECULAR STRUCTURE OF EPOXIDE HYDROLASE B FROM MYCOBACTERIUM TUBERCULOSIS AND ITS COMPLEX WITH A U INHIBITOR. J.MOL.BIOL. V. 381 897 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:357;
A:358;
A:359;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BSU A:360;
Valid;
none;
ic50 = 19 nM
212.247 C13 H12 N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZJF 2.4 Å EC: 3.3.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS EPOXIDE HYDR COMPLEXED WITH AN INHIBITOR MYCOBACTERIUM TUBERCULOSIS HYDROLASE FOLD INHIBITOR ENZYME MECHANISM STRUCTURAL GENOPSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC HYDROLASE
Ref.: THE MOLECULAR STRUCTURE OF EPOXIDE HYDROLASE B FROM MYCOBACTERIUM TUBERCULOSIS AND ITS COMPLEX WITH A U INHIBITOR. J.MOL.BIOL. V. 381 897 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZJF ic50 = 19 nM BSU C13 H12 N2 O 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 2 families.
1 2ZJF ic50 = 19 nM BSU C13 H12 N2 O 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 2ZJF ic50 = 19 nM BSU C13 H12 N2 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BSU; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 BSU 1 1
2 PHU 0.566667 0.88
3 245 0.560976 0.705882
4 S0A 0.47619 0.709677
5 KLS 0.461538 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZJF; Ligand: BSU; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 2zjf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5EK3 5PK 2.20994
2 1M13 HYF 2.8481
3 3EW2 BTN 2.96296
4 4JNJ BTN 3.47826
5 2UVO NDG 3.50877
6 3G0I VPR 3.8674
7 1U1J MET 4.14365
8 4GGZ BTN 6.08696
9 1QRP HH0 6.44172
10 1RYO OXL 7.03364
11 4Z28 BTN 7.46269
12 6HDT BTN 7.5188
13 1KTG AMP 8.69565
14 3VEH 0GA 9.66851
15 4LXH C1E 12.6354
16 3R3V FAH 16.0131
17 3B12 FAH 16.4474
18 2DHC DCE 17.4194
19 3U1T MLI 18.4466
20 1G42 CP2 19.5946
21 4F5Z BEZ 21.0702
22 5HK9 64O 39.8671
23 4O08 PO6 43.6137
24 5AM1 I5T 44.1989
25 5NG7 SER 45.8194
26 4X6X S74 47.619
Pocket No.: 2; Query (leader) PDB : 2ZJF; Ligand: BSU; 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: 2zjf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ZJF; Ligand: BSU; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 2zjf.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4X1B MLI 6.35359
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