Receptor
PDB id Resolution Class Description Source Keywords
2WUE 1.8 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF S114A MUTANT OF HSAD FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH HOPODA MYCOBACTERIUM TUBERCULOSIS HYDROLASE
Ref.: CHARACTERIZATION OF A CARBON-CARBON HYDROLASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN CHOLESTEROL METABOLISM. J. BIOL. CHEM. V. 285 434 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KEK B:1289;
 Valid;
 none;
 submit data
293.722 C15 H14 Cl O4 C[C@H...
SCN A:1290;
A:1291;
 Invalid;
Invalid;
 none;
none;
 submit data
58.082 C N S C(#N)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WUF 1.9 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF S114A MUTANT OF HSAD FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 4,9DSHA MYCOBACTERIUM TUBERCULOSIS HYDROLASE
Ref.: CHARACTERIZATION OF A CARBON-CARBON HYDROLASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN CHOLESTEROL METABOLISM. J. BIOL. CHEM. V. 285 434 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
2 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
3 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
4 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
5 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
2 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
3 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
4 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
5 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KEK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KEK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KEK; Similar ligands found: 3
No: Ligand Similarity coefficient
1 6NF 0.8625
2 PB2 0.8528
3 HPK 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WUF; Ligand: KEM; 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: 2wuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WUF; Ligand: KEM; 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: 2wuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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