Receptor
PDB id Resolution Class Description Source Keywords
4JN6 1.93 Å EC: 4.1.3.39 CRYSTAL STRUCTURE OF THE ALDOLASE-DEHYDROGENASE COMPLEX FROM MYCOBACTERIUM TUBERCULOSIS HRV37 MYCOBACTERIUM TUBERCULOSIS ROSSMANN FOLD TIM BARREL ALDOLASE-DEHYDROGENASE LYASE- OXIDOREDUCTASE COMPLEX
Ref.: CHARACTERIZATION OF AN ALDOLASE-DEHYDROGENASE COMPL THE CHOLESTEROL DEGRADATION PATHWAY OF MYCOBACTERIU TUBERCULOSIS. BIOCHEMISTRY V. 52 3502 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA C:402;
Part of Protein;
none;
submit data
22.99 Na [Na+]
MN A:402;
C:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
OXL A:401;
C:401;
Valid;
Valid;
none;
none;
submit data
88.019 C2 O4 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JN6 1.93 Å EC: 4.1.3.39 CRYSTAL STRUCTURE OF THE ALDOLASE-DEHYDROGENASE COMPLEX FROM MYCOBACTERIUM TUBERCULOSIS HRV37 MYCOBACTERIUM TUBERCULOSIS ROSSMANN FOLD TIM BARREL ALDOLASE-DEHYDROGENASE LYASE- OXIDOREDUCTASE COMPLEX
Ref.: CHARACTERIZATION OF AN ALDOLASE-DEHYDROGENASE COMPL THE CHOLESTEROL DEGRADATION PATHWAY OF MYCOBACTERIU TUBERCULOSIS. BIOCHEMISTRY V. 52 3502 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4JN6 - OXL C2 O4 C(=O)(C(=O....
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 4JN6 - OXL C2 O4 C(=O)(C(=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 4JN6 - OXL C2 O4 C(=O)(C(=O....
2 1NVM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OXL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OXL 1 1
2 MLI 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JN6; Ligand: OXL; 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: 4jn6.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4JN6; Ligand: OXL; 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: 4jn6.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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