Receptor
PDB id Resolution Class Description Source Keywords
4QCK 2.46 Å EC: 1.14.13.142 CRYSTAL STRUCTURE OF 3-KETOSTEROID-9-ALPHA-HYDROXYLASE (KSHA TUBERCULOSIS IN COMPLEX WITH 4-ANDROSTENE-3,17-DIONE MYCOBACTERIUM TUBERCULOSIS MIXED FUNCTION OXYGENASES OXIDOREDUCTASE
Ref.: SUBSTRATE SPECIFICITIES AND CONFORMATIONAL FLEXIBIL 3-KETOSTEROID 9 ALPHA-HYDROXYLASES. J.BIOL.CHEM. V. 289 25523 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:403;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
FE A:401;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
ASD A:404;
Valid;
none;
submit data
286.409 C19 H26 O2 C[C@]...
FES A:402;
Part of Protein;
none;
submit data
175.82 Fe2 S2 S1[Fe...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QCK 2.46 Å EC: 1.14.13.142 CRYSTAL STRUCTURE OF 3-KETOSTEROID-9-ALPHA-HYDROXYLASE (KSHA TUBERCULOSIS IN COMPLEX WITH 4-ANDROSTENE-3,17-DIONE MYCOBACTERIUM TUBERCULOSIS MIXED FUNCTION OXYGENASES OXIDOREDUCTASE
Ref.: SUBSTRATE SPECIFICITIES AND CONFORMATIONAL FLEXIBIL 3-KETOSTEROID 9 ALPHA-HYDROXYLASES. J.BIOL.CHEM. V. 289 25523 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 4QCK - ASD C19 H26 O2 C[C@]12CCC....
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 4QCK - ASD C19 H26 O2 C[C@]12CCC....
2 4QDC - ASD C19 H26 O2 C[C@]12CCC....
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 4QCK - ASD C19 H26 O2 C[C@]12CCC....
2 4QDC - ASD C19 H26 O2 C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASD; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ASD 1 1
2 FFA 0.542857 0.833333
3 TES 0.542857 0.833333
4 STR 0.520548 1
5 ANB 0.507042 1
6 1CA 0.487179 0.775
7 3G6 0.487179 0.861111
8 K2B 0.457831 0.852941
9 TH2 0.452381 0.775
10 DL4 0.426966 0.794872
11 AND 0.413333 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QCK; Ligand: ASD; 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: 4qck.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QCK; Ligand: ASD; 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: 4qck.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QCK; Ligand: ASD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4qck.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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