Receptor
PDB id Resolution Class Description Source Keywords
5OCJ 1.8 Å EC: 2.3.1.122 CRYSTAL STRUCTURE OF AG85C BOUND TO CYCLOPHOSTIN 8BETA INHIB MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) AG85C MYCOLICATE MYCOMEMBRANE TMM TDM TRANSFERASE
Ref.: CYCLIPOSTINS AND CYCLOPHOSTIN ANALOGS INHIBIT THE A 85C FROM J. BIOL. CHEM. V. 293 2755 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9SW A:401;
B:401;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.357;
none;
 submit data
420.52 C21 H41 O6 P CCCCC...
DMS B:402;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QEK 1.3 Å EC: 2.3.1.122 CRYSTAL STRUCTURE OF ANTIGEN 85C-S124A MUTANT MYCOBACTERIUM TUBERCULOSIS DIACYLGLYCEROL ACYLTRANSFERASE MYCOLYLTRANSFERASE TRANSFER
Ref.: INACTIVATION OF THE MYCOBACTERIUM TUBERCULOSIS ANTI COMPLEX BY COVALENT, ALLOSTERIC INHIBITORS. J.BIOL.CHEM. V. 289 25031 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 5OCJ - 9SW C21 H41 O6 P CCCCCCCCCC....
4 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 5OCJ - 9SW C21 H41 O6 P CCCCCCCCCC....
4 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QE3 - 1N7 C32 H59 N2 O8 S C[C@H](CCC....
2 4QEK - GLC C6 H12 O6 C([C@@H]1[....
3 5OCJ - 9SW C21 H41 O6 P CCCCCCCCCC....
4 1VA5 - SOG C14 H28 O5 S CCCCCCCCS[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9SW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9SW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 9SW; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QEK; Ligand: GLC; 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: 4qek.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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