Receptor
PDB id Resolution Class Description Source Keywords
4QE3 1.35 Å EC: 2.3.1.122 CRYSTAL STRUCTURE OF ANTIGEN 85C-H260Q MUTANT MYCOBACTERIUM TUBERCULOSIS MYCOLYLTRANSFERASE/DIACYLGLYCEROL ACYLTRANSFERASE TRANSFERA
Ref.: INACTIVATION OF THE MYCOBACTERIUM TUBERCULOSIS ANTI COMPLEX BY COVALENT, ALLOSTERIC INHIBITORS. J.BIOL.CHEM. V. 289 25031 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:402;
 Invalid;
 none;
 submit data
60.052 C2 H4 O2 CC(=O...
1N7 A:401;
 Valid;
 none;
 submit data
631.884 C32 H59 N2 O8 S C[C@H...
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: 1N7; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 1N7 1 1
2 CPS 0.781818 0.948052
3 TCH 0.726415 0.833333
4 6SB 0.491803 0.846154
5 TUD 0.491667 0.846154
6 5D5 0.491667 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: 1N7; Similar ligands found: 18
No: Ligand Similarity coefficient
1 CI2 0.9332
2 CHD 0.9233
3 3G6 0.9175
4 JN3 0.9090
5 DXC 0.9082
6 C0R 0.9072
7 HCY 0.9029
8 PLO 0.8934
9 BDT 0.8927
10 1CA 0.8918
11 ASD 0.8876
12 PDN 0.8831
13 STR 0.8830
14 4OA 0.8772
15 ANO 0.8757
16 CHC 0.8671
17 ANB 0.8617
18 TES 0.8609
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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