Receptor
PDB id Resolution Class Description Source Keywords
1VA5 2.02 Å EC: 2.3.1.122 ANTIGEN 85C WITH OCTYLTHIOGLUCOSIDE IN ACTIVE SITE MYCOBACTERIUM TUBERCULOSIS ALPHA-BETA HYDROLASE STRUCTURAL GENOMICS PSI PROTEIN STRUINITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC TRANS
Ref.: MYCOBACTERIUM TUBERCULOSIS ANTIGEN 85A AND 85C STRU CONFIRM BINDING ORIENTATION AND CONSERVED SUBSTRATE SPECIFICITY J.BIOL.CHEM. V. 279 36771 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SOG A:1001;
A:1003;
B:1002;
B:1004;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
308.434 C14 H28 O5 S CCCCC...
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: SOG; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 SOG 1 1
2 HTG 0.977273 1
3 10M 0.634921 0.911111
4 PTQ 0.47541 0.744186
5 MSX MAN 0.457627 0.75
6 HSJ 0.45 0.883721
7 BNG 0.45 0.883721
8 BOG 0.45 0.883721
9 B7G 0.433333 0.883721
10 KGM 0.433333 0.883721
11 AFO 0.423729 0.8
12 CQX 0.41791 0.863636
13 BHG 0.416667 0.860465
14 JZR 0.416667 0.860465
15 HEX GLC 0.416667 0.860465
16 IPT 0.415094 0.72093
17 YIO GAL 0.411765 0.744186
18 U1Y BGC 0.40625 0.717391
Similar Ligands (3D)
Ligand no: 1; Ligand: SOG; Similar ligands found: 3
No: Ligand Similarity coefficient
1 NND 0.9188
2 UQ2 0.8621
3 OXR 0.8586
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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