Receptor
PDB id Resolution Class Description Source Keywords
1BQ4 2.5 Å EC: 5.4.2.1 SACCHAROMYCES CEREVISIAE PHOSPHOGLYCERATE MUTASE IN COMPLEX WITH BENZENE HEXACARBOXYLATE SACCHAROMYCES CEREVISIAE ISOMERASE TRANSFERASE (PHOSPHORYL) GLYCOLYTIC ENZYME
Ref.: POLYANIONIC INHIBITORS OF PHOSPHOGLYCERATE MUTASE: COMBINED STRUCTURAL AND BIOCHEMICAL ANALYSIS. J.MOL.BIOL. V. 289 691 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BHC A:302;
 Valid;
 none;
 Ki = 6 uM
342.169 C12 H6 O12 c1(c(...
SO4 B:303;
C:301;
D:300;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BQ4 2.5 Å EC: 5.4.2.1 SACCHAROMYCES CEREVISIAE PHOSPHOGLYCERATE MUTASE IN COMPLEX WITH BENZENE HEXACARBOXYLATE SACCHAROMYCES CEREVISIAE ISOMERASE TRANSFERASE (PHOSPHORYL) GLYCOLYTIC ENZYME
Ref.: POLYANIONIC INHIBITORS OF PHOSPHOGLYCERATE MUTASE: COMBINED STRUCTURAL AND BIOCHEMICAL ANALYSIS. J.MOL.BIOL. V. 289 691 1999
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QHF - 3PG C3 H7 O7 P C([C@H](C(....
2 1BQ4 Ki = 6 uM BHC C12 H6 O12 c1(c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QHF - 3PG C3 H7 O7 P C([C@H](C(....
2 1BQ4 Ki = 6 uM BHC C12 H6 O12 c1(c(c(c(c....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HHJ - DG2 C3 H8 O10 P2 C([C@H](C(....
2 2F90 - ALF 3PG n/a n/a
3 2A9J - 3PG C3 H7 O7 P C([C@H](C(....
4 2H4X - 3PG C3 H7 O7 P C([C@H](C(....
5 2H4Z - DG2 C3 H8 O10 P2 C([C@H](C(....
6 2H52 - 3PG C3 H7 O7 P C([C@H](C(....
7 3GP3 - SEP C3 H8 N O6 P C([C@@H](C....
8 3LNT - MLI C3 H2 O4 C(C(=O)[O-....
9 1QHF - 3PG C3 H7 O7 P C([C@H](C(....
10 1BQ4 Ki = 6 uM BHC C12 H6 O12 c1(c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BHC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BHC 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BHC; 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 : 1BQ4; Ligand: BHC; 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: 1bq4.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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