Receptor
PDB id Resolution Class Description Source Keywords
1S8A 2.2 Å EC: 4.2.3.3 H98Q MUTANT OF METHYLGLYOXAL SYNTHASE FROM E. COLI COMPLEXED WITH PHOSPHOGLYCOLIC ACID ESCHERICHIA COLI GLYCOLYTIC BYPASS METHYLGLYOXAL LYASE
Ref.: MUTAGENIC STUDIES ON HISTIDINE 98 OF METHYLGLYOXAL SYNTHASE: EFFECTS ON MECHANISM AND CONFORMATIONAL CHANGE. BIOCHEMISTRY V. 43 3802 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGA A:201;
B:202;
C:203;
D:204;
E:205;
F:206;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Ki ~ 74 uM
156.031 C2 H5 O6 P C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IK4 2 Å EC: 4.2.3.3 X-RAY STRUCTURE OF METHYLGLYOXAL SYNTHASE FROM E. COLI COMPLEXED WITH PHOSPHOGLYCOLOHYDROXAMIC ACID ESCHERICHIA COLI GLYCOLYTIC BYPASS METHYLGLYOXAL LYASE
Ref.: MECHANISTIC IMPLICATIONS OF METHYLGLYOXAL SYNTHASE COMPLEXED WITH PHOSPHOGLYCOLOHYDROXAMIC ACID AS OBSERVED BY X-RAY CRYSTALLOGRAPHY AND NMR SPECTROSCOPY. BIOCHEMISTRY V. 40 6805 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1S89 Ki = 5.8 uM PGA C2 H5 O6 P C(C(=O)O)O....
2 1EGH Ki = 2 uM PGA C2 H5 O6 P C(C(=O)O)O....
3 1S8A Ki ~ 74 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 1IK4 Ki = 39 nM PGH C2 H6 N O6 P C(C(=O)NO)....
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 1S89 Ki = 5.8 uM PGA C2 H5 O6 P C(C(=O)O)O....
2 1EGH Ki = 2 uM PGA C2 H5 O6 P C(C(=O)O)O....
3 1S8A Ki ~ 74 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 1IK4 Ki = 39 nM PGH C2 H6 N O6 P C(C(=O)NO)....
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 1S89 Ki = 5.8 uM PGA C2 H5 O6 P C(C(=O)O)O....
2 1EGH Ki = 2 uM PGA C2 H5 O6 P C(C(=O)O)O....
3 1S8A Ki ~ 74 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 1IK4 Ki = 39 nM PGH C2 H6 N O6 P C(C(=O)NO)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 PAE 0.416667 0.806452
8 EFS 0.416667 0.741935
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IK4; Ligand: PGH; 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: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IK4; Ligand: PGH; 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: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IK4; Ligand: PGH; 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: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IK4; Ligand: PGH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IK4; Ligand: PGH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IK4; Ligand: PGH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1ik4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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