Receptor
PDB id Resolution Class Description Source Keywords
1OFO 1.86 Å EC: 4.1.2.15 CRYSTAL STRUCTURE OF THE TYROSINE REGULATED 3-DEOXY-D-ARABIN HEPTULOSONATE-7-PHOSPHATE SYNTHASE FROM SACCHAROMYCES CEREVC OMPLEX WITH 2-PHOSPHOGLYCOLATE SACCHAROMYCES CEREVISIAE BETA-ALPHA-BARREL LYASE AROMATIC AMINO-ACID BIOSYNTHESIS SALDOLASE SYNTHETASE MANGANESE
Ref.: SUBSTRATE AND METAL COMPLEXES OF 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-PHOSPHATE SYNTHAS SACCHAROMYCES CEREVISIAE PROVIDE NEW INSIGHTS INTO CATALYTIC MECHANISM. J.MOL.BIOL. V. 337 675 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGA A:442;
B:442;
Valid;
Valid;
none;
none;
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156.031 C2 H5 O6 P C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OF8 1.5 Å EC: 4.1.2.15 DOUBLE COMPLEX OF THE TYROSINE SENSITIVE DAHP SYNTHASE FROM S. CEREVISIAE WITH CO2+, PEP AND THE E4P ANALOGOUE G3P SACCHAROMYCES CEREVISIAE BETA-ALPHA-BARREL LYASE SYNTHASE ALDOLASE SYNTHETASE
Ref.: SUBSTRATE AND METAL COMPLEXES OF 3-DEOXY-D-ARABINO-HEPTULOSONATE-7-PHOSPHATE SYNTHASE FROM SACCHAROMYCES CEREVISIAE PROVIDE NEW INSIGHTS INTO THE CATALYTIC MECHANISM J.MOL.BIOL. V. 337 675 2004
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1OAB - PEP C3 H5 O6 P C=C(C(=O)O....
2 1OFO - PGA C2 H5 O6 P C(C(=O)O)O....
3 1OF6 - DTY C9 H11 N O3 c1cc(ccc1C....
4 1OF8 - G3P C3 H9 O6 P C([C@H](CO....
5 1OFA - PEP C3 H5 O6 P C=C(C(=O)O....
6 1HFB - PEP C3 H5 O6 P C=C(C(=O)O....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OAB - PEP C3 H5 O6 P C=C(C(=O)O....
2 1OFO - PGA C2 H5 O6 P C(C(=O)O)O....
3 1OF6 - DTY C9 H11 N O3 c1cc(ccc1C....
4 1OF8 - G3P C3 H9 O6 P C([C@H](CO....
5 1OFA - PEP C3 H5 O6 P C=C(C(=O)O....
6 1HFB - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4UMB Ki = 99 uM 0V5 C3 H7 O6 P C[C@H](C(=....
2 4UMC Ki = 360 uM PEQ C3 H7 O6 P C[C@@H](C(....
3 4HSO Kd = 22 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 4UCG - PEP C3 H5 O6 P C=C(C(=O)O....
5 5DCE - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 4UC5 - PHE C9 H11 N O2 c1ccc(cc1)....
7 4HSN - PEP C3 H5 O6 P C=C(C(=O)O....
8 4UMA Ki = 3.9 uM GZ3 C4 H7 O5 P C/C(=CP(=O....
9 1OAB - PEP C3 H5 O6 P C=C(C(=O)O....
10 1OFO - PGA C2 H5 O6 P C(C(=O)O)O....
11 1OF6 - DTY C9 H11 N O3 c1cc(ccc1C....
12 1OF8 - G3P C3 H9 O6 P C([C@H](CO....
13 1OFA - PEP C3 H5 O6 P C=C(C(=O)O....
14 1HFB - PEP C3 H5 O6 P C=C(C(=O)O....
15 1N8F - PEP C3 H5 O6 P C=C(C(=O)O....
16 1GG1 - PGA C2 H5 O6 P C(C(=O)O)O....
17 5CKS Ki = 1.5 uM 52L C7 H14 N O10 P C([C@H]([C....
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 : 1OF8; Ligand: G3P; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 1of8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5UXM PEP 2.43243
2 1RZM PEP 27.2189
3 3TFC PEP 28.8312
4 4C1K PEP 33.2061
Pocket No.: 2; Query (leader) PDB : 1OF8; Ligand: G3P; 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: 1of8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1OF8; Ligand: PEP; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 1of8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5UXM PEP 2.43243
2 1RZM PEP 27.2189
3 3TFC PEP 28.8312
4 4C1K PEP 33.2061
Pocket No.: 4; Query (leader) PDB : 1OF8; Ligand: PEP; 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: 1of8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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