Receptor
PDB id Resolution Class Description Source Keywords
4CNO 1.5 Å EC: 4.2.1.10 STRUCTURE OF THE SALMONELLA TYPHI TYPE I DEHYDROQUINASE INHI 3-DEHYDROQUINIC ACID DERIVATIVE SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHI LYASE INHIBITOR PROTEIN BINDING SHIKIMIS ACID PATHWAY SUSPECIFICITY
Ref.: INSIGHTS INTO SUBSTRATE BINDING AND CATALYSIS IN BA TYPE I DEHYDROQUINASE. BIOCHEM. J. V. 462 415 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9PY B:301;
A:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
204.177 C8 H12 O6 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CNO 1.5 Å EC: 4.2.1.10 STRUCTURE OF THE SALMONELLA TYPHI TYPE I DEHYDROQUINASE INHI 3-DEHYDROQUINIC ACID DERIVATIVE SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHI LYASE INHIBITOR PROTEIN BINDING SHIKIMIS ACID PATHWAY SUSPECIFICITY
Ref.: INSIGHTS INTO SUBSTRATE BINDING AND CATALYSIS IN BA TYPE I DEHYDROQUINASE. BIOCHEM. J. V. 462 415 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1L9W - DHS C7 H10 N O4 C1[C@H]([C....
2 4CNO - 9PY C8 H12 O6 C[C@H]1C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1L9W - DHS C7 H10 N O4 C1[C@H]([C....
2 4CNO - 9PY C8 H12 O6 C[C@H]1C(=....
3 4IUO - QIC C7 H12 O6 C1[C@H](C(....
4 3NNT - DQA C7 H10 O6 C1[C@H]([C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1L9W - DHS C7 H10 N O4 C1[C@H]([C....
2 4CNO - 9PY C8 H12 O6 C[C@H]1C(=....
3 4IUO - QIC C7 H12 O6 C1[C@H](C(....
4 3NNT - DQA C7 H10 O6 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9PY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 9PY 1 1
2 XNW 0.409836 0.72973
3 3DQ 0.409836 0.72973
4 9ZT 0.409836 0.72973
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CNO; Ligand: 9PY; 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: 4cno.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CNO; Ligand: 9PY; 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: 4cno.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CNO; Ligand: 9PY; 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: 4cno.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CNO; Ligand: 9PY; 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: 4cno.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CNO; Ligand: 9PY; 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: 4cno.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4CNO; Ligand: 9PY; 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: 4cno.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4cno.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4CNO; Ligand: 9PY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4cno.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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