Receptor
PDB id Resolution Class Description Source Keywords
1Y4Z 2 Å EC: 1.7.99.4 THE CRYSTAL STRUCTURE OF NITRATE REDUCTASE A, NARGHI, IN COMPLEX WITH THE Q-SITE INHIBITOR PENTACHLOROPHENOL ESCHERICHIA COLI NITRATE REDUCTION ELECTRON TRANSFER MEMBRANE PROTEIN Q- SITE OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF A QUINOL BINDING SITE OF ESCHERICHIA COLI NITRATE REDUCTASE A J.BIOL.CHEM. V. 280 14836 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6MO A:3800;
Part of Protein;
none;
submit data
95.94 Mo [Mo+6...
AGA A:1309;
Invalid;
none;
submit data
455.457 C19 H36 O10 P CCCCC...
F3S B:1803;
B:1805;
Part of Protein;
Part of Protein;
none;
none;
submit data
295.795 Fe3 S4 S1[Fe...
HEM C:806;
C:807;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MD1 A:1800;
A:2800;
Part of Protein;
Part of Protein;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
PCI C:1808;
Valid;
none;
Ki = 57 nM
266.337 C6 H Cl5 O c1(c(...
SF4 A:1801;
B:1802;
B:1804;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y4Z 2 Å EC: 1.7.99.4 THE CRYSTAL STRUCTURE OF NITRATE REDUCTASE A, NARGHI, IN COMPLEX WITH THE Q-SITE INHIBITOR PENTACHLOROPHENOL ESCHERICHIA COLI NITRATE REDUCTION ELECTRON TRANSFER MEMBRANE PROTEIN Q- SITE OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF A QUINOL BINDING SITE OF ESCHERICHIA COLI NITRATE REDUCTASE A J.BIOL.CHEM. V. 280 14836 2005
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3IR7 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 3IR5 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
3 1Q16 - AGA C19 H36 O10 P CCCCCCCC(=....
4 1Y5N Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
5 1Y4Z Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
6 1SIW - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3IR7 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 3IR5 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
3 1Q16 - AGA C19 H36 O10 P CCCCCCCC(=....
4 1Y5N Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
5 1Y4Z Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
6 1SIW - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3IR7 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 3IR5 - MD1 C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
3 1Q16 - AGA C19 H36 O10 P CCCCCCCC(=....
4 1Y5N Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
5 1Y4Z Ki = 57 nM PCI C6 H Cl5 O c1(c(c(c(c....
6 1SIW - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PCI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y4Z; Ligand: PCI; 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: 1y4z.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Y4Z; Ligand: PCI; 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: 1y4z.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1Y4Z; Ligand: PCI; 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: 1y4z.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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