Receptor
PDB id Resolution Class Description Source Keywords
2HJ4 1.8 Å EC: 1.4.99.4 CRYSTAL STRUCTURE OF ALCALIGENES FAECALIS AADH COMPLEX WITH NITROBENZYLAMINE ALCALIGENES FAECALIS KINETIC ISOTOPE EFFECT P-SUBSTITUTED BENZYLAMINES OXIDORED
Ref.: ISOTOPE EFFECTS REVEAL THAT PARA-SUBSTITUTED BENZYL ARE POOR REACTIVITY PROBES OF THE QUINOPROTEIN MECH AROMATIC AMINE DEHYDROGENASE. BIOCHEMISTRY V. 46 9250 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PNZ A:1203;
D:1201;
D:1202;
H:1204;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 4.29 uM
152.151 C7 H8 N2 O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HJ4 1.8 Å EC: 1.4.99.4 CRYSTAL STRUCTURE OF ALCALIGENES FAECALIS AADH COMPLEX WITH NITROBENZYLAMINE ALCALIGENES FAECALIS KINETIC ISOTOPE EFFECT P-SUBSTITUTED BENZYLAMINES OXIDORED
Ref.: ISOTOPE EFFECTS REVEAL THAT PARA-SUBSTITUTED BENZYL ARE POOR REACTIVITY PROBES OF THE QUINOPROTEIN MECH AROMATIC AMINE DEHYDROGENASE. BIOCHEMISTRY V. 46 9250 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AGW - TSS C10 H12 N2 c1ccc2c(c1....
2 2HJ4 Kd = 4.29 uM PNZ C7 H8 N2 O2 c1cc(ccc1C....
3 2IUQ - TSS C10 H12 N2 c1ccc2c(c1....
4 2Q7Q Kd < 5 uM C2B C7 H8 Cl N c1cc(ccc1C....
5 2HXC - ABN C7 H9 N c1ccc(cc1)....
6 2HJB Kd = 40.3 uM PZM C8 H11 N O COc1ccc(cc....
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 2AGW - TSS C10 H12 N2 c1ccc2c(c1....
2 2HJ4 Kd = 4.29 uM PNZ C7 H8 N2 O2 c1cc(ccc1C....
3 2IUQ - TSS C10 H12 N2 c1ccc2c(c1....
4 2Q7Q Kd < 5 uM C2B C7 H8 Cl N c1cc(ccc1C....
5 2HXC - ABN C7 H9 N c1ccc(cc1)....
6 2HJB Kd = 40.3 uM PZM C8 H11 N O COc1ccc(cc....
50% 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 2AGW - TSS C10 H12 N2 c1ccc2c(c1....
2 2HJ4 Kd = 4.29 uM PNZ C7 H8 N2 O2 c1cc(ccc1C....
3 2IUQ - TSS C10 H12 N2 c1ccc2c(c1....
4 2Q7Q Kd < 5 uM C2B C7 H8 Cl N c1cc(ccc1C....
5 2HXC - ABN C7 H9 N c1ccc(cc1)....
6 2HJB Kd = 40.3 uM PZM C8 H11 N O COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PNZ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PNZ 1 1
2 BPN 0.5625 0.777778
3 4NM 0.5625 0.848485
4 AAN 0.486486 0.634146
5 PPN 0.452381 0.644444
6 NPO 0.424242 0.657895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HJ4; Ligand: PNZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2hj4.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2HJ4; Ligand: PNZ; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 2hj4.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OUK 084 0.03286 0.41608 2.96296
Pocket No.: 3; Query (leader) PDB : 2HJ4; Ligand: PNZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2hj4.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2HJ4; Ligand: PNZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2hj4.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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