Receptor
PDB id Resolution Class Description Source Keywords
3HNH 1.8 Å EC: 1.3.3.11 CRYSTAL STRUCTURE OF PQQC ACTIVE SITE MUTANT Y175S,R179S IN WITH A REACTION INTERMEDIATE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 PQQC PQQ BIOSYNTHESIS OXIDASE COMPLEX ALL HELICAL OXIDO
Ref.: STRUCTURAL STUDIES OF MUTANT FORMS OF THE PQQ-FORMI PQQC IN THE PRESENCE OF PRODUCT AND SUBSTRATE PROTEINS V. 78 2554 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AHQ A:259;
 Valid;
 none;
 submit data
338.27 C14 H14 N2 O8 C1c2c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HLX 1.3 Å EC: 1.3.3.11 CRYSTAL STRUCTURE OF PQQC ACTIVE SITE MUTANT Y175F IN COMPLE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 PQQC PQQ BIOSYNTHESIS OXIDASE COMPLEX ALL HELICAL OXIDO
Ref.: STRUCTURAL STUDIES OF MUTANT FORMS OF THE PQQ-FORMI PQQC IN THE PRESENCE OF PRODUCT AND SUBSTRATE PROTEINS V. 78 2554 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HNH - AHQ C14 H14 N2 O8 C1c2c(c3c(....
2 3HML - PQQ C14 H6 N2 O8 c1c2c([nH]....
3 1OTW - PQQ C14 H6 N2 O8 c1c2c([nH]....
4 3HLX - PQQ C14 H6 N2 O8 c1c2c([nH]....
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 3HNH - AHQ C14 H14 N2 O8 C1c2c(c3c(....
2 3HML - PQQ C14 H6 N2 O8 c1c2c([nH]....
3 1OTW - PQQ C14 H6 N2 O8 c1c2c([nH]....
4 3HLX - PQQ C14 H6 N2 O8 c1c2c([nH]....
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 3HNH - AHQ C14 H14 N2 O8 C1c2c(c3c(....
2 3HML - PQQ C14 H6 N2 O8 c1c2c([nH]....
3 1OTW - PQQ C14 H6 N2 O8 c1c2c([nH]....
4 3HLX - PQQ C14 H6 N2 O8 c1c2c([nH]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AHQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AHQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AHQ; Similar ligands found: 11
No: Ligand Similarity coefficient
1 PQQ 0.9834
2 UCM 0.8808
3 E09 0.8777
4 AZN 0.8759
5 REF 0.8706
6 IXM 0.8679
7 M3F 0.8640
8 NOM 0.8632
9 465 0.8623
10 ARH 0.8621
11 2AN 0.8612
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HLX; Ligand: PQQ; 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: 3hlx.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HLX; Ligand: PQQ; 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: 3hlx.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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