Receptor
PDB id Resolution Class Description Source Keywords
6e13 2.35 Å EC: 1.-.-.- PSEUDOMONAS PUTIDA PQQB WITH A NON-PHYSIOLOGICAL ZINC AT THE SITE BINDS THE SUBSTRATE MIMIC, 5-CYSTEINYL-3,4- D IHYDROXYPHENYLALANINE (5-CYS-DOPA), NON-SPECIFICALLY BUT STH E PROPOSED FUNCTION OF THE ENZYME IN PYRROLOQUINOLINE QUIBIO SYNTHE PSEUDOMONAS PUTIDA (STRAIN ATCC 47054 6125 / NCIMB 11950 / KT2440) IRON-DEPENDENT HYDROXYLASE METALLO BETA-LACTAMASE OXIDORE
Ref.: DISCOVERY OF HYDROXYLASE ACTIVITY FOR PQQB PROVIDES MISSING LINK IN THE PYRROLOQUINOLINE QUINONE BIOSYN PATHWAY. J.AM.CHEM.SOC. V. 141 4398 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HKS A:404;
 Valid;
 none;
 submit data
316.33 C12 H16 N2 O6 S c1c(c...
ZN A:402;
A:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
CL A:403;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6E13 2.35 Å EC: 1.-.-.- PSEUDOMONAS PUTIDA PQQB WITH A NON-PHYSIOLOGICAL ZINC AT THE SITE BINDS THE SUBSTRATE MIMIC, 5-CYSTEINYL-3,4- D IHYDROXYPHENYLALANINE (5-CYS-DOPA), NON-SPECIFICALLY BUT STH E PROPOSED FUNCTION OF THE ENZYME IN PYRROLOQUINOLINE QUIBIO SYNTHE PSEUDOMONAS PUTIDA (STRAIN ATCC 47054 6125 / NCIMB 11950 / KT2440) IRON-DEPENDENT HYDROXYLASE METALLO BETA-LACTAMASE OXIDORE
Ref.: DISCOVERY OF HYDROXYLASE ACTIVITY FOR PQQB PROVIDES MISSING LINK IN THE PYRROLOQUINOLINE QUINONE BIOSYN PATHWAY. J.AM.CHEM.SOC. V. 141 4398 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 6E13 - HKS C12 H16 N2 O6 S c1c(cc(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 6E13 - HKS C12 H16 N2 O6 S c1c(cc(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6E13 - HKS C12 H16 N2 O6 S c1c(cc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HKS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HKS 1 1
2 2LT 0.428571 0.697674
3 DAH 0.421053 0.820513
Similar Ligands (3D)
Ligand no: 1; Ligand: HKS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6E13; Ligand: HKS; 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: 6e13.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6E13; Ligand: HKS; 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: 6e13.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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