Receptor
PDB id Resolution Class Description Source Keywords
3JUQ 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PHZA/B FROM BURKHOLDERIA CEPACIA R18194 COCRYSTALLIZED WITH 2 MM RACEMIC 5-BROMO-2-(PIPERIDIN-3-YLAB ENZOIC ACID BURKHOLDERIA SP. CHIRALITY DRUG DESIGN PHENAZINE BIOSYNTHESIS RACEMATE RAMIXTURE BIOSYNTHETIC PROTEIN
Ref.: THE ACTIVE SITE OF AN ENZYME CAN HOST BOTH ENANTIOM RACEMIC LIGAND SIMULTANEOUSLY ANGEW.CHEM.INT.ED.ENGL. V. 48 9084 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AJD A:500;
B:500;
Valid;
Valid;
none;
none;
Kd = 8.55 uM
299.164 C12 H15 Br N2 O2 c1cc(...
AKD A:600;
B:600;
Valid;
Valid;
none;
none;
Kd = 2.63 uM
298.156 C12 H14 Br N2 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JUQ 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PHZA/B FROM BURKHOLDERIA CEPACIA R18194 COCRYSTALLIZED WITH 2 MM RACEMIC 5-BROMO-2-(PIPERIDIN-3-YLAB ENZOIC ACID BURKHOLDERIA SP. CHIRALITY DRUG DESIGN PHENAZINE BIOSYNTHESIS RACEMATE RAMIXTURE BIOSYNTHETIC PROTEIN
Ref.: THE ACTIVE SITE OF AN ENZYME CAN HOST BOTH ENANTIOM RACEMIC LIGAND SIMULTANEOUSLY ANGEW.CHEM.INT.ED.ENGL. V. 48 9084 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3CNM - HHA C7 H9 N O3 C1=C[C@@H]....
2 3JUQ Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
3 3DZL - 3OC C7 H10 O3 C1C[C@H](C....
4 3JUN Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
5 3JUM - AOD C14 H16 Br N O4 c1cc(c(cc1....
6 3JUO Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
7 3B4P Kd = 4 uM 3B4 C13 H17 N O2 c1ccc(c(c1....
8 3JUP Kd = 2.63 uM AKD C12 H14 Br N2 O2 c1cc(c(cc1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3CNM - HHA C7 H9 N O3 C1=C[C@@H]....
2 3JUQ Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
3 3DZL - 3OC C7 H10 O3 C1C[C@H](C....
4 3JUN Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
5 3JUM - AOD C14 H16 Br N O4 c1cc(c(cc1....
6 3JUO Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
7 3B4P Kd = 4 uM 3B4 C13 H17 N O2 c1ccc(c(c1....
8 3JUP Kd = 2.63 uM AKD C12 H14 Br N2 O2 c1cc(c(cc1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3CNM - HHA C7 H9 N O3 C1=C[C@@H]....
2 3JUQ Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
3 3DZL - 3OC C7 H10 O3 C1C[C@H](C....
4 3JUN Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
5 3JUM - AOD C14 H16 Br N O4 c1cc(c(cc1....
6 3JUO Kd = 8.55 uM AJD C12 H15 Br N2 O2 c1cc(c(cc1....
7 3B4P Kd = 4 uM 3B4 C13 H17 N O2 c1ccc(c(c1....
8 3JUP Kd = 2.63 uM AKD C12 H14 Br N2 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AJD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AJD 1 1
2 AKD 0.719298 0.93617
3 AOD 0.578125 0.714286
Ligand no: 2; Ligand: AKD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AKD 1 1
2 AJD 0.719298 0.93617
3 AOD 0.422535 0.66
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JUQ; Ligand: AKD; 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: 3juq.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JUQ; Ligand: AJD; 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: 3juq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3JUQ; Ligand: AKD; 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: 3juq.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JUQ; Ligand: AJD; 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: 3juq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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