Receptor
PDB id Resolution Class Description Source Keywords
3JUM 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PHZA/B FROM BURKHOLDERIA CEPACIA R18194 COMPLEX WITH 5-BROMO-2-((1S,3R)-3-CARBOXYCYCLOHEXYLAMINO)BE BURKHOLDERIA SP. CHIRALITY DRUG DESIGN PHENAZINE BIOSYNTHESIS MEDICINAL CHINHIBITOR 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
AOD A:500;
B:500;
 Valid;
Valid;
 none;
none;
 submit data
342.185 C14 H16 Br N O4 c1cc(...
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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 1610 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 1331 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 1144 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 (2D)
Ligand no: 1; Ligand: AOD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AOD 1 1
2 AJD 0.578125 0.714286
3 AKD 0.422535 0.66
Similar Ligands (3D)
Ligand no: 1; Ligand: AOD; Similar ligands found: 25
No: Ligand Similarity coefficient
1 FLF 0.9429
2 U98 0.9272
3 CF1 0.9072
4 9FN 0.8958
5 IMQ 0.8856
6 145 0.8829
7 NFG 0.8825
8 ZT4 0.8811
9 CJZ 0.8801
10 8WW 0.8754
11 MHD GAL 0.8752
12 NNR 0.8750
13 ON1 0.8736
14 UN4 0.8729
15 H7S 0.8668
16 BGC BGC 0.8649
17 TIZ 0.8647
18 KLT 0.8645
19 IFM BGC 0.8644
20 BGC OXZ 0.8633
21 IAG 0.8632
22 9MR 0.8630
23 7W7 0.8619
24 5P7 0.8588
25 AX8 0.8556
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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