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 1256 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 1068 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 922 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: 28
This union binding pocket(no: 1) in the query (biounit: 3juq.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OKI OKI 0.003942 0.42449 None
2 4EK7 BGC 0.01121 0.40138 2.16216
3 1M13 HYF 0.005346 0.40965 2.7027
4 1AUA BOG 0.02301 0.40886 2.7027
5 4OPC PGT 0.04494 0.40937 3.78378
6 3W54 RNB 0.01488 0.40259 3.78378
7 4WGF HX2 0.03581 0.40592 4.32432
8 4KBA 1QM 0.02639 0.40164 4.86486
9 3G08 FEE 0.01926 0.40439 5.05051
10 3RUG DB6 0.01665 0.40092 5.05051
11 1TV5 N8E 0.01103 0.42552 5.40541
12 5OFW 9TW 0.01144 0.42481 5.94595
13 5N53 8NB 0.01632 0.41763 5.94595
14 5DXE EST 0.01491 0.40255 5.94595
15 4WO4 JLS 0.008798 0.40936 6
16 2V92 ATP 0.01411 0.40662 6.89655
17 5OCA 9QZ 0.003992 0.45737 7.02703
18 5K53 STE 0.006748 0.40454 7.02703
19 3KFC 61X 0.006079 0.40855 7.56757
20 4ZOM 4Q3 0.02805 0.40682 8.64865
21 1RM0 NAI 0.01353 0.4066 8.64865
22 2AX9 BHM 0.01008 0.4068 9.18919
23 2Y69 CHD 0.01218 0.42612 9.30233
24 2JBM SRT 0.03456 0.40124 10.2703
25 4JD3 COA 0.01526 0.40081 10.2703
26 3FAL LO2 0.00401 0.4149 12.973
27 4XBT 3ZQ 0.0178 0.4025 14.0541
28 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.0153 0.40166 20.5405
Pocket No.: 2; Query (leader) PDB : 3JUQ; Ligand: AJD; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 3juq.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OKI OKI 0.003675 0.42891 None
2 4EK7 BGC 0.01033 0.40138 2.16216
3 1M13 HYF 0.0042 0.41712 2.7027
4 1AUA BOG 0.02152 0.40886 2.7027
5 1LN1 DLP 0.009811 0.40252 2.7027
6 5HCN DAO 0.02668 0.40399 3.24324
7 1OLM VTQ 0.007364 0.40133 3.24324
8 4OPC PGT 0.0363 0.41626 3.78378
9 3W54 RNB 0.01549 0.40022 3.78378
10 4WGF HX2 0.03381 0.40592 4.32432
11 4KBA 1QM 0.02465 0.40164 4.86486
12 3G08 FEE 0.0156 0.41113 5.05051
13 3RUG DB6 0.01993 0.40165 5.05051
14 1TV5 N8E 0.01028 0.42552 5.40541
15 4B2Z P5S 0.01323 0.40234 5.40541
16 3VRV YSD 0.02046 0.40194 5.40541
17 5OFW 9TW 0.01024 0.42635 5.94595
18 5N53 8NB 0.01527 0.41763 5.94595
19 4WO4 JLS 0.007068 0.41637 6
20 5U98 1KX 0.02488 0.40454 6.06061
21 5OCA 9QZ 0.003742 0.45737 7.02703
22 5K53 STE 0.006179 0.40454 7.02703
23 3KFC 61X 0.006742 0.40954 7.56757
24 2AX9 BHM 0.00808 0.4138 9.18919
25 2Y69 CHD 0.01142 0.42612 9.30233
26 4JD3 COA 0.0141 0.40496 10.2703
27 2JBM SRT 0.03276 0.40124 10.2703
28 2P1C GG3 0.007952 0.40266 12.4324
29 3FAL LO2 0.002948 0.4237 12.973
30 4XBT 3ZQ 0.01654 0.4025 14.0541
31 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.01281 0.40772 20.5405
Pocket No.: 3; Query (leader) PDB : 3JUQ; Ligand: AKD; 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: 3juq.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JUQ; Ligand: AJD; 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: 3juq.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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