Receptor
PDB id Resolution Class Description Source Keywords
2Q8G 1.9 Å EC: 2.7.11.2 STRUCTURE OF PYRUVATE DEHYDROGENASE KINASE ISOFORM 1 IN COMP GLUCOSE-LOWERING DRUG AZD7545 HOMO SAPIENS GHKL ATPASE/KINASE FAMILY PYRUVATE DEHYDROGENASE COMPLEX MITOCHONDRIAL KINASE GLUCOSE-LOWERING DRUG AZD7545 TRANSF
Ref.: DISTINCT STRUCTURAL MECHANISMS FOR INHIBITION OF PY DEHYDROGENASE KINASE ISOFORMS BY AZD7545, DICHLOROA AND RADICICOL. STRUCTURE V. 15 992 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZX A:438;
Valid;
none;
ic50 = 0.087 uM
478.87 C19 H18 Cl F3 N2 O5 S C[C@@...
K A:437;
Part of Protein;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q8G 1.9 Å EC: 2.7.11.2 STRUCTURE OF PYRUVATE DEHYDROGENASE KINASE ISOFORM 1 IN COMP GLUCOSE-LOWERING DRUG AZD7545 HOMO SAPIENS GHKL ATPASE/KINASE FAMILY PYRUVATE DEHYDROGENASE COMPLEX MITOCHONDRIAL KINASE GLUCOSE-LOWERING DRUG AZD7545 TRANSF
Ref.: DISTINCT STRUCTURAL MECHANISMS FOR INHIBITION OF PY DEHYDROGENASE KINASE ISOFORMS BY AZD7545, DICHLOROA AND RADICICOL. STRUCTURE V. 15 992 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BU8 - TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 1JM6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
4 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
5 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
6 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
7 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
8 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
9 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
10 5J6A ic50 = 58 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
11 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
12 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
14 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
16 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
17 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
18 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
19 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BU8 - TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
2 1JM6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
4 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
5 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
6 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
7 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
8 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
9 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
10 5J6A ic50 = 58 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
11 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
12 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
14 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
16 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
17 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
18 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
19 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AZX 1 1
2 2QJ 0.608108 0.861538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q8G; Ligand: AZX; 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: 2q8g.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q8G; Ligand: AZX; 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: 2q8g.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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