Receptor
PDB id Resolution Class Description Source Keywords
4MPN 1.75 Å EC: 2.7.1.99 CRYSTAL STRUCTURE OF PYRUVATE DEHYDROGENASE KINASE ISOFORM 2 COMPLEX WITH INHIBITOR PS10 HOMO SAPIENS GHKL PROTEIN KINASE PYRUVATE DEHYDROGENASE COMPLEX MITOCHOPROTEIN KINASES IMPAIRED GLUCOSE OXIDATION HEPATIC STEATO2 DIABETES CANCER BERGERAT NUCLEOTIDE-BINDING FOLD PROTEKINASE TRANSFERASE
Ref.: STRUCTURE-GUIDED DEVELOPMENT OF SPECIFIC PYRUVATE DEHYDROGENASE KINASE INHIBITORS TARGETING THE ATP-B POCKET. J.BIOL.CHEM. V. 289 4432 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TLA A:502;
Invalid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
PV0 A:501;
Valid;
none;
Kd = 239 nM
323.321 C14 H13 N O6 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J6A 2.05 Å EC: 2.7.1.99 CRYSTAL STRUCTURE OF PYRUVATE DEHYDROGENASE KINASE ISOFORM 2 COMPLEX WITH INHIBITOR PS46 HOMO SAPIENS GHKL PROTEIN KINASE PYRUVATE DEHYDROGENASE COMPLEX MITOCHOPROTEIN KINASES IMPAIRED GLUCOSE OXIDATION HEPATIC STEATO2 DIABETES CANCER BERGERAT NUCLEOTIDE-BINDING FOLD PROTEKINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF DIHYDROXYPHENYL SULFONYLISOINDOLINE DERIVATIVES AS LIVER-TARGETING PYRUVATE DEHYDROGENA INHIBITORS. J. MED. CHEM. V. 60 1142 2017
Members (18)
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 6LIO Kd = 64.4 nM EH3 C30 H34 Cl N3 O9 S CS(=O)(=O)....
4 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
5 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
6 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
7 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
8 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
9 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
10 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
11 5J6A Kd = 22 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
12 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
14 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
16 6LIL - EGX C22 H19 N3 O2 c1ccc2c(c1....
17 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
18 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
70% Homology Family (24)
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 6LIO Kd = 64.4 nM EH3 C30 H34 Cl N3 O9 S CS(=O)(=O)....
4 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
5 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
6 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
7 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
8 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
9 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
10 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
11 5J6A Kd = 22 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
12 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
14 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
16 6LIL - EGX C22 H19 N3 O2 c1ccc2c(c1....
17 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
18 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
19 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
20 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
21 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (24)
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 6LIO Kd = 64.4 nM EH3 C30 H34 Cl N3 O9 S CS(=O)(=O)....
4 2BU6 - TF2 C19 H21 F3 N2 O4 S CC[N@@](c1....
5 4MPN Kd = 239 nM PV0 C14 H13 N O6 S c1cc(c(cc1....
6 5M4M Ki = 1.02 uM 7FW C31 H26 N4 O4 CN(Cc1ccc2....
7 2BU7 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
8 5J71 - P35 C19 H23 N3 O4 S c1cc2c(cc1....
9 4MP2 Kd = 3570 nM PV1 C15 H12 Br N O3 c1ccc2c(c1....
10 4MPE Kd = 426 nM PV8 C14 H13 N O5 S c1cc2c(cc1....
11 5J6A Kd = 22 nM P46 C23 H27 N5 O6 S c1cc2cn(cc....
12 4V26 - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
13 5M4P - TF3 C20 H25 Cl N2 O2 CC(C)c1ccc....
14 2BU5 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
15 2BU2 - TF1 C18 H20 F3 N3 O3 C[C@H]1CN(....
16 6LIL - EGX C22 H19 N3 O2 c1ccc2c(c1....
17 4MP7 Kd = 1827 nM PFT C15 H13 N O3 c1ccc2c(c1....
18 4MPC Kd = 711 nM PV2 C14 H13 N O4 S c1ccc2c(c1....
19 2Q8H Ki = 1 mM TF4 C2 H2 Cl2 O2 C(C(=O)O)(....
20 2Q8G ic50 = 0.087 uM AZX C19 H18 Cl F3 N2 O5 S C[C@@](C(=....
21 3D2R Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2ZKJ Kd = 3.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 2ZDY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2E0A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PV0; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PV0 1 1
2 PV2 0.561404 0.967742
3 PV8 0.559322 0.983871
Similar Ligands (3D)
Ligand no: 1; Ligand: PV0; Similar ligands found: 46
No: Ligand Similarity coefficient
1 A06 0.9310
2 PFT 0.9191
3 FUL 7KT 0.9132
4 TCT 0.9065
5 PV1 0.9009
6 IXG 0.8990
7 IXE 0.8971
8 CHV 0.8953
9 RO3 0.8951
10 0SZ 0.8918
11 5RX 0.8916
12 CHJ 0.8915
13 5RW 0.8908
14 9MK 0.8901
15 EXP 0.8891
16 IXF 0.8880
17 CWP 0.8880
18 ZW2 0.8868
19 9ME 0.8859
20 1HX 0.8836
21 7PS 0.8835
22 P9L 0.8833
23 M62 0.8822
24 CMP 0.8794
25 4YE 0.8785
26 4KN 0.8778
27 1EQ 0.8762
28 0SL 0.8762
29 G50 0.8758
30 BGK 0.8721
31 BFS 0.8719
32 L23 0.8710
33 9X0 0.8705
34 7VV 0.8698
35 7NC 0.8679
36 5R9 0.8672
37 5F7 0.8665
38 9RK 0.8661
39 WDX 0.8657
40 ACJ 0.8652
41 ZXG 0.8643
42 4YF 0.8641
43 FL9 0.8637
44 M03 0.8636
45 L81 0.8537
46 PCG 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J6A; Ligand: P46; 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: 5j6a.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5J6A; Ligand: P46; 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: 5j6a.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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