Receptor
PDB id Resolution Class Description Source Keywords
3DVA 2.35 Å EC: 1.2.4.1 SNAPSHOTS OF CATALYSIS IN THE E1 SUBUNIT OF THE PYRUVATE DEHYDROGENASE MULTI-ENZYME COMPLEX BACILLUS STEAROTHERMOPHILUS OXIDOREDUCTASE PYRUVATE DEHYDROGENASE DIHYDROLIPOYL ACETYL TRANSFERASE MULTIENZYME COMPLEX TRANSFERASE GLYCOLYSIS PHOSPHOPROTEIN THIAMINE PYROPHOSPHATE ACYLTRANSFERASE OXIDOREDUCTASE/TRANSFERASE COMPLEX
Ref.: SNAPSHOTS OF CATALYSIS IN THE E1 SUBUNIT OF THE PYRUVATE DEHYDROGENASE MULTIENZYME COMPLEX STRUCTURE V. 16 1860 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K B:1325;
D:1325;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
MG A:1326;
A:1368;
C:1368;
E:369;
E:370;
G:369;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TPW A:1370;
C:1370;
E:1370;
G:1370;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
423.318 C13 H19 N3 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DVA 2.35 Å EC: 1.2.4.1 SNAPSHOTS OF CATALYSIS IN THE E1 SUBUNIT OF THE PYRUVATE DEHYDROGENASE MULTI-ENZYME COMPLEX BACILLUS STEAROTHERMOPHILUS OXIDOREDUCTASE PYRUVATE DEHYDROGENASE DIHYDROLIPOYL ACETYL TRANSFERASE MULTIENZYME COMPLEX TRANSFERASE GLYCOLYSIS PHOSPHOPROTEIN THIAMINE PYROPHOSPHATE ACYLTRANSFERASE OXIDOREDUCTASE/TRANSFERASE COMPLEX
Ref.: SNAPSHOTS OF CATALYSIS IN THE E1 SUBUNIT OF THE PYRUVATE DEHYDROGENASE MULTIENZYME COMPLEX STRUCTURE V. 16 1860 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3DUF - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
2 3DVA - TPW C13 H19 N3 O7 P2 S Cc1c(csc1C....
3 3DV0 - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3DUF - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
2 3DVA - TPW C13 H19 N3 O7 P2 S Cc1c(csc1C....
3 3DV0 - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3DUF - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
2 3DVA - TPW C13 H19 N3 O7 P2 S Cc1c(csc1C....
3 3DV0 - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPW; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 TPW 1 1
2 S1T 0.574713 0.984375
3 R1T 0.574713 0.984375
4 1U0 0.555556 0.926471
5 TPP 0.546512 0.9
6 HTL 0.516484 0.863014
7 TDW 0.516484 0.875
8 WWF 0.510638 0.84
9 AUJ 0.494737 0.828947
10 V4E 0.48913 0.9
11 THV 0.484211 0.863014
12 TPU 0.482759 0.821918
13 TD6 0.48 0.828947
14 TOG 0.474747 0.828947
15 THY 0.474227 0.851351
16 TD8 0.470588 0.828947
17 TD9 0.470588 0.828947
18 THW 0.47 0.863014
19 TDL 0.469388 0.807692
20 TZD 0.466667 0.815789
21 TDK 0.464646 0.828947
22 PYI 0.461538 0.84058
23 TDM 0.457447 0.826667
24 8FL 0.456522 0.826667
25 8EL 0.456522 0.826667
26 G8G 0.455556 0.808219
27 TDP 0.451613 0.885714
28 D7K 0.435185 0.818182
29 T6F 0.435185 0.807692
30 5SR 0.43299 0.849315
31 8PA 0.432432 0.851351
32 TDN 0.428571 0.805195
33 MP5 0.424658 0.723077
34 8N9 0.424242 0.775
35 THD 0.424242 0.775
36 T5X 0.422018 0.807692
37 2TP 0.421053 0.837838
38 TD7 0.417476 0.78481
39 TPS 0.41573 0.857143
40 8EO 0.410526 0.826667
41 TMV 0.40625 0.861111
42 8EF 0.40625 0.766234
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DVA; Ligand: TPW; 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: 3dva.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DVA; Ligand: TPW; 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: 3dva.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3DVA; Ligand: TPW; 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: 3dva.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3DVA; Ligand: TPW; 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: 3dva.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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