Receptor
PDB id Resolution Class Description Source Keywords
1QS0 2.4 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF PSEUDOMONAS PUTIDA 2-OXOISOVALERATE DEH (BRANCHED-CHAIN ALPHA-KETO ACID DEHYDROGENASE, E1B) PSEUDOMONAS PUTIDA HETEROTETRAMER THDP COFACTOR OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 2-OXOISOVALERATE AND DEHYDROGE THE ARCHITECTURE OF 2-OXO ACID DEHYDROGENASE MULTIE COMPLEXES. NAT.STRUCT.BIOL. V. 6 785 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COI B:502;
Part of Protein;
none;
submit data
130.142 C6 H10 O3 CC(C)...
MG A:501;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
TDP A:500;
Valid;
none;
submit data
424.306 C12 H18 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QS0 2.4 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF PSEUDOMONAS PUTIDA 2-OXOISOVALERATE DEH (BRANCHED-CHAIN ALPHA-KETO ACID DEHYDROGENASE, E1B) PSEUDOMONAS PUTIDA HETEROTETRAMER THDP COFACTOR OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 2-OXOISOVALERATE AND DEHYDROGE THE ARCHITECTURE OF 2-OXO ACID DEHYDROGENASE MULTIE COMPLEXES. NAT.STRUCT.BIOL. V. 6 785 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 1QS0 - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1QS0 - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1QS0 - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TDP; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 TDP 1 1
2 TPP 0.84 0.985714
3 V4E 0.797468 0.985714
4 TPS 0.77027 0.942857
5 TMV 0.75 0.944444
6 VNP 0.703704 0.945205
7 N1T 0.674699 1
8 2TP 0.609195 0.918919
9 VIB 0.605263 0.760563
10 5SR 0.582418 0.958333
11 FTP 0.574713 0.847222
12 O2T 0.546392 0.896104
13 PYI 0.483871 0.873239
14 HTL 0.474227 0.945205
15 TDW 0.474227 0.958333
16 AUJ 0.47 0.907895
17 THV 0.46 0.945205
18 TD6 0.457143 0.907895
19 WWF 0.455446 0.92
20 TOG 0.451923 0.907895
21 TPW 0.451613 0.885714
22 THY 0.45098 0.932432
23 TD8 0.448598 0.907895
24 TD9 0.448598 0.907895
25 THW 0.447619 0.945205
26 TDL 0.446602 0.884615
27 TDK 0.442308 0.907895
28 D7K 0.415929 0.896104
29 TPU 0.410526 0.828947
30 R1T 0.405941 0.873239
31 S1T 0.405941 0.873239
32 T5X 0.403509 0.884615
33 T6F 0.403509 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QS0; Ligand: TDP; 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: 1qs0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QS0; Ligand: TDP; 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: 1qs0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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