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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: 72
This union binding pocket(no: 1) in the query (biounit: 1qs0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2VK4 TPP 1.7199
2 3AHC TPP 2.07101
3 1ZPD DPX 2.2113
4 2C42 PYR 2.7027
5 2C42 TPP 2.7027
6 1Q19 SSC 2.95858
7 1YBH P22 3.05085
8 2R5N R5P 3.1941
9 2R5N RP5 3.1941
10 2R5N TPP 3.1941
11 5AOV GLV 3.27381
12 1V5F FAD 3.4398
13 1V5F TPP 3.4398
14 1IZC PYR 3.53982
15 5ND5 TPP 3.5503
16 3ITJ CIT 3.5503
17 2C31 TZD 3.84615
18 2C31 ADP 3.84615
19 1QPB TPP 3.9312
20 1QPB PYM 3.9312
21 1RRC ADP 3.98671
22 2NXW TPP 4.14201
23 5NC1 NAG 4.21941
24 4KGD TDP 4.43787
25 4KGD FAD 4.43787
26 2VBF TPP 4.43787
27 6DEN TP9 4.6683
28 6DEN FAD 4.6683
29 6DEN G8A 4.6683
30 4WBD CIT 4.6683
31 1TKB N1T 4.73373
32 5NM7 GLY 4.88722
33 1OZH HE3 4.914
34 2G50 PYR 5.02959
35 1RP7 TZD 5.91716
36 3A76 SPD 6.25
37 1ITZ TPP 6.38821
38 2IHT TPP 6.38821
39 1UPA TPP 6.38821
40 2IHU TP9 6.38821
41 1T9D P22 6.49926
42 1T9D FAD 6.49926
43 1T9D PYD 6.49926
44 1T9D 1MM 6.49926
45 1T9D P25 6.49926
46 5WKC AUJ 6.49926
47 5WKC TP9 6.49926
48 4D5G TPP 6.50888
49 4D5G FAD 6.50888
50 5B47 PYR 6.50888
51 5B47 TPP 6.50888
52 5EXE 5SR 6.58228
53 2GCG DGY 6.66667
54 5XU2 F6R 6.80473
55 5XU2 TPP 6.80473
56 5XU2 8EL 6.80473
57 1R9J TPP 7.37101
58 2Q28 TPP 7.39645
59 3BY9 SIN 7.69231
60 4RJK TDL 8.35381
61 4RJK TPP 8.35381
62 2X7J TPP 8.84521
63 2UZ1 TPP 9.82801
64 3IAE D7K 9.82801
65 3HWW AKG 11.0565
66 4KXV TDP DX5 13.0178
67 3FSJ D7K 13.2678
68 5WS9 OXL 13.3136
69 3AI7 TPP 14.4963
70 3EYA TDP 15.2334
71 2YIC TPP 26.3314
72 2O1S TDP 27.5148
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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