Receptor
PDB id Resolution Class Description Source Keywords
3EXH 2.44 Å EC: 1.2.4.1 CRYSTAL STRUCTURE OF THE PYRUVATE DEHYDROGENASE (E1P) COMPON HUMAN PYRUVATE DEHYDROGENASE COMPLEX HOMO SAPIENS HETEROTETRAMER; THIAMINE DIPHOSPHATE-DEPENDENT ENZYME; DISEAMUTATION; GLYCOLYSIS; LEIGH SYNDROME; MITOCHONDRION; OXIDORPHOSPHOPROTEIN; ALTERNATIVE SPLICING; POLYMORPHISM; PYRUVATTHIAMINE PYROPHOSPHATE; TRANSIT PEPTIDE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR INACTIVATION OF THE HUMAN PYRU DEHYDROGENASE COMPLEX BY PHOSPHORYLATION: ROLE OF D PHOSPHORYLATION LOOPS. STRUCTURE V. 16 1849 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1901;
A:1902;
C:1903;
E:1904;
G:1905;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:1501;
C:1501;
E:1501;
G:1501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
39.098 K [K+]
MN A:1500;
C:1500;
E:1500;
G:1500;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
TPP A:1502;
C:1502;
E:1502;
G:1502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EXH 2.44 Å EC: 1.2.4.1 CRYSTAL STRUCTURE OF THE PYRUVATE DEHYDROGENASE (E1P) COMPON HUMAN PYRUVATE DEHYDROGENASE COMPLEX HOMO SAPIENS HETEROTETRAMER; THIAMINE DIPHOSPHATE-DEPENDENT ENZYME; DISEAMUTATION; GLYCOLYSIS; LEIGH SYNDROME; MITOCHONDRION; OXIDORPHOSPHOPROTEIN; ALTERNATIVE SPLICING; POLYMORPHISM; PYRUVATTHIAMINE PYROPHOSPHATE; TRANSIT PEPTIDE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR INACTIVATION OF THE HUMAN PYRU DEHYDROGENASE COMPLEX BY PHOSPHORYLATION: ROLE OF D PHOSPHORYLATION LOOPS. STRUCTURE V. 16 1849 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3EXH - TPP C12 H19 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 5 families.
1 3EXH - TPP C12 H19 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 5 families.
1 3EXH - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPP; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
12 N1T 0.556818 0.985714
13 FTP 0.551724 0.835616
14 THV 0.548387 0.958904
15 TPW 0.546512 0.9
16 WWF 0.542553 0.933333
17 TD6 0.540816 0.921053
18 THY 0.536842 0.945946
19 TOG 0.536082 0.921053
20 TDL 0.53125 0.897436
21 THW 0.530612 0.958904
22 TD9 0.53 0.921053
23 TD8 0.53 0.921053
24 TDK 0.525773 0.921053
25 D7K 0.490566 0.909091
26 S1T 0.489362 0.887324
27 R1T 0.489362 0.887324
28 TPU 0.483146 0.842105
29 5SR 0.479167 0.945205
30 T5X 0.476636 0.897436
31 T6F 0.476636 0.897436
32 1U0 0.474227 0.84
33 8PA 0.459459 0.945946
34 TZD 0.451613 0.883117
35 O2T 0.45098 0.909091
36 TDM 0.443299 0.894737
37 TDN 0.415842 0.871795
38 THD 0.411765 0.839506
39 MP5 0.407895 0.676056
40 TD7 0.40566 0.85
41 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EXH; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3exh.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3EXH; Ligand: TPP; Similar sites found: 44
This union binding pocket(no: 2) in the query (biounit: 3exh.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GMM MAN MAN 0.0175 0.41735 3.1746
2 2PHT MAN MAN MAN 0.03069 0.40158 3.1746
3 3EYA TDP 0.0001246 0.4784 3.40314
4 2VK4 TPP 0.0001195 0.47917 3.64742
5 2IHT TPP 0.000273 0.46388 3.66492
6 1UPA TPP 0.0003087 0.46161 3.66492
7 1ZPD DPX 0.0003877 0.46238 4.71204
8 2X7J TPP 0.0003418 0.4309 4.71204
9 2VBF TPP 0.0001338 0.48236 5.49738
10 1V5F FAD 0.01407 0.4227 5.49738
11 3IAE D7K 0.0000326 0.5123 5.75916
12 1M2W MTL 0.0287 0.40211 5.75916
13 1FL2 FAD 0.01647 0.4028 6.12903
14 4RJK TDL 0.0001067 0.48826 6.38298
15 4RJK TPP 0.0001217 0.48242 6.38298
16 2R5N TPP 0.000001054 0.58101 6.5445
17 2R5N RP5 0.000001223 0.57997 6.5445
18 2R5N R5P 0.000001146 0.57942 6.5445
19 3OQJ 3CX 0.02145 0.40734 6.61479
20 5ND5 TPP 0.0000003319 0.58308 6.68693
21 1ITZ TPP 0.0000002781 0.58631 6.80628
22 1R9J TPP 0.0000005156 0.55185 6.80628
23 5ESO TDP 0.0003926 0.46944 6.80628
24 5ESO ISC 0.0003926 0.46944 6.80628
25 1TKB N1T 0.000001199 0.58035 7.59162
26 1OZH HE3 0.0006603 0.48028 7.8534
27 2UZ1 TPP 0.00002206 0.47267 7.8534
28 2C42 PYR 0.001048 0.44519 9.11854
29 2C42 TPP 0.001048 0.44519 9.11854
30 1QPB PYM 0.0001908 0.4723 9.94764
31 1QPB TPP 0.0001908 0.4723 9.94764
32 3AI7 TPP 0.00000005252 0.62219 10.4712
33 3AHC TPP 0.00004858 0.50308 11.5183
34 2NXW TPP 0.0000674 0.50014 11.7801
35 2Q28 TPP 0.004021 0.41409 12.766
36 2C31 TZD 0.001418 0.47477 13.0699
37 2C31 ADP 0.001445 0.47374 13.0699
38 1T9D P22 0.002284 0.45744 13.3508
39 1T9D PYD 0.003397 0.43369 13.3508
40 2YIC TPP 0.000000004923 0.67138 13.6126
41 5EXE 5SR 0.002161 0.43154 13.9683
42 3LLZ GAL NGA 0.007535 0.44152 28.5714
43 2O1S TDP 0.000000758 0.53398 30.0912
44 4KXV TDP DX5 0.00002134 0.40899 37.9939
Pocket No.: 3; Query (leader) PDB : 3EXH; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3exh.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3EXH; Ligand: TPP; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 3exh.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4REP FAD 0.0103 0.41201 3.03951
2 2C5S AMP 0.0215 0.40307 4.45026
3 5LD8 6U5 0.02754 0.40085 5.2356
4 2ZL4 ALA ALA ALA ALA 0.02974 0.40147 13.2653
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