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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: 47
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 AUJ 0.55914 0.921053
13 N1T 0.556818 0.985714
14 FTP 0.551724 0.835616
15 THV 0.548387 0.958904
16 TPW 0.546512 0.9
17 WWF 0.542553 0.933333
18 TD6 0.540816 0.921053
19 THY 0.536842 0.945946
20 TOG 0.536082 0.921053
21 TDL 0.53125 0.897436
22 THW 0.530612 0.958904
23 TD8 0.53 0.921053
24 TD9 0.53 0.921053
25 TDK 0.525773 0.921053
26 D7K 0.490566 0.909091
27 S1T 0.489362 0.887324
28 R1T 0.489362 0.887324
29 TPU 0.483146 0.842105
30 5SR 0.479167 0.945205
31 T6F 0.476636 0.897436
32 T5X 0.476636 0.897436
33 1U0 0.474227 0.84
34 8PA 0.459459 0.945946
35 8FL 0.457447 0.894737
36 8EO 0.457447 0.92
37 TZD 0.451613 0.883117
38 O2T 0.45098 0.909091
39 TDM 0.443299 0.894737
40 8EL 0.442105 0.894737
41 G8G 0.44086 0.805195
42 TDN 0.415842 0.871795
43 THD 0.411765 0.839506
44 8N9 0.411765 0.839506
45 MP5 0.407895 0.676056
46 TD7 0.40566 0.85
47 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 with APoc: 92
This union binding pocket(no: 1) in the query (biounit: 3exh.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1REO FAD 2.43161
2 3E3U NVC 3.04569
3 5A96 GTP 3.14136
4 2GMM MAN MAN 3.1746
5 1Q8Q MAN MMA 3.1746
6 1Q8O MAN MMA 3.1746
7 3EYA TDP 3.40314
8 4KGD TDP 3.40314
9 4KGD FAD 3.40314
10 2VK4 TPP 3.64742
11 2IHT TPP 3.66492
12 1UPA TPP 3.66492
13 4WBD CIT 3.9267
14 4YKG NAD 3.95137
15 4YKG FAD 3.95137
16 2IID PHE 4.18848
17 2IID FAD 4.18848
18 1ZPD DPX 4.71204
19 2X7J TPP 4.71204
20 1IZC PYR 4.86322
21 1GPE FAD 4.86322
22 5TS5 FAD 4.97382
23 1ZGS XMM 4.97382
24 2VBF TPP 5.49738
25 1V5F TPP 5.49738
26 1V5F FAD 5.49738
27 1V2F HCI 5.51181
28 3IAE D7K 5.75916
29 1M2W MTL 5.75916
30 1FL2 FAD 6.12903
31 3F8D FAD 6.19195
32 3ITJ CIT 6.21302
33 4RJK TPP 6.38298
34 4RJK TDL 6.38298
35 5WZE PRO 6.38298
36 2R5N TPP 6.5445
37 2R5N RP5 6.5445
38 2R5N R5P 6.5445
39 3HWW AKG 6.5445
40 5ND5 TPP 6.68693
41 1ITZ TPP 6.80628
42 1R9J TPP 6.80628
43 5ESO ISC 6.80628
44 5ESO TDP 6.80628
45 4ZJS 4P0 6.95652
46 6DEN FAD 6.99088
47 6DEN TP9 6.99088
48 6DEN G8A 6.99088
49 4J56 FAD 7.01754
50 2IHU TP9 7.06806
51 1GG6 APL 7.2165
52 1TKB N1T 7.59162
53 3WUR O4B 7.60234
54 2UZ1 TPP 7.8534
55 1OZH HE3 7.8534
56 1TZJ A3B 8.63874
57 2C42 PYR 9.11854
58 2C42 TPP 9.11854
59 1QPB TPP 9.94764
60 1QPB PYM 9.94764
61 3AI7 TPP 10.4712
62 3QDK QDK 10.4712
63 3RMK BML 10.8434
64 3AHC TPP 11.5183
65 1YBH P22 11.7801
66 2NXW TPP 11.7801
67 2Q28 TPP 12.766
68 2C31 ADP 13.0699
69 2C31 TZD 13.0699
70 1T9D 1MM 13.3508
71 1T9D PYD 13.3508
72 1T9D FAD 13.3508
73 1T9D P25 13.3508
74 1T9D P22 13.3508
75 5WKC TP9 13.3508
76 5WKC AUJ 13.3508
77 5XU2 8EL 13.3739
78 5XU2 TPP 13.3739
79 5XU2 F6R 13.3739
80 2YIC TPP 13.6126
81 5EXE 5SR 13.9683
82 5B47 PYR 14.5897
83 5B47 TPP 14.5897
84 4D5G FAD 14.9215
85 4D5G TPP 14.9215
86 5B48 TDN 15.082
87 1T0S BML 15.1163
88 3FSJ D7K 16.2304
89 2NV2 GLN 23.5294
90 3LLZ GAL NGA 28.5714
91 2O1S TDP 30.0912
92 4KXV TDP DX5 37.9939
Pocket No.: 2; Query (leader) PDB : 3EXH; Ligand: TPP; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3exh.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1DDU CB3 2.64151
2 2GMP NAG MAN 3.1746
3 2PHT MAN MAN MAN 3.1746
4 4MZU TDR 3.20513
5 5NM7 GLY 3.38346
6 2WPB ZZI 3.94737
7 3ZGJ RMN 4.58221
8 6CWH 6LA 5.49451
9 2YKX AKG 5.49738
10 2X1E X1E 5.77508
11 5XFI NAG NAG BMA MAN MAN NAG GAL NAG 5.88235
12 1RPJ ALL 5.90278
13 1NCE CB3 6.02094
14 4GNC ASO 6.5445
15 3OQJ 3CX 6.61479
16 3JQ8 DX3 7.63889
17 3PEV IHP 7.97872
18 2NU8 COA 8.33333
19 2CFC KPC 14.4
20 3GCM 5GP 19.5122
Pocket No.: 3; Query (leader) PDB : 3EXH; Ligand: TPP; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 3exh.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5LP1 71H 2.73556
2 1QFT HSM 2.85714
3 1V35 NAI 3.03951
4 5OCS CIT 4.25532
5 5I7S E9P 4.34783
6 5I7S NAD 4.34783
7 1XVB BHL 5.88235
8 3ECN IBM 6.38298
9 5VN0 FAD 7.59878
10 1QG6 NAD 9.1954
11 1QG6 TCL 9.1954
12 4XT8 TMQ 9.30233
13 4XT8 NAP 9.30233
14 4USI ATP 11.039
15 1OC2 NAD 11.2069
16 1OC2 TDX 11.2069
17 3FXU TSU 13.1148
Pocket No.: 4; Query (leader) PDB : 3EXH; Ligand: TPP; Similar sites found with APoc: 9
This union binding pocket(no: 4) in the query (biounit: 3exh.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6CDZ CB3 2.6616
2 4REP FAD 3.03951
3 5NLM IOS 3.03951
4 2C5S AMP 4.45026
5 3BY9 SIN 5.76923
6 2GNK ATP 7.14286
7 1H74 ILE 8.63874
8 3K6V CIT 9.88701
9 2ZL4 ALA ALA ALA ALA 13.2653
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