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Receptor
PDB id Resolution Class Description Source Keywords
1OLS 1.85 Å EC: 1.2.4.4 ROLES OF HIS291-ALPHA AND HIS146-BETA' IN THE REDUCTIVE ACYLATION REACTION CATALYZED BY HUMAN BRANCHED-CHAIN A LPHA-KETOACID DEHYDROGENASE HOMO SAPIENS OXIDOREDUCTASE KETOACID DEHYDROGENASE BRANCHED-CHAIN MULTI-ENZYME COMPLEX ACYLATION OXIDATIVE DECARBOXYLATION MAPLE SYRUP URINE DISEASE THIAMINE PHOSPHATE
Ref.: ROLES OF HIS291-ALPHA AND HIS146-BETA' IN THE REDUCTIVE ACYLATION REACTION CATALYZED BY HUMAN BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE: REFINED PHOSPHORYLATION LOOP STRUCTURE IN THE ACTIVE SITE. J.BIOL.CHEM. V. 278 43402 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:701;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:501;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
MN A:503;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
TDP A:601;
Valid;
none;
Kd = 1.52 uM
424.306 C12 H18 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OLS 1.85 Å EC: 1.2.4.4 ROLES OF HIS291-ALPHA AND HIS146-BETA' IN THE REDUCTIVE ACYLATION REACTION CATALYZED BY HUMAN BRANCHED-CHAIN A LPHA-KETOACID DEHYDROGENASE HOMO SAPIENS OXIDOREDUCTASE KETOACID DEHYDROGENASE BRANCHED-CHAIN MULTI-ENZYME COMPLEX ACYLATION OXIDATIVE DECARBOXYLATION MAPLE SYRUP URINE DISEASE THIAMINE PHOSPHATE
Ref.: ROLES OF HIS291-ALPHA AND HIS146-BETA' IN THE REDUCTIVE ACYLATION REACTION CATALYZED BY HUMAN BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE: REFINED PHOSPHORYLATION LOOP STRUCTURE IN THE ACTIVE SITE. J.BIOL.CHEM. V. 278 43402 2003
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X7Z Kd = 40.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
2 1OLX Kd = 47.1 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
3 1V11 Kd = 104.8 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 1V16 Kd = 134.8 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
5 2BFC - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
6 2BFD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 2J9F - THV C16 H26 N4 O8 P2 S Cc1c(sc([n....
8 1X7W Kd = 60.9 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
9 2BFE - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
10 1X80 Kd = 89.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 2BEV - THY C17 H28 N4 O8 P2 S CC[C@H](C)....
12 1OLS Kd = 1.52 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
13 1X7Y Kd = 54.4 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
14 2BFF - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
15 2BEW - THW C19 H24 N4 O8 P2 S Cc1c(sc([n....
16 1OLU Kd = 39.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
17 2BEU - THV C16 H26 N4 O8 P2 S Cc1c(sc([n....
18 2BFB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
19 1X7X Kd = 52.6 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
20 1WCI - WWF C17 H29 N4 O8 P2 S Cc1c(sc([n....
21 1V1M Kd = 115 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
22 1U5B Kd = 1.6 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X7Z Kd = 40.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
2 1OLX Kd = 47.1 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
3 1V11 Kd = 104.8 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 1V16 Kd = 134.8 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
5 2BFC - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
6 2BFD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 2J9F - THV C16 H26 N4 O8 P2 S Cc1c(sc([n....
8 1X7W Kd = 60.9 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
9 2BFE - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
10 1X80 Kd = 89.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 2BEV - THY C17 H28 N4 O8 P2 S CC[C@H](C)....
12 1OLS Kd = 1.52 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
13 1X7Y Kd = 54.4 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
14 2BFF - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
15 2BEW - THW C19 H24 N4 O8 P2 S Cc1c(sc([n....
16 1OLU Kd = 39.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
17 2BEU - THV C16 H26 N4 O8 P2 S Cc1c(sc([n....
18 2BFB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
19 1X7X Kd = 52.6 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
20 1WCI - WWF C17 H29 N4 O8 P2 S Cc1c(sc([n....
21 1V1M Kd = 115 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
22 1U5B Kd = 1.6 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X7Z Kd = 40.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
2 1OLX Kd = 47.1 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
3 1V11 Kd = 104.8 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 1V16 Kd = 134.8 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
5 2BFC - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
6 2BFD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 2J9F - THV C16 H26 N4 O8 P2 S Cc1c(sc([n....
8 1X7W Kd = 60.9 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
9 2BFE - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
10 1X80 Kd = 89.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 2BEV - THY C17 H28 N4 O8 P2 S CC[C@H](C)....
12 1OLS Kd = 1.52 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
13 1X7Y Kd = 54.4 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
14 2BFF - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
15 2BEW - THW C19 H24 N4 O8 P2 S Cc1c(sc([n....
16 1OLU Kd = 39.3 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
17 2BEU - THV C16 H26 N4 O8 P2 S Cc1c(sc([n....
18 2BFB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
19 1X7X Kd = 52.6 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
20 1WCI - WWF C17 H29 N4 O8 P2 S Cc1c(sc([n....
21 1V1M Kd = 115 uM TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
22 1U5B Kd = 1.6 uM 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 : 1OLS; Ligand: TDP; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 1ols.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
1 3FSJ D7K 2.25
2 1WPQ 13P 2.29226
3 4JJJ CBI 2.33918
4 4JJJ CBK 2.33918
5 1YBH P22 2.75
6 4HA6 PXM 2.75591
7 1TL2 NDG 2.9661
8 5TSU CYS 3
9 2GCG DGY 3.0303
10 3ITJ CIT 3.5503
11 2HIM ASN 3.63128
12 5OPJ AHR 3.80117
13 6DEN TP9 4
14 6DEN G8A 4
15 6DEN FAD 4
16 1D8C GLV 4
17 1T9D P22 4.09357
18 5WKC TP9 4.09357
19 5WKC AUJ 4.09357
20 2VHL GLP 4.29293
21 3V8S 0HD 4.38596
22 3AI8 HNQ 4.5
23 5NM7 GLY 4.51128
24 3BY9 SIN 4.61538
25 2PTZ PAH 4.67836
26 5V8E CIT 4.85437
27 1OZH HE3 5
28 2NXW TPP 5
29 2X7J TPP 5
30 2Q28 TPP 5.25
31 4KGD FAD 5.55556
32 4KGD TDP 5.55556
33 5K8P 6R8 5.55556
34 1ZPD DPX 5.55556
35 2UZ1 TPP 5.75
36 3IAE D7K 5.75
37 1Q8O MAN MMA 5.95238
38 2GND MAN MMA 5.95238
39 2PHF MAN MAN 5.95238
40 2PHW MAN MAN 5.95238
41 1V5F TPP 6
42 1V5F FAD 6
43 1Q19 SSC 6
44 4M3P HCS 6.25
45 2WD7 VGD 6.34328
46 3AI7 TPP 6.75
47 1QPB TPP 6.75
48 2VBF TPP 6.75
49 1QPB PYM 6.75
50 2VK4 TPP 6.75
51 3AHC TPP 7
52 1TZJ A3B 7.39645
53 1T3D CYS 8.3045
54 4WBD CIT 9.5
55 3HWW AKG 9.64912
56 1Z6K OAA 11.6041
57 5EXE 5SR 11.7834
58 3A76 SPD 13.0682
59 3EYA TDP 13.25
60 1UPA TPP 14.5
61 2IHT TPP 14.5
62 2R5N RP5 15
63 2R5N R5P 15
64 2R5N TPP 15
65 1R9J TPP 15.75
66 4RJK TPP 16.3743
67 4RJK TDL 16.3743
68 4RJK PYR 16.3743
69 2WCV FUC 16.4286
70 5ND5 TPP 16.5
71 1ITZ TPP 16.5
72 3KP6 SAL 16.5563
73 2YIC TPP 16.6667
74 1TKB N1T 18
75 5XU2 F6R 18.5
76 5XU2 8EL 18.5
77 5XU2 TPP 18.5
78 1RP7 TZD 20
79 5B47 TPP 24.5
80 4KXV TDP DX5 24.8538
81 2O1S TDP 29.5322
Pocket No.: 2; Query (leader) PDB : 1OLS; 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: 1ols.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
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