Receptor
PDB id Resolution Class Description Source Keywords
1WCI 1.84 Å EC: 1.2.4.4 REACTIVITY MODULATION OF HUMAN BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE BY AN INTERNAL MOLECULAR SWITCH HOMO SAPIENS OXIDOREDUCTASE KETOACID DEHYDROGENASE BRANCHED-CHAIN MULTCOMPLEX ACYLATION OXIDATIVE DECARBOXYLATION MAPLE SYRUP DISEASE THIAMINE DIPHOSPHATE PHOSPHORYLATION CONFORMATIOSWITCH REACTIVITY FLAVOPROTEIN MAPLE SYRU URINE DISEASEMITOCHONDRION THIAMINE
Ref.: A VERSATILE CONFORMATIONAL SWITCH REGULATES REACTIV HUMAN BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE. STRUCTURE V. 14 287 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:504;
B:1343;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
GOL B:1344;
B:1345;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
K A:1402;
B:1346;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
MN A:1403;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
WWF A:1401;
 Valid;
 none;
 submit data
511.447 C17 H29 N4 O8 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 ACYL REACTION CATALYZED BY HUMAN BRANCHED-CHAIN ALPHA-KETOACID D EHYDROGENASE HOMO SAPIENS OXIDOREDUCTASE KETOACID DEHYDROGENASE BRANCHED-CHAIN MULTCOMPLEX ACYLATION OXIDATIVE DECARBOXYLATION MAPLE SYRUP DISEASE THIAMINE PHOSPHATE
Ref.: ROLES OF HIS291-ALPHA AND HIS146-BETA' IN THE REDUC ACYLATION REACTION CATALYZED BY HUMAN BRANCHED-CHAI ALPHA-KETOACID DEHYDROGENASE: REFINED PHOSPHORYLATI 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 3 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 3 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 (2D)
Ligand no: 1; Ligand: WWF; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 WWF 1 1
2 TDW 0.807229 0.96
3 TD6 0.758242 0.935897
4 TD9 0.741935 0.935897
5 TD8 0.741935 0.935897
6 THV 0.645161 0.973333
7 THY 0.631579 0.960526
8 HTL 0.630435 0.947368
9 8PA 0.628571 0.935065
10 AUJ 0.621053 0.911392
11 TDL 0.608247 0.888889
12 TDK 0.602041 0.911392
13 TOG 0.59596 0.935897
14 T6F 0.575472 0.9125
15 T5X 0.575472 0.9125
16 THW 0.574257 0.947368
17 D7K 0.546296 0.9
18 TPP 0.542553 0.933333
19 5SR 0.540816 0.909091
20 O2T 0.524272 0.9
21 S1T 0.520408 0.853333
22 R1T 0.520408 0.853333
23 TPW 0.510638 0.84
24 V4E 0.50505 0.933333
25 1U0 0.504951 0.833333
26 PYI 0.494845 0.828947
27 TDP 0.455446 0.92
28 8EO 0.445545 0.8625
29 TPU 0.438776 0.790123
30 TDP DX5 0.423729 0.8875
31 TPS 0.42268 0.893333
32 8EL 0.417476 0.839506
33 8FL 0.417476 0.839506
34 NDQ 0.413462 0.853659
35 2TP 0.413462 0.897436
36 TMV 0.413462 0.896104
37 TZD 0.411765 0.829268
38 1Y7 TDP 0.409836 0.8875
Similar Ligands (3D)
Ligand no: 1; Ligand: WWF; Similar ligands found: 6
No: Ligand Similarity coefficient
1 TDP COI 0.9742
2 TD7 0.9513
3 THD 0.9148
4 TDM 0.9036
5 8N9 0.8978
6 TDN 0.8599
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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