Receptor
PDB id Resolution Class Description Source Keywords
2J9F 1.88 Å EC: 1.2.4.4 HUMAN BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE-DECARBOXYL HOMO SAPIENS OXIDOREDUCTASE FLAVOPROTEIN MITOCHONDRION THIAMINE PYROPHMAPLE SYRUP URINE DISEASE TRANSIT PEPTIDE PHOSPHORYLATIONMUTATION METAL-BINDING MULTI-ENZYME COMPLEX
Ref.: THE TWO ACTIVE SITES IN HUMAN BRANCHED-CHAIN ALPHA-ACID DEHYDROGENASE OPERATE INDEPENDENTLY WITHOUT AN OBLIGATORY ALTERNATING-SITE MECHANISM. J.BIOL.CHEM. V. 282 11904 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:1344;
D:1344;
D:1345;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
K A:1402;
B:1343;
C:1402;
D:1343;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
MN A:1401;
C:1401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
THV A:1403;
C:1403;
 Valid;
Valid;
 none;
none;
 submit data
496.412 C16 H26 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: THV; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 THV 1 1
2 THY 0.855422 0.96
3 TOG 0.706522 0.935065
4 THW 0.698925 0.972973
5 TDW 0.674157 0.986301
6 WWF 0.645161 0.973333
7 HTL 0.637363 0.972973
8 AUJ 0.62766 0.935065
9 TDL 0.614583 0.911392
10 TDK 0.608247 0.935065
11 TD6 0.59 0.935065
12 T6F 0.580952 0.911392
13 T5X 0.580952 0.911392
14 TD9 0.578431 0.935065
15 TD8 0.578431 0.935065
16 D7K 0.566038 0.923077
17 TPP 0.548387 0.958904
18 5SR 0.546392 0.933333
19 8PA 0.531532 0.96
20 O2T 0.529412 0.923077
21 V4E 0.510204 0.958904
22 S1T 0.494949 0.876712
23 R1T 0.494949 0.876712
24 PYI 0.484536 0.851351
25 TPW 0.484211 0.863014
26 1U0 0.466019 0.831169
27 TDP 0.46 0.945205
28 TPU 0.458333 0.810127
29 8EO 0.45 0.884615
30 NDQ 0.431373 0.875
31 TDP DX5 0.42735 0.886076
32 TPS 0.427083 0.917808
33 8EL 0.421569 0.860759
34 TMV 0.417476 0.92
35 2TP 0.417476 0.921053
36 TZD 0.415842 0.85
37 1Y7 TDP 0.413223 0.886076
38 8FL 0.407767 0.860759
Similar Ligands (3D)
Ligand no: 1; Ligand: THV; Similar ligands found: 7
No: Ligand Similarity coefficient
1 TDP COI 0.9613
2 THD 0.9427
3 TDM 0.9366
4 8N9 0.9290
5 TD7 0.9176
6 G8G 0.8760
7 TDN 0.8739
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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