Receptor
PDB id Resolution Class Description Source Keywords
2BFC 1.64 Å EC: 1.2.4.4 REACTIVITY MODULATION OF HUMAN BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE BY AN INTERNAL MOLECULAR SWITCH HOMO SAPIENS OXIDOREDUCTASE OXIDATIVE DECARBOXYLATION MAPLE SYRUP URINETHIAMINE DIPHOSPHATE PHOSPHORYLATION CONFORMATIONAL SWITC
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
GOL B: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...
TZD A:601;
Valid;
none;
submit data
440.306 C12 H18 N4 O8 P2 S Cc1nc...
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: TZD; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 TZD 1 1
2 TDM 0.716049 0.910256
3 TDN 0.690476 0.8875
4 THD 0.682353 0.855422
5 8N9 0.682353 0.855422
6 TD7 0.644444 0.888889
7 8FL 0.638554 0.986667
8 8EL 0.638554 0.910256
9 QSP 0.53 0.86747
10 ZP1 0.490566 0.857143
11 8EF 0.48913 0.85
12 TPU 0.47191 0.768293
13 TPW 0.466667 0.815789
14 PYI 0.451613 0.782051
15 TPP 0.451613 0.883117
16 THY 0.435644 0.839506
17 S1T 0.43299 0.805195
18 R1T 0.43299 0.805195
19 1TP 0.431373 0.841463
20 G8G 0.430108 0.894737
21 HTL 0.428571 0.873418
22 TDW 0.428571 0.860759
23 1U0 0.42 0.765432
24 8EO 0.416667 0.839506
25 THV 0.415842 0.85
26 MP5 0.413333 0.631579
27 AUJ 0.411765 0.819277
28 WWF 0.411765 0.829268
29 TOG 0.409524 0.841463
30 V4E 0.40404 0.883117
31 TDL 0.403846 0.821429
32 TDK 0.4 0.819277
Similar Ligands (3D)
Ligand no: 1; Ligand: TZD; Similar ligands found: 9
No: Ligand Similarity coefficient
1 TDP 0.9840
2 5SR 0.9410
3 TP9 0.9373
4 DPX 0.9351
5 HTD 0.9102
6 2TP 0.8941
7 N1T 0.8836
8 HE3 0.8775
9 TDP COI 0.8728
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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