Receptor
PDB id Resolution Class Description Source Keywords
2BEV 1.8 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
ALA TYR ARG C:299;
 Valid;
 none;
 submit data
394.476 n/a O=C(N...
CL A:1404;
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...
THY A:601;
 Valid;
 none;
 submit data
510.439 C17 H28 N4 O8 P2 S CC[C@...
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: ALA TYR ARG; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA TYR ARG 1 1
2 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.569892 0.94
3 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.514019 0.842105
4 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.495868 0.857143
5 ALA PTR ARG 0.494624 0.824561
6 ARG ILE PHE SER 0.484848 0.830189
7 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.475806 0.8
8 ARG ALA ARG 0.469136 0.77551
9 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.466667 0.676056
10 GLU VAL TYR GLU SER 0.463918 0.740741
11 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.463158 0.777778
12 SER SER ARG LYS GLU TYR TYR ALA 0.462264 0.872727
13 PHE ARG TYR LEU GLY 0.457944 0.857143
14 SER ASP TYR GLN ARG LEU 0.451923 0.888889
15 VAL ALA PHE ARG SER 0.45098 0.846154
16 ALA ARG THR GLU LEU TYR ARG SER LEU 0.449153 0.813559
17 ALA ARG M3L SER 0.445652 0.630769
18 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.445545 0.65625
19 GLY GLY LYS LYS LYS TYR ARG LEU 0.445455 0.857143
20 GLY GLY ARG LYS LYS TYR LYS LEU 0.445455 0.857143
21 GLY GLY LYS LYS ARG TYR LYS LEU 0.445455 0.857143
22 ALA ARG THR LYS GLN THR ALA ARG 0.444444 0.763636
23 ACE THR ARG GLU 0.444444 0.807692
24 GLY ALA ARG 0.444444 0.76
25 ASP ARG VAL TYR ILE HIS PRO PHE 0.443548 0.761905
26 CYS ALA ARG ALA TYR 0.440476 0.76
27 MET ARG THR GLY ASN ALA XSN 0.439024 0.698113
28 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.436364 0.842105
29 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.435484 0.813559
30 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.435294 0.76
31 ARG ARG ARG ARG ARG ARG ARG ARG 0.435294 0.76
32 ALA ARG THR LYS GLN THR ALA ARG LYS 0.435185 0.75
33 ARG GLY TYR LEU TYR GLN GLY LEU 0.434783 0.857143
34 GLY ASP GLU VAL LYS VAL PHE ARG 0.433333 0.767857
35 SER LEU ARG PHE LEU TYR GLU GLY 0.432203 0.8
36 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.430108 0.759259
37 GLU ALY ARG 0.427083 0.740741
38 VAL ARG MET 0.426966 0.690909
39 ACE ARG TYR ALA VAL VAL PRO ASP GLU 0.423729 0.774194
40 ALA PHE THR SER 0.422222 0.660377
41 PHQ LEU VAL ARG TYR 0.421053 0.827586
42 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.419643 0.688525
43 ALA ILE ARG SER 0.419355 0.773585
44 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.418803 0.75
45 ALA MET TYR LYS 0.418367 0.75
46 ALA GLU THR PHE TYR VAL ASP GLY 0.418182 0.655172
47 ARG GLY TYR VAL TYR GLN GLY LEU 0.416667 0.857143
48 LYS PHE LYS 0.41573 0.68
49 ACE ALA ARG THR LYS GLN 0.41 0.777778
50 ALA ARG 9AT 0.409639 0.807692
51 ALA GLN PHE SER ALA SER ALA SER ARG 0.409091 0.785714
52 PHE TYR ARG ALA LEU MET 0.408333 0.827586
53 GLU LEU ARG ARG LYS MET MET TYR MET 0.408333 0.8
54 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.406015 0.695652
55 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.401639 0.842105
56 ACE ALA ARG THR GLU VAL TYR NH2 0.4 0.872727
57 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.4 0.786885
58 ALA PHE THR 0.4 0.66
Ligand no: 2; Ligand: THY; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 THY 1 1
2 THV 0.855422 0.96
3 TOG 0.691489 0.923077
4 THW 0.684211 0.96
5 TDW 0.659341 0.972973
6 WWF 0.631579 0.960526
7 HTL 0.623656 0.96
8 AUJ 0.597938 0.923077
9 TDK 0.59596 0.923077
10 TDL 0.585859 0.9
11 TD6 0.578431 0.923077
12 D7K 0.570093 0.911392
13 TD8 0.567308 0.923077
14 TD9 0.567308 0.923077
15 T5X 0.541284 0.9
16 T6F 0.541284 0.9
17 TPP 0.536842 0.945946
18 5SR 0.535354 0.921053
19 8PA 0.522124 0.947368
20 O2T 0.504762 0.911392
21 V4E 0.5 0.945946
22 S1T 0.485149 0.864865
23 R1T 0.485149 0.864865
24 PYI 0.474747 0.84
25 TPW 0.474227 0.851351
26 1U0 0.457143 0.820513
27 TDP 0.45098 0.932432
28 8EO 0.441176 0.873418
29 TZD 0.435644 0.839506
30 TPU 0.434343 0.8
31 TPS 0.43299 0.905405
32 8FL 0.427184 0.85
33 8EL 0.427184 0.85
34 TMV 0.423077 0.907895
35 TDM 0.415094 0.897436
36 2TP 0.409524 0.909091
37 NDQ 0.409524 0.864198
38 TDN 0.40367 0.898734
39 THD 0.4 0.843373
40 8N9 0.4 0.843373
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA TYR ARG; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: THY; Similar ligands found: 2
No: Ligand Similarity coefficient
1 TDP COI 0.9717
2 TD7 0.9279
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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