Receptor
PDB id Resolution Class Description Source Keywords
2QFY 2.1 Å EC: 1.1.1.42 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVESIAE MITOCHONDRIAL DEPENDENT ISOCITRATE DEHYDROGENASE IN COMPLEX WITH A-KETOGL SACCHAROMYCES CEREVISIAE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: STRUCTURAL STUDIES OF SACCHAROMYCES CEREVESIAE MITO NADP-DEPENDENT ISOCITRATE DEHYDROGENASE IN DIFFEREN ENZYMATIC STATES REVEAL SUBSTANTIAL CONFORMATIONAL DURING THE CATALYTIC REACTION PROTEIN SCI. V. 17 1542 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:2001;
B:2002;
C:2003;
D:2004;
E:2005;
F:2006;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
146.098 C5 H6 O5 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QFY 2.1 Å EC: 1.1.1.42 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVESIAE MITOCHONDRIAL DEPENDENT ISOCITRATE DEHYDROGENASE IN COMPLEX WITH A-KETOGL SACCHAROMYCES CEREVISIAE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: STRUCTURAL STUDIES OF SACCHAROMYCES CEREVESIAE MITO NADP-DEPENDENT ISOCITRATE DEHYDROGENASE IN DIFFEREN ENZYMATIC STATES REVEAL SUBSTANTIAL CONFORMATIONAL DURING THE CATALYTIC REACTION PROTEIN SCI. V. 17 1542 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2QFY - AKG C5 H6 O5 C(CC(=O)O)....
2 2QFV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3INM - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5SUN ic50 = 0.59 uM 70Q C24 H22 N4 O4 S CN(C)S(=O)....
3 6BKX - ICT C6 H8 O7 C([C@@H]([....
4 5YZH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4L06 Kd = 0.12 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 4UMY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 6BL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 5DE1 ic50 = 46 nM 59D C28 H28 F N5 O3 C[C@@H]1CN....
9 6BL1 ic50 = 110 nM DWG C26 H24 N4 O C[C@H]1[C@....
10 5TQH ic50 = 0.02 uM 7J2 C23 H25 F N6 O2 Cc1cc(ccc1....
11 4UMX ic50 = 0.011 uM VVS C22 H30 N4 O CC(C)(C)CC....
12 6BKY ic50 = 270 nM K32 C7 H2 Br4 N2 O c12c(c(c(c....
13 6B0Z ic50 = 0.018 uM C81 C23 H22 F4 N6 O2 Cc1cc(ncc1....
14 6BKZ ic50 = 120 nM DWM C28 H28 F N5 O3 C[C@@H]1CN....
15 1T0L - ICT C6 H8 O7 C([C@@H]([....
16 4L03 Kd = 0.013 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 5SVF ic50 = 0.22 uM 70P C18 H22 N4 O2 C[C@@H](c1....
18 4KZO Kd = 0.043 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 6BL2 - ICT C6 H8 O7 C([C@@H]([....
20 2QFY - AKG C5 H6 O5 C(CC(=O)O)....
21 2QFV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 4HCX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
23 5SVN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 4JA8 - 1K9 C21 H18 F3 N3 O3 S2 c1cc(cc(c1....
25 6ADI ic50 = 31.7 nM 9UO C14 H13 Cl F6 N6 C[C@H](C(F....
26 1LWD - ICT C6 H8 O7 C([C@@H]([....
27 5I95 - AKG C5 H6 O5 C(CC(=O)O)....
28 5H3E - ICT C6 H8 O7 C([C@@H]([....
29 5I96 ic50 = 100 nM 69Q C19 H17 F6 N7 O CC(C)(CNc1....
30 5SVO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3INM - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5SUN ic50 = 0.59 uM 70Q C24 H22 N4 O4 S CN(C)S(=O)....
3 6BKX - ICT C6 H8 O7 C([C@@H]([....
4 5YZH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4L06 Kd = 0.12 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 4UMY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 6BL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 5DE1 ic50 = 46 nM 59D C28 H28 F N5 O3 C[C@@H]1CN....
9 6BL1 ic50 = 110 nM DWG C26 H24 N4 O C[C@H]1[C@....
10 5TQH ic50 = 0.02 uM 7J2 C23 H25 F N6 O2 Cc1cc(ccc1....
11 4UMX ic50 = 0.011 uM VVS C22 H30 N4 O CC(C)(C)CC....
12 6BKY ic50 = 270 nM K32 C7 H2 Br4 N2 O c12c(c(c(c....
13 6B0Z ic50 = 0.018 uM C81 C23 H22 F4 N6 O2 Cc1cc(ncc1....
14 6BKZ ic50 = 120 nM DWM C28 H28 F N5 O3 C[C@@H]1CN....
15 1T0L - ICT C6 H8 O7 C([C@@H]([....
16 4L03 Kd = 0.013 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 5SVF ic50 = 0.22 uM 70P C18 H22 N4 O2 C[C@@H](c1....
18 4KZO Kd = 0.043 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 6BL2 - ICT C6 H8 O7 C([C@@H]([....
20 2QFY - AKG C5 H6 O5 C(CC(=O)O)....
21 2QFV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 4HCX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
23 5SVN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 4JA8 - 1K9 C21 H18 F3 N3 O3 S2 c1cc(cc(c1....
25 6ADI ic50 = 31.7 nM 9UO C14 H13 Cl F6 N6 C[C@H](C(F....
26 1LWD - ICT C6 H8 O7 C([C@@H]([....
27 5I95 - AKG C5 H6 O5 C(CC(=O)O)....
28 5H3E - ICT C6 H8 O7 C([C@@H]([....
29 5I96 ic50 = 100 nM 69Q C19 H17 F6 N7 O CC(C)(CNc1....
30 5SVO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 2UXR - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QFY; Ligand: AKG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2qfy.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QFY; Ligand: AKG; 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: 2qfy.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QFY; Ligand: AKG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qfy.bio3) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QFY; Ligand: AKG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qfy.bio3) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2QFY; Ligand: AKG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2qfy.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2QFY; Ligand: AKG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2qfy.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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