Receptor
PDB id Resolution Class Description Source Keywords
4WZ8 2.23 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF HUMAN-YEAST CHIMERA ACETYL COA CARBOXYL DOMAIN BOUND TO COMPOUND 6 SACCHAROMYCES CEREVISIAE ACC ACETYL-COA LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: DECREASING THE RATE OF METABOLIC KETONE REDUCTION I DISCOVERY OF A CLINICAL ACETYL-COA CARBOXYLASE INHI THE TREATMENT OF DIABETES. J.MED.CHEM. V. 57 10512 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3W7 B:2301;
C:2301;
Valid;
Valid;
none;
none;
submit data
391.466 C22 H25 N5 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WZ8 2.23 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF HUMAN-YEAST CHIMERA ACETYL COA CARBOXYL DOMAIN BOUND TO COMPOUND 6 SACCHAROMYCES CEREVISIAE ACC ACETYL-COA LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: DECREASING THE RATE OF METABOLIC KETONE REDUCTION I DISCOVERY OF A CLINICAL ACETYL-COA CARBOXYLASE INHI THE TREATMENT OF DIABETES. J.MED.CHEM. V. 57 10512 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3K8X - B89 C17 H24 Cl N O4 CC/C(=NOC/....
2 3H0Q - B37 C32 H29 N3 O Cc1ccc2cc(....
3 1UYR - D1L C15 H12 Cl2 O4 C[C@H](C(=....
4 5CTB - 57J C24 H25 N3 O3 Cc1cc(cc2c....
5 5CTE - 57L C24 H34 N4 O3 Cc1cc(cc2c....
6 4WZ8 - 3W7 C22 H25 N5 O2 CC(C)n1c2c....
7 3TVU - B37 C32 H29 N3 O Cc1ccc2cc(....
8 3H0S - B38 C22 H21 N3 O3 Cc1ccc2c(c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3K8X - B89 C17 H24 Cl N O4 CC/C(=NOC/....
2 3H0Q - B37 C32 H29 N3 O Cc1ccc2cc(....
3 1UYR - D1L C15 H12 Cl2 O4 C[C@H](C(=....
4 5CTB - 57J C24 H25 N3 O3 Cc1cc(cc2c....
5 5CTE - 57L C24 H34 N4 O3 Cc1cc(cc2c....
6 4WZ8 - 3W7 C22 H25 N5 O2 CC(C)n1c2c....
7 3TVU - B37 C32 H29 N3 O Cc1ccc2cc(....
8 3H0S - B38 C22 H21 N3 O3 Cc1ccc2c(c....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 2X24 - X24 C30 H38 N4 O3 CC(C)(C)OC....
2 3K8X - B89 C17 H24 Cl N O4 CC/C(=NOC/....
3 3H0Q - B37 C32 H29 N3 O Cc1ccc2cc(....
4 1UYR - D1L C15 H12 Cl2 O4 C[C@H](C(=....
5 5CTB - 57J C24 H25 N3 O3 Cc1cc(cc2c....
6 5CTE - 57L C24 H34 N4 O3 Cc1cc(cc2c....
7 4WZ8 - 3W7 C22 H25 N5 O2 CC(C)n1c2c....
8 3TVU - B37 C32 H29 N3 O Cc1ccc2cc(....
9 3H0S - B38 C22 H21 N3 O3 Cc1ccc2c(c....
10 3TDC ic50 = 13 nM 0EU C27 H36 N4 O4 S CCNC(=O)Nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3W7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3W7 1 1
2 D6W 0.422414 0.753425
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WZ8; Ligand: 3W7; 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: 4wz8.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WZ8; Ligand: 3W7; 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: 4wz8.bio1) has 74 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback