Receptor
PDB id Resolution Class Description Source Keywords
1UYR 2.5 Å EC: 6.4.1.2 ACETYL-COA CARBOXYLASE CARBOXYLTRANSFERASE DOMAIN IN COMPLEX WITH INHIBITOR DICLOFOP SACCHAROMYCES CEREVISIAE CARBOXYLASE CARBOXYLTRANSFERASE HERBICIDE TRANSFERASE
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF THE CARBOXYLTRANSFERASE DOMAIN OF ACETYL-COENZYME-A CARBOXYLASE BY HALOXYFOP AND DICLOFOP PROC.NATL.ACAD.SCI.USA V. 101 5910 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D1L A:3219;
B:3219;
 Valid;
Valid;
 none;
none;
 submit data
327.159 C15 H12 Cl2 O4 C[C@H...
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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 223 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 = 5.4 nM 0EU C27 H36 N4 O4 S CCNC(=O)Nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: D1L; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 D1L 1 1
2 FTV 0.566038 0.888889
3 O0D 0.515625 0.75
4 RCF 0.507692 0.83871
5 FTJ 0.472222 0.609756
6 H1L 0.457143 0.675
Similar Ligands (3D)
Ligand no: 1; Ligand: D1L; Similar ligands found: 17
No: Ligand Similarity coefficient
1 PBF 0.9110
2 F5A 0.8922
3 1V6 0.8890
4 5YA 0.8883
5 T3 0.8842
6 QTK 0.8833
7 TCT 0.8807
8 PB2 0.8788
9 QTJ 0.8713
10 JPA 0.8702
11 HGK 0.8692
12 65W 0.8687
13 9HK 0.8659
14 GA6 0.8646
15 7ZO 0.8629
16 C5P 0.8623
17 TLT 0.8615
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
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