Receptor
PDB id Resolution Class Description Source Keywords
1W96 1.8 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE DOMAIN OF ACETYL- COENZYME A CARBOXYLASE FROM SACCHAROMYCES CEREVISIAE IN C OMPLEX WITH SORAPHEN A SACCHAROMYCES CEREVISIAE LIGASE OBESITY DIABETES FATTY ACID METABOLISM STRUCTURE-BASED DRUG DESIGN ALLOSTERIC INHIBITION POLYKETIDE
Ref.: A MECHANISM FOR THE POTENT INHIBITION OF EUKARYOTIC ACETYL-COENZYME A CARBOXYLASE BY SORAPHEN A, A MACROCYCLIC POLYKETIDE NATURAL PRODUCT MOL.CELL V. 16 881 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S1A A:1567;
B:1567;
C:1550;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 3.9 nM
520.655 C29 H44 O8 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W96 1.8 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE DOMAIN OF ACETYL- COENZYME A CARBOXYLASE FROM SACCHAROMYCES CEREVISIAE IN C OMPLEX WITH SORAPHEN A SACCHAROMYCES CEREVISIAE LIGASE OBESITY DIABETES FATTY ACID METABOLISM STRUCTURE-BASED DRUG DESIGN ALLOSTERIC INHIBITION POLYKETIDE
Ref.: A MECHANISM FOR THE POTENT INHIBITION OF EUKARYOTIC ACETYL-COENZYME A CARBOXYLASE BY SORAPHEN A, A MACROCYCLIC POLYKETIDE NATURAL PRODUCT MOL.CELL V. 16 881 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1W96 Kd = 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W96 Kd = 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3JRX Kd ~ 1 nM S1A C29 H44 O8 C[C@H]1C=C....
2 1W96 Kd = 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: S1A; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S1A 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: S1A; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W96; Ligand: S1A; 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: 1w96.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1W96; Ligand: S1A; 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: 1w96.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1W96; Ligand: S1A; 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: 1w96.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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