Receptor
PDB id Resolution Class Description Source Keywords
1NX9 2.2 Å EC: 3.1.1.43 ACETOBACTER TURBIDANS ALPHA-AMINO ACID ESTER HYDROLASE S205A COMPLEXED WITH AMPICILLIN ACETOBACTER PASTEURIANUS ALPHA/BETA HYDROLASE JELLYROLL HYDROLASE
Ref.: ACETOBACTER TURBIDANS {ALPHA}-AMINO ACID ESTER HYDR HOW A SINGLE MUTATION IMPROVES AN ANTIBIOTIC-PRODUC ENZYME. J.BIOL.CHEM. V. 281 5804 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIC A:5001;
B:5002;
C:5003;
D:5004;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
349.405 C16 H19 N3 O4 S CC1([...
GOL A:6002;
B:6004;
C:6006;
D:6008;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NX9 2.2 Å EC: 3.1.1.43 ACETOBACTER TURBIDANS ALPHA-AMINO ACID ESTER HYDROLASE S205A COMPLEXED WITH AMPICILLIN ACETOBACTER PASTEURIANUS ALPHA/BETA HYDROLASE JELLYROLL HYDROLASE
Ref.: ACETOBACTER TURBIDANS {ALPHA}-AMINO ACID ESTER HYDR HOW A SINGLE MUTATION IMPROVES AN ANTIBIOTIC-PRODUC ENZYME. J.BIOL.CHEM. V. 281 5804 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NX9 - AIC C16 H19 N3 O4 S CC1([C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NX9 - AIC C16 H19 N3 O4 S CC1([C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NX9 - AIC C16 H19 N3 O4 S CC1([C@@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AIC; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PN1 1 1
2 AIC 1 1
3 PNN 0.565789 0.898305
4 IP1 0.5 0.84127
5 ZZ7 0.439024 0.803571
6 AIX 0.428571 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: AIC; Similar ligands found: 5
No: Ligand Similarity coefficient
1 SOX 0.9497
2 0JM 0.9415
3 PNK 0.8892
4 3S3 0.8665
5 3BE 0.8556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NX9; Ligand: AIC; 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: 1nx9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NX9; Ligand: AIC; 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: 1nx9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NX9; Ligand: AIC; 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: 1nx9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NX9; Ligand: AIC; 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: 1nx9.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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