Receptor
PDB id Resolution Class Description Source Keywords
3ITA 1.8 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 6 (PBP6) FRO IN ACYL-ENZYME COMPLEX WITH AMPICILLIN ESCHERICHIA COLI PPENICILLIN-BINDING PROTEIN BP6 DD-CARBOXYPEPTIDASE PEPTIAMPICILLIN ACYL-ENZYME COMPLEX CARBOXYPEPTIDASE CELL INNMEMBRANE CELL MEMBRANE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE MEMBRANE PEPTIDOGLYCAN SYNTHESIS PROTEASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN-BINDING PROTEIN 6 ESCHERICHIA COLI. J.AM.CHEM.SOC. V. 131 14345 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIC D:501;
 Valid;
 none;
 submit data
349.405 C16 H19 N3 O4 S CC1([...
AIX A:500;
 Invalid;
 none;
 submit data
351.421 C16 H21 N3 O4 S CC1([...
SO4 A:353;
B:353;
B:354;
C:353;
C:354;
C:355;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ITA 1.8 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 6 (PBP6) FRO IN ACYL-ENZYME COMPLEX WITH AMPICILLIN ESCHERICHIA COLI PPENICILLIN-BINDING PROTEIN BP6 DD-CARBOXYPEPTIDASE PEPTIAMPICILLIN ACYL-ENZYME COMPLEX CARBOXYPEPTIDASE CELL INNMEMBRANE CELL MEMBRANE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE MEMBRANE PEPTIDOGLYCAN SYNTHESIS PROTEASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN-BINDING PROTEIN 6 ESCHERICHIA COLI. J.AM.CHEM.SOC. V. 131 14345 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
2 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
2 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
2 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
3 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
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 : 3ITA; 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: 3ita.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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