Receptor
PDB id Resolution Class Description Source Keywords
3HUN 2 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN BINDING PROTEIN 4 FROM STAPH AUREUS COL IN COMPLEX WITH AMPICILLIN STAPHYLOCOCCUS AUREUS PENICILLIN BINDING PROTEIN 4 AMPICILLIN BETA-LACTAMASE SED-ALA D-ALA-CARBOXYPEPTIDASE ANTIBIOTICS HYDROLASE-ANTIBCOMPLEX
Ref.: MOLECULAR BASIS FOR THE ROLE OF STAPHYLOCOCCUS AURE PENICILLIN BINDING PROTEIN 4 IN ANTIMICROBIAL RESIS J.BACTERIOL. 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZZ7 A:501;
B:501;
 Valid;
Valid;
 none;
none;
 submit data
367.42 C16 H21 N3 O5 S CC1([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HUN 2 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN BINDING PROTEIN 4 FROM STAPH AUREUS COL IN COMPLEX WITH AMPICILLIN STAPHYLOCOCCUS AUREUS PENICILLIN BINDING PROTEIN 4 AMPICILLIN BETA-LACTAMASE SED-ALA D-ALA-CARBOXYPEPTIDASE ANTIBIOTICS HYDROLASE-ANTIBCOMPLEX
Ref.: MOLECULAR BASIS FOR THE ROLE OF STAPHYLOCOCCUS AURE PENICILLIN BINDING PROTEIN 4 IN ANTIMICROBIAL RESIS J.BACTERIOL. 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 3HUM - CEW C14 H19 N5 O5 S2 CC1=C(N[C@....
2 3HUN - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
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 3HUM - CEW C14 H19 N5 O5 S2 CC1=C(N[C@....
2 3HUN - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3HUM - CEW C14 H19 N5 O5 S2 CC1=C(N[C@....
2 3HUN - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZZ7; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ZZ7 1 1
2 AIX 0.633803 0.978261
3 PNK 0.569444 0.9
4 VPP 0.533333 0.642857
5 0RM 0.5 0.849057
6 0WO 0.482353 0.775862
7 AXL 0.481013 0.918367
8 AIC 0.439024 0.803571
9 PN1 0.439024 0.803571
10 JSE 0.416667 0.656716
11 JSC 0.416667 0.656716
Similar Ligands (3D)
Ligand no: 1; Ligand: ZZ7; Similar ligands found: 2
No: Ligand Similarity coefficient
1 3S3 0.9879
2 0JM 0.8621
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HUN; Ligand: ZZ7; 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: 3hun.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HUN; Ligand: ZZ7; 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: 3hun.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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