Receptor
PDB id Resolution Class Description Source Keywords
4GCP 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E. COLI OMPF PORIN IN COMPLEX WITH AMPI ESCHERICHIA COLI BETA-BARREL PROTEIN-DRUG COMPLEX TRIMER NON-SPECIFIC CHANAMPICILLIN BINDING OUTER MEMBRANE MEMBRANE PROTEIN-ANTIBICOMPLEX
Ref.: THE BINDING OF ANTIBIOTICS IN OMPF PORIN. STRUCTURE V. 21 76 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIC A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
349.405 C16 H19 N3 O4 S CC1([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GCS 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E. COLI OMPF PORIN IN COMPLEX WITH ERTA ESCHERICHIA COLI BETA-BARREL PROTEIN-DRUG COMPLEX TRIMER NON-SPECIFIC CHANERTAPENEM BINDING OUTER MEMBRANE MEMBRANE PROTEIN-ANTIBIOCOMPLEX
Ref.: THE BINDING OF ANTIBIOTICS IN OMPF PORIN. STRUCTURE V. 21 76 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4GCS - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
2 4GCQ - 0JM C17 H20 N2 O6 S CC1([C@@H]....
3 4GCP - AIC C16 H19 N3 O4 S CC1([C@@H]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4GCS - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
2 4GCQ - 0JM C17 H20 N2 O6 S CC1([C@@H]....
3 4GCP - AIC C16 H19 N3 O4 S CC1([C@@H]....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4GCS - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
2 4GCQ - 0JM C17 H20 N2 O6 S CC1([C@@H]....
3 4GCP - 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 : 4GCS; Ligand: 1RG; 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: 4gcs.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GCS; Ligand: 1RG; 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: 4gcs.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4GCS; Ligand: 1RG; 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: 4gcs.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4GCS; Ligand: 1RG; 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: 4gcs.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4GCS; Ligand: 1RG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4gcs.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4GCS; Ligand: 1RG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4gcs.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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