Receptor
PDB id Resolution Class Description Source Keywords
4DDS 1.36 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 11 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0J7 A:301;
A:302;
A:303;
B:301;
B:302;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
Ki = 9.7 uM
343.342 C18 H13 N7 O c1cc(...
DMS B:303;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DDS 1.36 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 11 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 4DDS Ki = 9.7 uM 0J7 C18 H13 N7 O c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 4DDS Ki = 9.7 uM 0J7 C18 H13 N7 O c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4DDS Ki = 9.7 uM 0J7 C18 H13 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0J7; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 0J7 1 1
2 F13 0.633803 0.886364
3 DN8 0.633803 0.886364
4 DN6 0.630137 0.866667
5 DN3 0.576923 0.735849
6 0J6 0.511905 0.951219
7 0JB 0.506024 0.886364
8 V7V 0.415584 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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