Receptor
PDB id Resolution Class Description Source Keywords
6OOJ 1.4 Å EC: 3.5.2.6 CTX-M-14 BETA LACTAMASE WITH COMPOUND 14 ESCHERICHIA COLI BETA-LACTAMASE ESBL NON COVALENT COMPLEX HYDROLASE HYDROINHIBITOR COMPLEX
Ref.: AN EMPIRICAL STUDY OF AMIDE-HETEROARENE PI-STACKING INTERACTIONS USING REVERSIBLE INHIBITORS OF A BACTE SERINE HYDROLASE. ORG CHEM FRONT V. 6 1749 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
J1X A:302;
B:302;
A:301;
B:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
Atoms found MORE than expected: % Diff = 2;
 Kd = 19.4 uM
399.329 C18 H12 F3 N7 O c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OOJ 1.4 Å EC: 3.5.2.6 CTX-M-14 BETA LACTAMASE WITH COMPOUND 14 ESCHERICHIA COLI BETA-LACTAMASE ESBL NON COVALENT COMPLEX HYDROLASE HYDROINHIBITOR COMPLEX
Ref.: AN EMPIRICAL STUDY OF AMIDE-HETEROARENE PI-STACKING INTERACTIONS USING REVERSIBLE INHIBITORS OF A BACTE SERINE HYDROLASE. ORG CHEM FRONT V. 6 1749 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 6OOJ Kd = 19.4 uM J1X C18 H12 F3 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 41 families.
1 6OOJ Kd = 19.4 uM J1X C18 H12 F3 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 23 families.
1 6OOJ Kd = 19.4 uM J1X C18 H12 F3 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J1X; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 J1X 1 1
2 R6Z 0.641975 0.9375
3 DN6 0.592593 0.916667
4 MZV 0.576087 0.918367
5 DN8 0.518072 0.82
6 F13 0.5 0.857143
7 J8Y 0.473118 0.75
8 0J6 0.457447 0.795918
9 0J7 0.456522 0.795918
10 DN3 0.445652 0.724138
11 0JB 0.421053 0.784314
Similar Ligands (3D)
Ligand no: 1; Ligand: J1X; Similar ligands found: 1
No: Ligand Similarity coefficient
1 3GK 0.9193
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OOJ; Ligand: J1X; 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: 6ooj.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6OOJ; Ligand: J1X; 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: 6ooj.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6OOJ; Ligand: J1X; 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: 6ooj.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6OOJ; Ligand: J1X; 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: 6ooj.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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