Receptor
PDB id Resolution Class Description Source Keywords
6OOE 1.26 Å EC: 3.5.2.6 CTX-M-27 BETA LACTAMASE WITH COMPOUND 20 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
R6Z B:302;
A:302;
A:301;
B:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 0.292 uM
401.306 C16 H10 F3 N9 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OOE 1.26 Å EC: 3.5.2.6 CTX-M-27 BETA LACTAMASE WITH COMPOUND 20 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 6OOE Kd = 0.292 uM R6Z C16 H10 F3 N9 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 6OOE Kd = 0.292 uM R6Z C16 H10 F3 N9 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 6OOE Kd = 0.292 uM R6Z C16 H10 F3 N9 O c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: R6Z; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 R6Z 1 1
2 MZV 0.717949 0.978261
3 DN6 0.685714 0.977778
4 J1X 0.641975 0.9375
5 F13 0.575342 0.913043
6 DN8 0.575342 0.87234
7 0J7 0.518519 0.847826
8 J8Y 0.518072 0.789474
9 DN3 0.506173 0.701754
10 0J6 0.5 0.847826
11 0JB 0.47619 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: R6Z; Similar ligands found: 1
No: Ligand Similarity coefficient
1 3GK 0.9133
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OOE; Ligand: R6Z; 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: 6ooe.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6OOE; Ligand: R6Z; 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: 6ooe.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6OOE; Ligand: R6Z; 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: 6ooe.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6OOE; Ligand: R6Z; 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: 6ooe.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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