Receptor
PDB id Resolution Class Description Source Keywords
6OOK 1.4 Å EC: 3.5.2.6 CTX-M-14 BETA LACTAMASE WITH COMPOUND 3 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
MZV B:301;
B:302;
A:302;
A:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 8.14 uM
410.352 C20 H13 F3 N6 O c1ccn...
PO4 B:303;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OOK 1.4 Å EC: 3.5.2.6 CTX-M-14 BETA LACTAMASE WITH COMPOUND 3 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 6OOK Kd = 8.14 uM MZV C20 H13 F3 N6 O c1ccnc(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 6OOK Kd = 8.14 uM MZV C20 H13 F3 N6 O c1ccnc(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 6OOK Kd = 8.14 uM MZV C20 H13 F3 N6 O c1ccnc(c1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MZV; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 MZV 1 1
2 R6Z 0.717949 0.978261
3 DN6 0.604938 0.956522
4 J1X 0.576087 0.918367
5 0J7 0.5 0.869565
6 F13 0.494118 0.893617
7 DN8 0.494118 0.854167
8 J8Y 0.468085 0.807018
9 DN3 0.44086 0.689655
10 0J6 0.4375 0.829787
11 0JB 0.431579 0.816327
Similar Ligands (3D)
Ligand no: 1; Ligand: MZV; Similar ligands found: 1
No: Ligand Similarity coefficient
1 3GK 0.8925
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OOK; Ligand: MZV; 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: 6ook.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6OOK; Ligand: MZV; 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: 6ook.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6OOK; Ligand: MZV; 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: 6ook.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6OOK; Ligand: MZV; 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: 6ook.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback