Receptor
PDB id Resolution Class Description Source Keywords
4UAA 0.86 Å EC: 7.-.-.- CTX-M-14 CLASS A BETA-LACTAMASE IN COMPLEX WITH A NON-COVALE INHIBITOR AT SUB-ANGSTROM RESOLUTION ESCHERICHIA COLI CTX-M-14 CLASS A BETA-LACTAMASE NON-COVALENT COMPLEX ULTRRESOLUTION HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: LIGAND-INDUCED PROTON TRANSFER AND LOW-BARRIER HYDR REVEALED BY X-RAY CRYSTALLOGRAPHY. J.AM.CHEM.SOC. V. 137 8086 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:303;
B:305;
B:304;
B:303;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
3GK A:302;
B:301;
A:301;
B:302;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
373.292 C16 H10 F3 N7 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UAA 0.86 Å EC: 7.-.-.- CTX-M-14 CLASS A BETA-LACTAMASE IN COMPLEX WITH A NON-COVALE INHIBITOR AT SUB-ANGSTROM RESOLUTION ESCHERICHIA COLI CTX-M-14 CLASS A BETA-LACTAMASE NON-COVALENT COMPLEX ULTRRESOLUTION HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: LIGAND-INDUCED PROTON TRANSFER AND LOW-BARRIER HYDR REVEALED BY X-RAY CRYSTALLOGRAPHY. J.AM.CHEM.SOC. V. 137 8086 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4UAA - 3GK C16 H10 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 271 families.
1 4UAA - 3GK C16 H10 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 223 families.
1 4UAA - 3GK C16 H10 F3 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3GK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3GK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3GK; Similar ligands found: 15
No: Ligand Similarity coefficient
1 DN6 0.9194
2 J1X 0.9193
3 R6Z 0.9133
4 0J7 0.9031
5 E91 0.8965
6 DN3 0.8957
7 MZV 0.8925
8 0JB 0.8884
9 V67 0.8781
10 8J4 0.8692
11 KYY 0.8688
12 5XV 0.8646
13 3XK 0.8622
14 0J6 0.8620
15 DN8 0.8564
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UAA; Ligand: 3GK; 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: 4uaa.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UAA; Ligand: 3GK; 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: 4uaa.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UAA; Ligand: 3GK; 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: 4uaa.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4UAA; Ligand: 3GK; 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: 4uaa.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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