Receptor
PDB id Resolution Class Description Source Keywords
4UA7 0.89 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 ULTRA HIGH RESOLUTION HYDHYDROLASE 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
3GK A:301;
B:302;
A:302;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
373.292 C16 H10 F3 N7 O c1cc(...
PO4 B:303;
A:303;
B:304;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UA7 0.89 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 ULTRA HIGH RESOLUTION HYDHYDROLASE 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 250 families.
1 4UA7 - 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 217 families.
1 4UA7 - 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 181 families.
1 4UA7 - 3GK C16 H10 F3 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3GK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3GK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UA7; Ligand: 3GK; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 4ua7.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EOB 5QQ 0.01963 0.43094 None
2 4JF5 FLC 0.0007604 0.45622 1.23457
3 3HUN ZZ7 0.0002659 0.48106 1.90114
4 5K1F IMP 0.0005973 0.43043 1.90114
5 5DTK 5F3 0.0001554 0.49223 2.28137
6 3OV6 MK0 0.02559 0.40639 3.04183
7 5IQD GNP 0.03726 0.4034 3.04183
8 5IQD RIO 0.03891 0.4034 3.04183
9 1PI5 SM2 0.0002255 0.52506 3.42205
10 4CNK FAD 0.0361 0.40699 3.42205
11 4YNU FAD 0.04805 0.40547 3.42205
12 4JBL MET 0.008462 0.41383 3.80228
13 4KQR VPP 0.00001124 0.55404 4.18251
14 1YQS BSA 0.0001791 0.51987 4.18251
15 2EFX NFA 0.001011 0.45041 4.56274
16 5TG5 JW8 0.0001565 0.50322 4.89796
17 4K91 SIN 0.0002456 0.48794 8.36502
18 2WGV CIT 0.00002613 0.54819 10.0806
19 2VGK REZ 0.0005097 0.41176 10.2662
20 5GM9 CBK 0.013 0.42136 15.0235
21 5TVM PUT 0.01053 0.41459 21.1765
Pocket No.: 2; Query (leader) PDB : 4UA7; Ligand: 3GK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ua7.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UA7; Ligand: 3GK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ua7.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4UA7; Ligand: 3GK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ua7.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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