Receptor
PDB id Resolution Class Description Source Keywords
4DE0 1.12 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 16 ESCHERICHIA COLI CTX-M HYDROLASE/HYDROLASE INHIBITOR MOLECULAR DOCKING FRAHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0JB A:300;
B:301;
Valid;
Valid;
none;
none;
Ki = 1.3 uM
305.294 C15 H11 N7 O c1cc(...
DMS B:302;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DE0 1.12 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 16 ESCHERICHIA COLI CTX-M HYDROLASE/HYDROLASE INHIBITOR MOLECULAR DOCKING FRAHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4DE0 Ki = 1.3 uM 0JB C15 H11 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 29 families.
1 4DE0 Ki = 1.3 uM 0JB C15 H11 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 15 families.
1 4DE0 Ki = 1.3 uM 0JB C15 H11 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0JB; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 0JB 1 1
2 F13 0.539474 0.829787
3 DN8 0.519481 0.829787
4 0J7 0.506024 0.886364
5 DN6 0.5 0.8125
6 DN3 0.47619 0.727273
7 0J6 0.471264 0.930233
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DE0; Ligand: 0JB; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4de0.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HUN ZZ7 0.0001556 0.489 1.90114
2 1UM0 FMN 0.02789 0.40184 2.28137
3 3UEC ALA ARG TPO LYS 0.01114 0.41753 3.42466
4 4K79 GAL A2G 0.008211 0.41191 4.09091
5 4KQR VPP 0.0000064 0.57419 4.18251
6 2EFX NFA 0.0007193 0.46315 4.56274
7 3I7V B4P 0.0281 0.41517 5.97015
8 3FMI KAP 0.01551 0.41022 6.3745
9 3IHB GLU 0.01034 0.41078 7.22433
10 4K91 SIN 0.0001859 0.49857 8.36502
11 2VGK REZ 0.0005733 0.47429 10.2662
12 3NOJ PYR 0.04083 0.40028 13.0252
13 5TVM PUT 0.01199 0.40717 21.1765
Pocket No.: 2; Query (leader) PDB : 4DE0; Ligand: 0JB; 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: 4de0.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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