Receptor
PDB id Resolution Class Description Source Keywords
4DE1 1.26 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 18 ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT HYDROLASHYDROLASE 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
0J6 A:301;
B:301;
B:303;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 1.1 uM
305.294 C15 H11 N7 O c1cc(...
DMS A:302;
B:302;
Invalid;
Invalid;
none;
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
4DE1 1.26 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 18 ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT HYDROLASHYDROLASE 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 4DE1 Ki = 1.1 uM 0J6 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 4DE1 Ki = 1.1 uM 0J6 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 4DE1 Ki = 1.1 uM 0J6 C15 H11 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0J6; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 0J6 1 1
2 F13 0.565789 0.886364
3 DN8 0.565789 0.886364
4 DN6 0.564103 0.866667
5 DN3 0.518072 0.735849
6 0J7 0.511905 0.951219
7 0JB 0.471264 0.930233
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DE1; Ligand: 0J6; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 4de1.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HUN ZZ7 0.0002129 0.48865 1.90114
2 4P5Z Q7M 0.03862 0.40016 2.28137
3 5UAO FAD 0.04051 0.40276 3.42205
4 3UEC ALA ARG TPO LYS 0.01204 0.42123 3.42466
5 1I0B PEL 0.01501 0.41213 3.80228
6 4JBL MET 0.01084 0.41088 3.80228
7 4CNK FAD 0.0442 0.40164 3.80228
8 4K79 GAL A2G 0.01154 0.40951 4.09091
9 4KQR VPP 0.00001647 0.53869 4.18251
10 1YQS BSA 0.0001783 0.51382 4.18251
11 2EFX NFA 0.0009568 0.44624 4.56274
12 3I7V B4P 0.03423 0.40969 5.97015
13 5EOB 5QQ 0.01842 0.42863 6.46388
14 3IHB GLU 0.01273 0.41117 7.22433
15 5BUK FAD 0.03336 0.41049 7.98479
16 4K91 SIN 0.0002183 0.49678 8.36502
17 2VGK REZ 0.0005628 0.40133 10.2662
18 2IMG MLT 0.008006 0.41859 11.2583
19 3NOJ PYR 0.04647 0.40211 13.0252
20 5TVM PUT 0.01526 0.40608 21.1765
Pocket No.: 2; Query (leader) PDB : 4DE1; Ligand: 0J6; 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: 4de1.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DE1; Ligand: 0J6; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 4de1.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4USI ATP 0.006789 0.41936 None
2 3BC1 GNP 0.02125 0.40024 None
3 5IQD GNP 0.03446 0.40171 3.04183
4 5IQD RIO 0.03602 0.40171 3.04183
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