Receptor
PDB id Resolution Class Description Source Keywords
4DE3 1.44 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 4 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
DMS A:307;
B:306;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
DN8 A:301;
A:302;
A:303;
A:304;
A:305;
A:306;
B:301;
B:302;
B:303;
B:304;
B:305;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 3 uM
344.166 C14 H10 Br N5 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DE3 1.44 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 4 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 4DE3 Ki = 3 uM DN8 C14 H10 Br N5 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 4DE3 Ki = 3 uM DN8 C14 H10 Br N5 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 4DE3 Ki = 3 uM DN8 C14 H10 Br N5 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DN8; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DN8 1 1
2 F13 0.714286 0.954545
3 DN6 0.681818 0.891304
4 DN3 0.642857 0.696429
5 0J7 0.633803 0.886364
6 0J6 0.565789 0.886364
7 0JB 0.519481 0.829787
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4de3.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DE3; Ligand: DN8; 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: 4de3.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DE3; Ligand: DN8; 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: 4de3.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DE3; Ligand: DN8; 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: 4de3.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found: 16
This union binding pocket(no: 5) in the query (biounit: 4de3.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4USI ATP 0.004833 0.4264 None
2 3HUN ZZ7 0.0002516 0.48515 1.90114
3 5IQD RIO 0.025 0.4098 3.04183
4 5IQD GNP 0.02388 0.4098 3.04183
5 3ORK AGS 0.01514 0.4074 3.04183
6 3UEC ALA ARG TPO LYS 0.01243 0.4203 3.42466
7 4CNK FAD 0.03966 0.4041 3.80228
8 4K79 GAL A2G 0.01105 0.41046 4.09091
9 4KQR VPP 0.00002143 0.53332 4.18251
10 1YQS BSA 0.0002074 0.51054 4.18251
11 2EFX NFA 0.00167 0.43515 4.56274
12 3I7V B4P 0.03633 0.40226 5.97015
13 5EOB 5QQ 0.01841 0.42864 6.46388
14 5BUK FAD 0.03386 0.40934 7.98479
15 4K91 SIN 0.0002575 0.50289 8.36502
16 2VGK REZ 0.0002446 0.42907 10.2662
Pocket No.: 6; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4de3.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found: 1
This union binding pocket(no: 7) in the query (biounit: 4de3.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QM5 GLC GLC GLC PO4 SGC GLC 0.03128 0.40283 9.12547
Pocket No.: 8; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4de3.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4de3.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4de3.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4DE3; Ligand: DN8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4de3.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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