Receptor
PDB id Resolution Class Description Source Keywords
4DE2 1.4 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 12 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT HYDROLASE-HYDROLASE INHICOMPLEX
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 B:303;
B:304;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
DN3 A:301;
A:302;
B:301;
B:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 76 uM
322.364 C17 H18 N6 O CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DE2 1.4 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 12 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT HYDROLASE-HYDROLASE INHICOMPLEX
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 4DE2 Ki = 76 uM DN3 C17 H18 N6 O CN(C)Cc1cc....
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 4DE2 Ki = 76 uM DN3 C17 H18 N6 O CN(C)Cc1cc....
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 4DE2 Ki = 76 uM DN3 C17 H18 N6 O CN(C)Cc1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DN3; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DN3 1 1
2 F13 0.642857 0.696429
3 DN8 0.642857 0.696429
4 DN6 0.616438 0.684211
5 0J7 0.576923 0.735849
6 0J6 0.518072 0.735849
7 0JB 0.47619 0.727273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DE2; Ligand: DN3; 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: 4de2.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DE2; Ligand: DN3; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 4de2.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4USI ATP 0.005901 0.43129 None
2 3HUN ZZ7 0.0001901 0.48487 1.90114
3 5M3E APR 0.03228 0.40127 3.0303
4 5IQD RIO 0.04597 0.40312 3.04183
5 5IQD GNP 0.0441 0.40312 3.04183
6 3IES M24 0.04574 0.40127 3.04183
7 3UEC ALA ARG TPO LYS 0.001272 0.4654 3.42466
8 4CNK FAD 0.04926 0.40335 3.80228
9 4KQR VPP 0.00001016 0.56427 4.18251
10 1YQS BSA 0.0001276 0.53411 4.18251
11 2EFX NFA 0.001112 0.45402 4.56274
12 3I7V B4P 0.02893 0.41001 5.97015
13 3FMI KAP 0.01568 0.40999 6.3745
14 3IHB GLU 0.01245 0.40637 7.22433
15 4K91 SIN 0.0001661 0.49959 8.36502
16 1QM5 GLC GLC GLC PO4 SGC GLC 0.0261 0.41426 9.12547
17 2VGK REZ 0.0006544 0.41692 10.2662
18 3NOJ PYR 0.04039 0.40073 13.0252
19 5TVM PUT 0.008763 0.41696 21.1765
Pocket No.: 3; Query (leader) PDB : 4DE2; Ligand: DN3; 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: 4de2.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DE2; Ligand: DN3; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 4de2.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2A42 ATP 0.02153 0.40138 6.15385
2 4Y2H 49K 0.03874 0.40991 11.0266
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