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 48 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 41 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 23 families.
1 4DE2 Ki = 76 uM DN3 C17 H18 N6 O CN(C)Cc1cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DN3; Similar ligands found: 10
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 R6Z 0.506173 0.701754
8 0JB 0.47619 0.727273
9 J1X 0.445652 0.724138
10 MZV 0.44086 0.689655
Similar Ligands (3D)
Ligand no: 1; Ligand: DN3; Similar ligands found: 30
No: Ligand Similarity coefficient
1 7M3 0.9035
2 3GK 0.8957
3 762 0.8875
4 133 0.8874
5 950 0.8874
6 E7E 0.8862
7 972 0.8855
8 M94 0.8828
9 49J 0.8823
10 TUE 0.8815
11 132 0.8790
12 696 0.8777
13 CR3 0.8776
14 OVJ 0.8775
15 477 0.8760
16 780 0.8755
17 130 0.8733
18 991 0.8731
19 3XK 0.8719
20 655 0.8706
21 656 0.8704
22 3SE 0.8695
23 6M8 0.8662
24 5WD 0.8660
25 2SN 0.8654
26 785 0.8648
27 XEB 0.8605
28 FO5 0.8588
29 LS5 0.8577
30 MJP 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DE2; Ligand: DN3; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DE2; Ligand: DN3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4de2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DE2; Ligand: DN3; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DE2; Ligand: DN3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4de2.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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