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 48 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 41 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 23 families.
1 4DE0 Ki = 1.3 uM 0JB C15 H11 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0JB; Similar ligands found: 11
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 R6Z 0.47619 0.833333
7 DN3 0.47619 0.727273
8 0J6 0.471264 0.930233
9 J8Y 0.438202 0.724138
10 MZV 0.431579 0.816327
11 J1X 0.421053 0.784314
Similar Ligands (3D)
Ligand no: 1; Ligand: 0JB; Similar ligands found: 48
No: Ligand Similarity coefficient
1 7CE 0.9099
2 GQW 0.9064
3 6FX 0.9036
4 43H 0.8945
5 KK7 0.8929
6 16L 0.8929
7 3GK 0.8884
8 UV4 0.8866
9 M1W 0.8842
10 Q92 0.8823
11 MT6 0.8807
12 GQZ 0.8804
13 RQ4 0.8786
14 IYX 0.8781
15 2WF 0.8777
16 TVC 0.8777
17 3Q1 0.8772
18 A1H 0.8772
19 956 0.8771
20 B06 0.8771
21 3XL 0.8767
22 9FK 0.8761
23 3Q2 0.8759
24 ZX7 0.8756
25 0X5 0.8750
26 103 0.8738
27 DGP 0.8727
28 A6V 0.8714
29 FZ9 0.8706
30 0XH 0.8673
31 GVJ 0.8670
32 499 0.8666
33 J90 0.8665
34 0RA 0.8665
35 581 0.8652
36 3XK 0.8645
37 M03 0.8643
38 61Y 0.8631
39 C94 0.8624
40 8QB 0.8616
41 8V7 0.8608
42 0HV 0.8583
43 BUN 0.8583
44 DG 0.8583
45 M05 0.8557
46 MLS 0.8556
47 80R 0.8549
48 L8I 0.8548
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DE0; Ligand: 0JB; 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: 4de0.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DE0; Ligand: 0JB; 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: 4de0.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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