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 48 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 41 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 23 families.
1 4DE1 Ki = 1.1 uM 0J6 C15 H11 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0J6; Similar ligands found: 11
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 R6Z 0.5 0.847826
8 0JB 0.471264 0.930233
9 J1X 0.457447 0.795918
10 MZV 0.4375 0.829787
11 J8Y 0.428571 0.672414
Similar Ligands (3D)
Ligand no: 1; Ligand: 0J6; Similar ligands found: 93
No: Ligand Similarity coefficient
1 49J 0.9321
2 785 0.9226
3 7M3 0.9217
4 CR3 0.9191
5 656 0.9143
6 ZQC 0.9098
7 20Y 0.9098
8 LI3 0.9096
9 TUE 0.9091
10 655 0.9061
11 A1H 0.9059
12 BAK 0.9046
13 XEB 0.9039
14 2SN 0.9031
15 E7E 0.9015
16 L43 0.9015
17 133 0.9009
18 950 0.9006
19 6M8 0.9000
20 KK7 0.8981
21 3XK 0.8976
22 QYD 0.8964
23 991 0.8949
24 8J1 0.8946
25 41O 0.8931
26 7SB 0.8926
27 M85 0.8926
28 68W 0.8920
29 9M9 0.8920
30 BAI 0.8915
31 P4O 0.8913
32 696 0.8911
33 132 0.8911
34 5Y5 0.8906
35 D6X 0.8904
36 762 0.8899
37 8EV 0.8886
38 6EC 0.8885
39 0BY 0.8877
40 88W 0.8871
41 HHW 0.8870
42 16L 0.8866
43 972 0.8858
44 JV8 0.8858
45 FDZ 0.8857
46 8J4 0.8850
47 780 0.8847
48 678 0.8837
49 0BX 0.8836
50 LLX 0.8836
51 R3S 0.8826
52 F33 0.8821
53 2WF 0.8821
54 55H 0.8819
55 5M6 0.8816
56 OT4 0.8815
57 J2Q 0.8807
58 C9J 0.8789
59 M94 0.8782
60 130 0.8768
61 4UJ 0.8755
62 S38 0.8752
63 BRN 0.8734
64 477 0.8731
65 4F7 0.8721
66 2ZT 0.8721
67 GQW 0.8712
68 AU6 0.8708
69 GBJ 0.8707
70 H65 0.8703
71 2V6 0.8702
72 E0L 0.8700
73 41N 0.8687
74 82E 0.8682
75 CKR 0.8680
76 HCC 0.8680
77 S16 0.8671
78 UDY 0.8669
79 0VN 0.8663
80 68Q 0.8663
81 0RA 0.8657
82 GKW 0.8638
83 M7K 0.8621
84 3GK 0.8620
85 KC8 0.8620
86 OFI 0.8614
87 N5B 0.8609
88 6SR 0.8589
89 LND 0.8578
90 O4G 0.8572
91 16V 0.8563
92 II2 0.8540
93 0UC 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DE1; Ligand: 0J6; 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: 4de1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DE1; Ligand: 0J6; 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: 4de1.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DE1; Ligand: 0J6; 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: 4de1.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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