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Fluorine in PDB 5fee: Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.

Enzymatic activity of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.

All present enzymatic activity of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.:
2.7.10.1;

Protein crystallography data

The structure of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor., PDB code: 5fee was solved by M.Didonato, G.Spraggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.24 / 2.70
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 145.097, 145.097, 145.097, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 22.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor. (pdb code 5fee). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor., PDB code: 5fee:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5fee

Go back to Fluorine Binding Sites List in 5fee
Fluorine binding site 1 out of 3 in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:88.6
occ:1.00
F18 A:5X41101 0.0 88.6 1.0
C17 A:5X41101 1.3 94.8 1.0
F19 A:5X41101 2.1 0.5 1.0
F20 A:5X41101 2.1 0.6 1.0
C16 A:5X41101 2.4 87.2 1.0
C21 A:5X41101 3.2 77.7 1.0
CD A:LYS745 3.2 75.1 1.0
C15 A:5X41101 3.3 82.6 1.0
CG2 A:VAL726 3.6 61.5 1.0
NZ A:LYS745 3.8 94.6 1.0
CE A:LYS745 4.1 83.0 1.0
CG A:LYS745 4.3 70.6 1.0
CB A:LYS745 4.3 73.1 1.0
C12 A:5X41101 4.4 75.0 1.0
CE A:MET790 4.4 75.3 1.0
C14 A:5X41101 4.5 78.5 1.0
CG1 A:VAL726 4.5 66.4 1.0
CB A:VAL726 4.7 69.4 1.0
SD A:MET790 4.7 76.8 1.0
C27 A:5X41101 4.9 93.4 1.0
C13 A:5X41101 4.9 76.9 1.0

Fluorine binding site 2 out of 3 in 5fee

Go back to Fluorine Binding Sites List in 5fee
Fluorine binding site 2 out of 3 in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:0.5
occ:1.00
F19 A:5X41101 0.0 0.5 1.0
C17 A:5X41101 1.3 94.8 1.0
F18 A:5X41101 2.1 88.6 1.0
F20 A:5X41101 2.1 0.6 1.0
C16 A:5X41101 2.3 87.2 1.0
C21 A:5X41101 2.8 77.7 1.0
C15 A:5X41101 3.5 82.6 1.0
C27 A:5X41101 3.8 93.4 1.0
C12 A:5X41101 4.1 75.0 1.0
C28 A:5X41101 4.4 98.1 1.0
CD1 A:LEU844 4.4 55.3 1.0
CG2 A:VAL726 4.5 61.5 1.0
C14 A:5X41101 4.6 78.5 1.0
OG1 A:THR854 4.8 87.8 1.0
C13 A:5X41101 4.9 76.9 1.0
CG2 A:THR854 4.9 72.1 1.0
C26 A:5X41101 4.9 77.9 1.0
N10 A:5X41101 4.9 60.4 1.0

Fluorine binding site 3 out of 3 in 5fee

Go back to Fluorine Binding Sites List in 5fee
Fluorine binding site 3 out of 3 in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:0.6
occ:1.00
F20 A:5X41101 0.0 0.6 1.0
C17 A:5X41101 1.4 94.8 1.0
F19 A:5X41101 2.1 0.5 1.0
F18 A:5X41101 2.1 88.6 1.0
C16 A:5X41101 2.5 87.2 1.0
C15 A:5X41101 2.8 82.6 1.0
OG1 A:THR854 3.5 87.8 1.0
C21 A:5X41101 3.7 77.7 1.0
NZ A:LYS745 3.8 94.6 1.0
C14 A:5X41101 4.2 78.5 1.0
N A:ASP855 4.5 92.9 1.0
CG2 A:THR854 4.5 72.1 1.0
CD A:LYS745 4.6 75.1 1.0
SD A:MET790 4.6 76.8 1.0
CB A:ASP855 4.6 0.4 1.0
CB A:THR854 4.6 76.7 1.0
CA A:ASP855 4.6 0.0 1.0
CE A:LYS745 4.8 83.0 1.0
CD1 A:LEU844 4.8 55.3 1.0
C12 A:5X41101 4.8 75.0 1.0

Reference:

G.Lelais, R.Epple, T.H.Marsilje, Y.O.Long, M.Mcneill, B.Chen, W.Lu, J.Anumolu, S.Badiger, B.Bursulaya, M.Didonato, R.Fong, J.Juarez, J.Li, M.Manuia, D.E.Mason, P.Gordon, T.Groessl, K.Johnson, Y.Jia, S.Kasibhatla, C.Li, J.Isbell, G.Spraggon, S.Bender, P.Y.Michellys. Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(Dimethylamino) But-2-Enoyl]Azepan-3-Yl)-1H-Benzo[D]Imidazol-2-Yl) -2-Methylisonicotinamide (EGF816), A Novel, Potent, and Wt Sparing Covalent Inhibitor of Oncogenic (L858R, EX19DEL) and Resistant (T790M) Egfr Mutants For the Treatment of Egfr Mutant Non-Small-Cell Lung Cancers. J.Med.Chem. V. 59 6671 2016.
ISSN: ISSN 0022-2623
PubMed: 27433829
DOI: 10.1021/ACS.JMEDCHEM.5B01985
Page generated: Tue Jul 15 03:30:51 2025

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