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Fluorine in PDB 5fed: Egfr Kinase Domain in Complex with A Covalent Aminobenzimidazole Inhibitor.

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

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

Protein crystallography data

The structure of Egfr Kinase Domain in Complex with A Covalent Aminobenzimidazole Inhibitor., PDB code: 5fed 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) 59.43 / 2.65
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 145.584, 145.584, 145.584, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 21.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr Kinase Domain in Complex with A Covalent Aminobenzimidazole Inhibitor. (pdb code 5fed). 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 in Complex with A Covalent Aminobenzimidazole Inhibitor., PDB code: 5fed:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5fed

Go back to Fluorine Binding Sites List in 5fed
Fluorine binding site 1 out of 3 in the Egfr Kinase Domain 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 in Complex with A Covalent Aminobenzimidazole Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:0.1
occ:1.00
F18 A:5X41101 0.0 0.1 1.0
C17 A:5X41101 1.4 98.2 1.0
F20 A:5X41101 2.1 0.9 1.0
F19 A:5X41101 2.2 0.6 1.0
C16 A:5X41101 2.4 86.9 1.0
C15 A:5X41101 2.9 83.0 1.0
NZ A:LYS745 3.0 75.9 1.0
CD A:LYS745 3.3 69.9 1.0
C21 A:5X41101 3.6 78.2 1.0
CE A:LYS745 3.7 74.4 1.0
CG2 A:VAL726 4.1 68.2 1.0
CB A:LYS745 4.2 70.8 1.0
CG A:LYS745 4.2 71.4 1.0
C14 A:5X41101 4.3 78.3 1.0
C12 A:5X41101 4.7 73.1 1.0
O A:HOH1210 4.8 71.5 1.0
OG1 A:THR854 4.8 59.6 1.0

Fluorine binding site 2 out of 3 in 5fed

Go back to Fluorine Binding Sites List in 5fed
Fluorine binding site 2 out of 3 in the Egfr Kinase Domain 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 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
F19 A:5X41101 0.0 0.6 1.0
C17 A:5X41101 1.4 98.2 1.0
F20 A:5X41101 2.1 0.9 1.0
F18 A:5X41101 2.2 0.1 1.0
C16 A:5X41101 2.4 86.9 1.0
C21 A:5X41101 2.8 78.2 1.0
CG2 A:VAL726 3.3 68.2 1.0
C15 A:5X41101 3.7 83.0 1.0
C27 A:5X41101 3.9 84.7 1.0
C12 A:5X41101 4.2 73.1 1.0
C28 A:5X41101 4.2 81.2 1.0
CB A:VAL726 4.5 70.1 1.0
C25 A:5X41101 4.6 80.6 1.0
CG1 A:VAL726 4.6 68.3 1.0
CD A:LYS745 4.6 69.9 1.0
C26 A:5X41101 4.6 83.2 1.0
C14 A:5X41101 4.8 78.3 1.0
N10 A:5X41101 4.9 65.3 1.0
NZ A:LYS745 5.0 75.9 1.0
C13 A:5X41101 5.0 75.8 1.0

Fluorine binding site 3 out of 3 in 5fed

Go back to Fluorine Binding Sites List in 5fed
Fluorine binding site 3 out of 3 in the Egfr Kinase Domain 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 in Complex with A Covalent Aminobenzimidazole Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:0.9
occ:1.00
F20 A:5X41101 0.0 0.9 1.0
C17 A:5X41101 1.4 98.2 1.0
F18 A:5X41101 2.1 0.1 1.0
F19 A:5X41101 2.1 0.6 1.0
C16 A:5X41101 2.4 86.9 1.0
C15 A:5X41101 3.1 83.0 1.0
C21 A:5X41101 3.4 78.2 1.0
OG1 A:THR854 3.5 59.6 1.0
CG2 A:THR854 4.1 57.1 1.0
CD1 A:LEU844 4.3 52.1 1.0
NZ A:LYS745 4.3 75.9 1.0
C14 A:5X41101 4.4 78.3 1.0
CB A:THR854 4.4 56.4 1.0
O A:HOH1210 4.5 71.5 1.0
C12 A:5X41101 4.7 73.1 1.0
N A:ASP855 4.9 57.1 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: Thu Aug 1 09:23:11 2024

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