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Fluorine in PDB 4i24: Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib

Enzymatic activity of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib

All present enzymatic activity of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib:
2.7.10.1;

Protein crystallography data

The structure of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib, PDB code: 4i24 was solved by K.S.Gajiwala, J.Feng, R.Ferre, K.Ryan, O.Brodsky, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.55 / 1.80
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 35.848, 76.385, 77.961, 67.17, 80.53, 85.67
R / Rfree (%) 20.9 / 23.9

Other elements in 4i24:

The structure of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib (pdb code 4i24). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib, PDB code: 4i24:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4i24

Go back to Fluorine Binding Sites List in 4i24
Fluorine binding site 1 out of 2 in the Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9001

b:27.2
occ:1.00
F21 A:1C99001 0.0 27.2 1.0
C18 A:1C99001 1.3 25.6 1.0
C19 A:1C99001 2.4 24.7 1.0
C17 A:1C99001 2.4 28.3 1.0
CL A:1C99001 3.0 31.7 1.0
O A:HOH9258 3.2 44.8 1.0
SD A:MET790 3.5 27.6 1.0
CD A:LYS745 3.5 37.5 1.0
CB A:LYS745 3.6 33.3 1.0
CD1 A:LEU788 3.6 28.8 1.0
C16 A:1C99001 3.7 25.1 1.0
C20 A:1C99001 3.7 24.3 1.0
CB A:LEU788 3.9 26.4 1.0
CG A:LYS745 4.1 36.2 1.0
C15 A:1C99001 4.2 24.2 1.0
CG A:LEU788 4.4 27.5 1.0
OD1 A:ASP855 4.5 32.1 1.0
CG A:MET790 4.5 25.8 1.0
CD1 A:LEU858 4.5 42.1 1.0
CE A:LYS745 4.8 41.1 1.0
CA A:LYS745 4.9 33.2 1.0
CE A:MET790 5.0 24.1 1.0

Fluorine binding site 2 out of 2 in 4i24

Go back to Fluorine Binding Sites List in 4i24
Fluorine binding site 2 out of 2 in the Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F9001

b:23.6
occ:1.00
F21 B:1C99001 0.0 23.6 1.0
C18 B:1C99001 1.3 22.3 1.0
C19 B:1C99001 2.4 21.3 1.0
C17 B:1C99001 2.4 23.1 1.0
CL B:1C99001 3.0 27.4 1.0
O B:HOH9145 3.0 37.9 1.0
SD B:MET790 3.5 27.3 1.0
CD1 B:LEU788 3.5 23.8 1.0
CB B:LYS745 3.6 28.1 1.0
CD B:LYS745 3.7 33.0 1.0
C16 B:1C99001 3.7 22.7 1.0
C20 B:1C99001 3.7 23.3 1.0
CB B:LEU788 3.8 22.8 1.0
C15 B:1C99001 4.2 21.0 1.0
CG B:LYS745 4.2 28.9 1.0
CG B:LEU788 4.3 22.7 1.0
CD1 B:LEU858 4.5 38.3 1.0
CG B:MET790 4.5 22.9 1.0
OD2 B:ASP855 4.7 32.5 1.0
CE B:LYS745 4.9 35.1 1.0
CA B:LYS745 5.0 27.6 1.0
CE B:MET790 5.0 23.0 1.0

Reference:

K.S.Gajiwala, J.Feng, R.Ferre, K.Ryan, O.Brodsky, S.Weinrich, J.C.Kath, A.Stewart. Insights Into the Aberrant Activity of Mutant Egfr Kinase Domain and Drug Recognition. Structure V. 21 209 2013.
ISSN: ISSN 0969-2126
PubMed: 23273428
DOI: 10.1016/J.STR.2012.11.014
Page generated: Sun Dec 13 12:04:09 2020

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