Fluorine in PDB 5y7z: Complex Structure of Cyclin G-Associated Kinase with Gefitinib

All present enzymatic activity of Complex Structure of Cyclin G-Associated Kinase with Gefitinib:
2.7.11.1;

The structure of Complex Structure of Cyclin G-Associated Kinase with Gefitinib, PDB code: 5y7z was solved by N.Ohbayashi, K.Murayama, M.Kato-Murayama, M.Shirouzu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.25 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.353, 85.513, 149.042, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 28.8

The structure of Complex Structure of Cyclin G-Associated Kinase with Gefitinib also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Complex Structure of Cyclin G-Associated Kinase with Gefitinib (pdb code 5y7z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Complex Structure of Cyclin G-Associated Kinase with Gefitinib, PDB code: 5y7z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Complex Structure of Cyclin G-Associated Kinase with Gefitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Structure of Cyclin G-Associated Kinase with Gefitinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:47.7 occ:1.00 FAB A:IRE401 0.0 47.7 1.0 CAW A:IRE401 1.3 40.8 1.0 CAD A:IRE401 2.3 41.4 1.0 CAX A:IRE401 2.4 44.3 1.0 CL A:IRE401 3.0 52.4 1.0 NZ A:LYS69 3.3 39.7 1.0 CAE A:IRE401 3.6 34.5 1.0 CAG A:IRE401 3.6 42.0 1.0 CD A:LYS69 3.7 33.8 1.0 CE A:LYS69 3.7 40.2 1.0 OE2 A:GLU85 3.8 48.2 1.0 OD2 A:ASP191 4.1 53.7 1.0 CA A:ASP191 4.2 40.9 1.0 CG A:ASP191 4.2 51.2 1.0 CAY A:IRE401 4.2 32.4 1.0 O A:CYS190 4.4 54.4 1.0 CD2 A:LEU121 4.4 45.5 1.0 CB A:ASP191 4.5 39.1 1.0 OD1 A:ASP191 4.5 51.3 1.0 C A:CYS190 4.7 44.9 1.0 N A:ASP191 4.7 41.4 1.0 CG A:LYS69 4.9 33.8 1.0 CB A:LYS69 4.9 30.4 1.0 CD A:GLU85 5.0 45.6 1.0

Fluorine binding site 2 out of 2 in the Complex Structure of Cyclin G-Associated Kinase with Gefitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex Structure of Cyclin G-Associated Kinase with Gefitinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:51.2 occ:1.00 FAB B:IRE401 0.0 51.2 1.0 CAW B:IRE401 1.3 38.3 1.0 CAD B:IRE401 2.3 36.2 1.0 CAX B:IRE401 2.4 44.2 1.0 CL B:IRE401 3.0 51.8 1.0 OD2 B:ASP191 3.5 50.2 1.0 OE2 B:GLU85 3.5 44.0 1.0 CD B:LYS69 3.5 33.2 1.0 NZ B:LYS69 3.6 52.8 1.0 CAE B:IRE401 3.6 37.8 1.0 CAG B:IRE401 3.6 42.7 1.0 CA B:ASP191 4.0 32.6 1.0 CE B:LYS69 4.0 49.3 1.0 CG B:ASP191 4.1 45.1 1.0 O B:CYS190 4.2 50.6 1.0 CAY B:IRE401 4.2 36.7 1.0 CB B:ASP191 4.3 28.2 1.0 CD2 B:LEU121 4.5 36.8 1.0 N B:ASP191 4.6 38.2 1.0 C B:CYS190 4.6 43.0 1.0 CD B:GLU85 4.7 41.1 1.0 CG B:LYS69 4.7 28.6 1.0 N B:PHE192 4.8 37.9 1.0 CB B:LYS69 4.9 31.9 1.0 C B:ASP191 5.0 35.5 1.0

N.Ohbayashi, K.Murayama, M.Kato-Murayama, M.Kukimoto-Niino, T.Uejima, T.Matsuda, N.Ohsawa, S.Yokoyoma, H.Nojima, M.Shirouzu. Structural Basis For the Inhibition of Cyclin G-Associated Kinase By Gefitinib. Chemistryopen V. 7 721 2018.
ISSN: ESSN 2191-1363
PubMed: 30214852
DOI: 10.1002/OPEN.201800177