Fluorine in PDB 5y80: 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: 5y80 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)	44.92 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.331, 73.870, 95.311, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 28.2

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 5y80). 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: 5y80:
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:54.4 occ:1.00 FAB A:IRE401 0.0 54.4 1.0 CAW A:IRE401 1.3 42.5 1.0 CAD A:IRE401 2.3 33.3 1.0 CAX A:IRE401 2.4 42.1 1.0 O A:HOH517 2.9 36.7 1.0 CL A:IRE401 3.0 61.3 1.0 CD A:LYS69 3.3 40.4 1.0 OE2 A:GLU85 3.5 40.5 1.0 O A:HOH502 3.6 38.7 1.0 CAE A:IRE401 3.6 33.5 1.0 CAG A:IRE401 3.6 38.7 1.0 NZ A:LYS69 3.8 51.4 1.0 CE A:LYS69 4.1 51.4 1.0 CAY A:IRE401 4.2 39.6 1.0 CB A:LYS69 4.4 30.9 1.0 CG A:LYS69 4.4 39.0 1.0 CD2 A:LEU121 4.5 43.3 1.0 CD A:GLU85 4.6 37.5 1.0 O A:HOH521 4.9 34.2 1.0 O A:CYS190 4.9 55.0 1.0 OD2 A:ASP191 5.0 54.8 1.0 CG A:ASP191 5.0 49.1 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 A:F402 b:47.6 occ:1.00 FAB A:IRE402 0.0 47.6 1.0 CAW A:IRE402 1.3 46.2 1.0 CAD A:IRE402 2.3 42.9 1.0 CAX A:IRE402 2.4 46.9 1.0 CL A:IRE402 2.9 54.5 1.0 ND1 A:HIS200 3.2 37.4 1.0 CE1 A:HIS200 3.4 42.5 1.0 CAE A:IRE402 3.6 46.4 1.0 CAG A:IRE402 3.6 43.4 1.0 CG A:HIS200 3.7 38.8 1.0 CG2 A:VAL214 3.8 33.4 1.0 CG1 A:VAL214 3.9 39.2 1.0 NE2 A:HIS200 4.0 37.3 1.0 CAY A:IRE402 4.2 34.8 1.0 CD2 A:HIS200 4.2 31.1 1.0 CH2 A:TRP206 4.2 44.2 1.0 CB A:HIS200 4.3 33.6 1.0 CB A:VAL214 4.5 42.4 1.0 CZ2 A:TRP206 4.9 47.4 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