Fluorine in PDB 6b0y: Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C, PDB code: 6b0y was solved by R.Hansen, U.Peters, A.Babbar, Y.Chen, J.Feng, M.R.Janes, L.-S.Li, P.Ren, Y.Liu, P.P.Zarrinkar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.94 / 1.43
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	33.430, 39.660, 61.850, 77.45, 81.71, 77.12
R / Rfree (%)	17.4 / 20.7

The structure of Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C also contains other interesting chemical elements:

Calcium	(Ca)	4 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C (pdb code 6b0y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C, PDB code: 6b0y:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:12.6 occ:1.00 F20 A:8ZG203 0.0 12.6 1.0 C19 A:8ZG203 1.3 10.6 1.0 C14 A:8ZG203 2.4 9.8 1.0 C18 A:8ZG203 2.4 9.8 1.0 C13 A:8ZG203 2.8 9.9 1.0 C21 A:8ZG203 3.2 9.6 1.0 CL24 A:8ZG203 3.2 11.5 1.0 CD1 A:TYR96 3.4 9.8 1.0 CG1 A:VAL9 3.5 6.9 1.0 C15 A:8ZG203 3.6 9.4 1.0 C17 A:8ZG203 3.6 9.5 1.0 C12 A:8ZG203 3.8 10.6 1.0 CB A:VAL9 3.9 6.6 1.0 CE1 A:TYR96 4.0 10.4 1.0 C16 A:8ZG203 4.1 9.6 1.0 C22 A:8ZG203 4.2 9.9 1.0 CG2 A:VAL9 4.4 6.8 1.0 CG1 A:ILE100 4.4 7.5 1.0 CG A:TYR96 4.5 8.7 1.0 O A:TYR96 4.5 7.0 1.0 CB A:TYR96 4.6 8.8 1.0 SD A:MET72 4.6 11.0 1.0 CA A:TYR96 4.7 8.1 1.0 CB A:GLN99 4.8 9.6 1.0 C11 A:8ZG203 4.8 10.5 1.0 O A:HOH347 4.9 8.1 1.0 CD1 A:ILE100 4.9 7.7 1.0 CG A:MET72 5.0 9.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:F204 b:13.2 occ:1.00 F20 B:8ZG204 0.0 13.2 1.0 C19 B:8ZG204 1.3 12.0 1.0 C18 B:8ZG204 2.3 11.8 1.0 C14 B:8ZG204 2.3 11.3 1.0 C13 B:8ZG204 2.8 10.2 1.0 CL24 B:8ZG204 3.1 13.0 1.0 C21 B:8ZG204 3.2 11.0 1.0 CD1 B:TYR96 3.4 10.4 1.0 CG1 B:VAL9 3.5 7.7 1.0 C15 B:8ZG204 3.6 10.5 1.0 C17 B:8ZG204 3.6 11.4 1.0 C12 B:8ZG204 3.8 11.1 1.0 CB B:VAL9 3.9 7.0 1.0 CE1 B:TYR96 4.1 10.7 1.0 C16 B:8ZG204 4.1 10.9 1.0 CG2 B:VAL9 4.3 7.4 1.0 C22 B:8ZG204 4.4 11.9 1.0 CG1 B:ILE100 4.4 8.6 1.0 CG B:TYR96 4.5 9.1 1.0 O B:TYR96 4.5 7.8 1.0 CB B:TYR96 4.6 7.9 1.0 SD B:MET72 4.6 11.8 1.0 CB B:GLN99 4.7 9.4 1.0 CA B:TYR96 4.7 7.5 1.0 C11 B:8ZG204 4.8 11.2 1.0 CD1 B:ILE100 4.8 8.5 1.0 CG B:MET72 4.9 11.1 1.0 O B:HOH358 5.0 8.7 1.0

R.Hansen, U.Peters, A.Babbar, Y.Chen, J.Feng, M.R.Janes, L.S.Li, P.Ren, Y.Liu, P.P.Zarrinkar. The Reactivity-Driven Biochemical Mechanism of Covalent KRASG12CINHIBITORS. Nat. Struct. Mol. Biol. V. 25 454 2018.
ISSN: ESSN 1545-9985
PubMed: 29760531
DOI: 10.1038/S41594-018-0061-5