Chlorine 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:

Fluorine	(F)	2 atoms
Calcium	(Ca)	4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Small Molecule Ars-917 Covalently Bound to K-Ras G12C, PDB code: 6b0y:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl203 b:11.5 occ:1.00 CL24 A:8ZG203 0.0 11.5 1.0 C21 A:8ZG203 1.8 9.6 1.0 C22 A:8ZG203 2.7 9.9 1.0 C13 A:8ZG203 2.7 9.9 1.0 C14 A:8ZG203 3.1 9.8 1.0 F20 A:8ZG203 3.2 12.6 1.0 C19 A:8ZG203 3.3 10.6 1.0 NE A:ARG68 3.6 15.2 1.0 SD A:MET72 3.8 11.0 1.0 CD A:ARG68 3.8 15.0 1.0 CB A:THR58 3.8 7.5 1.0 CG2 A:THR58 3.8 8.0 1.0 C15 A:8ZG203 3.9 9.4 1.0 C23 A:8ZG203 4.0 10.2 1.0 C12 A:8ZG203 4.0 10.6 1.0 OG1 A:THR58 4.0 7.9 1.0 O A:HOH347 4.0 8.1 1.0 CZ A:ARG68 4.1 16.8 1.0 CG A:ARG68 4.3 15.1 1.0 CG1 A:VAL9 4.3 6.9 1.0 C18 A:8ZG203 4.3 9.8 1.0 CG A:MET72 4.3 9.4 1.0 NH2 A:ARG68 4.5 17.9 1.0 C11 A:8ZG203 4.5 10.5 1.0 NH1 A:ARG68 4.6 17.7 1.0 CE A:MET72 4.7 13.9 1.0 C16 A:8ZG203 4.9 9.6 1.0 C25 A:8ZG203 4.9 13.6 1.0 CB A:VAL9 5.0 6.6 1.0 CE1 A:TYR96 5.0 10.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl204 b:13.0 occ:1.00 CL24 B:8ZG204 0.0 13.0 1.0 C21 B:8ZG204 1.7 11.0 1.0 C13 B:8ZG204 2.7 10.2 1.0 C22 B:8ZG204 2.7 11.9 1.0 C14 B:8ZG204 3.1 11.3 1.0 F20 B:8ZG204 3.1 13.2 1.0 C19 B:8ZG204 3.3 12.0 1.0 SD B:MET72 3.7 11.8 1.0 CD B:ARG68 3.8 18.4 1.0 NE B:ARG68 3.8 16.6 1.0 CG2 B:THR58 3.9 9.4 1.0 C12 B:8ZG204 3.9 11.1 1.0 O B:HOH358 4.0 8.7 1.0 CB B:THR58 4.0 9.4 1.0 C15 B:8ZG204 4.0 10.5 1.0 C23 B:8ZG204 4.0 11.8 1.0 OG1 B:THR58 4.0 8.9 1.0 CG1 B:VAL9 4.2 7.7 1.0 CZ B:ARG68 4.3 20.3 1.0 CG B:ARG68 4.3 16.8 1.0 C18 B:8ZG204 4.3 11.8 1.0 CG B:MET72 4.3 11.1 1.0 NH2 B:ARG68 4.4 18.9 1.0 C11 B:8ZG204 4.5 11.2 1.0 CE B:MET72 4.7 13.7 1.0 CB B:VAL9 4.8 7.0 1.0 NH1 B:ARG68 4.9 19.9 1.0 C16 B:8ZG204 4.9 10.9 1.0 CE1 B:TYR96 4.9 10.7 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