Chlorine in PDB 5v9o: Kras G12C Inhibitor

The structure of Kras G12C Inhibitor, PDB code: 5v9o was solved by K.Westover, J.Lu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.08 / 1.56
Space group	P 2 3
Cell size a, b, c (Å), α, β, γ (°)	90.159, 90.159, 90.159, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 19.9

The structure of Kras G12C Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Kras G12C Inhibitor (pdb code 5v9o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Kras G12C Inhibitor, PDB code: 5v9o:

Chlorine binding site 1 out of 1 in the Kras G12C Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kras G12C Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:17.0 occ:1.00 CL01 A:91G203 0.0 17.0 1.0 C02 A:91G203 1.7 12.9 1.0 C07 A:91G203 2.7 14.6 1.0 C03 A:91G203 2.7 13.4 1.0 C30 A:91G203 3.2 13.8 1.0 NH1 A:ARG68 3.3 21.5 1.0 C37 A:91G203 3.4 11.4 1.0 CZ A:ARG68 3.4 29.1 1.0 C36 A:91G203 3.5 13.4 1.0 NH2 A:ARG68 3.6 21.7 1.0 CE A:MET72 3.7 15.7 1.0 O A:HOH381 3.7 10.8 1.0 CB A:THR58 4.0 14.0 1.0 C04 A:91G203 4.0 13.7 1.0 CG2 A:THR58 4.0 14.2 1.0 C06 A:91G203 4.0 12.7 1.0 NE A:ARG68 4.1 26.1 1.0 C31 A:91G203 4.1 15.4 1.0 OG1 A:THR58 4.1 13.0 1.0 O A:GLY60 4.3 18.6 1.0 C38 A:91G203 4.4 10.8 1.0 CG1 A:VAL9 4.4 11.2 1.0 C05 A:91G203 4.5 17.1 1.0 C35 A:91G203 4.6 11.7 1.0 CE1 A:TYR96 4.8 16.6 1.0 CD A:ARG68 4.9 29.9 1.0 CB A:VAL9 5.0 8.0 1.0

M.Zeng, J.Lu, L.Li, F.Feru, C.Quan, T.W.Gero, S.B.Ficarro, Y.Xiong, C.Ambrogio, R.M.Paranal, M.Catalano, J.Shao, K.K.Wong, J.A.Marto, E.S.Fischer, P.A.Janne, D.A.Scott, K.D.Westover, N.S.Gray. Potent and Selective Covalent Quinazoline Inhibitors of Kras G12C. Cell Chem Biol V. 24 1005 2017.
ISSN: ESSN 2451-9456
PubMed: 28781124
DOI: 10.1016/J.CHEMBIOL.2017.06.017