Chlorine in PDB 5f2e: Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C, PDB code: 5f2e was solved by M.P.Patricelli, M.R.Janes, L.-S.Li, R.Hansen, U.Peters, L.V.Kessler, Y.Chen, J.M.Kucharski, J.Feng, T.Ely, J.H.Chen, S.J.Firdaus, A.Babbar, P.Ren, Y.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.98 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.110, 43.080, 93.960, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 17.6

The structure of Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C (pdb code 5f2e). 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 Crystal Structure of Small Molecule Ars-853 Covalently Bound to K-Ras G12C, PDB code: 5f2e:

Chlorine binding site 1 out of 1 in the Crystal Structure of Small Molecule Ars-853 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-853 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:11.5 occ:1.00 CL A:5UT204 0.0 11.5 1.0 C3 A:5UT204 1.8 10.3 1.0 C4 A:5UT204 2.7 10.6 1.0 C2 A:5UT204 2.7 10.2 1.0 C1 A:5UT204 3.1 10.1 1.0 C20 A:5UT204 3.3 11.3 1.0 C A:5UT204 3.6 10.1 1.0 CG2 A:VAL103 3.6 12.3 1.0 O A:GLN99 3.7 9.5 1.0 C A:GLN99 3.7 9.8 1.0 CA A:ILE100 3.8 8.3 1.0 N A:ILE100 3.8 8.5 1.0 CB A:MET72 3.8 12.0 1.0 CG1 A:VAL103 3.8 10.9 1.0 CG1 A:ILE100 4.0 8.5 1.0 C5 A:5UT204 4.0 10.4 1.0 C19 A:5UT204 4.0 11.4 1.0 CB A:GLN99 4.2 12.2 1.0 CG A:MET72 4.2 11.5 1.0 CB A:VAL103 4.3 10.9 1.0 C21 A:5UT204 4.4 10.8 1.0 CB A:ILE100 4.5 8.7 1.0 C6 A:5UT204 4.5 10.4 1.0 CA A:GLN99 4.6 11.1 1.0 C A:ILE100 4.9 8.6 1.0

M.P.Patricelli, M.R.Janes, L.S.Li, R.Hansen, U.Peters, L.V.Kessler, Y.Chen, J.M.Kucharski, J.Feng, T.Ely, J.H.Chen, S.J.Firdaus, A.Babbar, P.Ren, Y.Liu. Selective Inhibition of Oncogenic Kras Output with Small Molecules Targeting the Inactive State. Cancer Discov V. 6 316 2016.
ISSN: ESSN 2159-8290
PubMed: 26739882
DOI: 10.1158/2159-8290.CD-15-1105