Chlorine in PDB 6p8z: Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor

The structure of Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor, PDB code: 6p8z was solved by C.Mohr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.758, 65.392, 62.596, 90.00, 105.09, 90.00
R / Rfree (%)	22.9 / 26.9

The structure of Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor (pdb code 6p8z). 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 Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor, PDB code: 6p8z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor


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 Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:29.3 occ:1.00 CL36 A:O5S304 0.0 29.3 1.0 C35 A:O5S304 1.8 28.4 1.0 C34 A:O5S304 2.7 28.6 1.0 C37 A:O5S304 2.8 27.8 1.0 CE A:MET72 3.2 43.9 1.0 CG1 A:ILE100 3.4 27.7 1.0 SD A:MET72 3.8 45.3 1.0 CG1 A:VAL9 3.8 19.6 1.0 CD1 A:ILE100 3.8 27.5 1.0 O A:TYR96 4.0 22.6 1.0 C38 A:O5S304 4.1 28.2 1.0 C33 A:O5S304 4.1 28.7 1.0 CD1 A:TYR96 4.1 22.0 1.0 CB A:VAL9 4.3 19.3 1.0 CG2 A:VAL9 4.4 19.7 1.0 C40 A:O5S304 4.6 28.9 1.0 CG A:MET72 4.6 42.5 1.0 CA A:TYR96 4.7 22.3 1.0 N A:ILE100 4.7 28.3 1.0 CB A:GLN99 4.7 30.8 1.0 C A:TYR96 4.7 22.4 1.0 CB A:TYR96 4.7 22.0 1.0 CB A:ILE100 4.8 28.2 1.0 CG A:TYR96 4.9 21.7 1.0 CG A:GLN99 4.9 32.9 1.0 CE1 A:TYR96 4.9 22.3 1.0 CA A:ILE100 5.0 28.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor


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 Human Kras G12C Covalently Bound to An Acryloylazetidine Acetamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:30.5 occ:1.00 CL36 B:O5S304 0.0 30.5 1.0 C35 B:O5S304 1.8 29.9 1.0 C34 B:O5S304 2.7 29.9 1.0 C37 B:O5S304 2.8 30.6 1.0 CE B:MET72 3.2 45.3 1.0 SD B:MET72 3.4 48.4 1.0 CG1 B:ILE100 3.8 24.1 1.0 O B:TYR96 3.8 23.1 1.0 CD1 B:TYR96 4.0 22.6 1.0 C33 B:O5S304 4.1 28.9 1.0 C38 B:O5S304 4.1 29.2 1.0 CB B:GLN99 4.1 25.5 1.0 CD1 B:ILE100 4.3 24.1 1.0 CG1 B:VAL9 4.4 22.6 1.0 CA B:TYR96 4.5 23.2 1.0 C B:TYR96 4.6 23.1 1.0 C40 B:O5S304 4.6 29.3 1.0 N B:ILE100 4.6 24.2 1.0 CB B:TYR96 4.7 23.1 1.0 O B:HOH481 4.7 36.2 1.0 CB B:VAL9 4.8 22.0 1.0 CE1 B:TYR96 4.8 22.5 1.0 CG B:TYR96 4.9 22.7 1.0 CG2 B:VAL9 4.9 21.7 1.0 CG B:GLN99 5.0 26.5 1.0 CG B:MET72 5.0 44.8 1.0

Y.Shin, J.W.Jeong, R.P.Wurz, P.Achanta, T.Arvedson, M.D.Bartberger, I.D.G.Campuzano, R.Fucini, S.K.Hansen, J.Ingersoll, J.S.Iwig, J.R.Lipford, V.Ma, D.J.Kopecky, J.Mccarter, T.San Miguel, C.Mohr, S.Sabet, A.Y.Saiki, A.Sawayama, S.Sethofer, C.M.Tegley, L.P.Volak, K.Yang, B.A.Lanman, D.A.Erlanson, V.J.Cee. Discovery Ofn-(1-Acryloylazetidin-3-Yl)-2-(1H-Indol-1-Yl) Acetamides As Covalent Inhibitors of KRASG12C. Acs Med.Chem.Lett. V. 10 1302 2019.
ISSN: ISSN 1948-5875
PubMed: 31531201
DOI: 10.1021/ACSMEDCHEMLETT.9B00258