Chlorine in PDB 6b0v: Crystal Structure of Small Molecule Ars-107 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Ars-107 Covalently Bound to K-Ras G12C, PDB code: 6b0v 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)	32.17 / 1.29
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	33.140, 39.880, 62.430, 77.00, 81.24, 77.58
R / Rfree (%)	18.2 / 21.8

The structure of Crystal Structure of Small Molecule Ars-107 Covalently Bound to K-Ras G12C also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Ars-107 Covalently Bound to K-Ras G12C (pdb code 6b0v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Small Molecule Ars-107 Covalently Bound to K-Ras G12C, PDB code: 6b0v:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Small Molecule Ars-107 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-107 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:25.1 occ:1.00 CL1 A:C8G203 0.0 25.1 1.0 C17 A:C8G203 1.8 18.2 1.0 C16 A:C8G203 2.7 16.7 1.0 C A:C8G203 2.9 17.4 1.0 CL A:C8G203 3.2 18.5 1.0 C3 A:C8G203 4.0 16.8 1.0 CB A:GLN99 4.1 13.0 1.0 C1 A:C8G203 4.1 16.1 1.0 CD1 A:TYR96 4.2 14.2 1.0 CG1 A:VAL9 4.3 10.2 1.0 CE A:MET72 4.4 27.1 1.0 CG1 A:ILE100 4.4 11.1 1.0 C2 A:C8G203 4.6 16.4 1.0 O A:TYR96 4.6 10.0 1.0 CE1 A:TYR96 4.8 14.7 1.0 CB A:VAL9 4.9 9.2 1.0 CD1 A:ILE100 4.9 12.3 1.0 CG A:GLN99 4.9 16.1 1.0 C15 A:C8G203 5.0 14.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Small Molecule Ars-107 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-107 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:18.5 occ:1.00 CL A:C8G203 0.0 18.5 1.0 C A:C8G203 1.8 17.4 1.0 C17 A:C8G203 2.7 18.2 1.0 C1 A:C8G203 2.7 16.1 1.0 CL1 A:C8G203 3.2 25.1 1.0 CG2 A:VAL103 3.5 17.4 1.0 O A:GLN99 3.5 10.6 1.0 C A:GLN99 3.7 10.8 1.0 N A:ILE100 3.8 10.3 1.0 CA A:ILE100 3.8 11.3 1.0 CB A:MET72 3.8 16.0 1.0 CG1 A:VAL103 3.8 15.5 1.0 CB A:GLN99 3.9 13.0 1.0 CG1 A:ILE100 4.0 11.1 1.0 C16 A:C8G203 4.0 16.7 1.0 C2 A:C8G203 4.0 16.4 1.0 CG A:MET72 4.2 16.9 1.0 CB A:VAL103 4.3 16.2 1.0 CA A:GLN99 4.4 11.1 1.0 C3 A:C8G203 4.5 16.8 1.0 CB A:ILE100 4.5 12.1 1.0 C A:ILE100 5.0 11.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Small Molecule Ars-107 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 3 of Crystal Structure of Small Molecule Ars-107 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:25.2 occ:1.00 CL1 B:C8G203 0.0 25.2 1.0 C17 B:C8G203 1.8 17.4 1.0 C16 B:C8G203 2.8 16.8 1.0 C B:C8G203 2.9 15.8 1.0 CL B:C8G203 3.3 17.4 1.0 CE B:MET72 3.5 22.4 1.0 C3 B:C8G203 4.1 14.7 1.0 C1 B:C8G203 4.1 15.8 1.0 CB B:GLN99 4.1 12.8 1.0 CD1 B:TYR96 4.2 15.3 1.0 CG1 B:VAL9 4.3 10.5 1.0 CG1 B:ILE100 4.4 13.5 1.0 C2 B:C8G203 4.6 16.3 1.0 O B:TYR96 4.6 10.5 1.0 CG B:GLN99 4.8 15.6 1.0 CE1 B:TYR96 4.8 15.9 1.0 CB B:VAL9 4.8 9.1 1.0 C15 B:C8G203 4.9 13.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Small Molecule Ars-107 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 4 of Crystal Structure of Small Molecule Ars-107 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:17.4 occ:1.00 CL B:C8G203 0.0 17.4 1.0 C B:C8G203 1.8 15.8 1.0 C1 B:C8G203 2.8 15.8 1.0 C17 B:C8G203 2.8 17.4 1.0 CL1 B:C8G203 3.3 25.2 1.0 O B:GLN99 3.5 10.8 1.0 C B:GLN99 3.6 10.1 1.0 CG2 B:VAL103 3.6 13.5 1.0 N B:ILE100 3.7 10.1 1.0 CA B:ILE100 3.8 12.4 1.0 CB B:MET72 3.8 15.4 1.0 CB B:GLN99 3.8 12.8 1.0 CG1 B:VAL103 4.0 13.2 1.0 CG1 B:ILE100 4.0 13.5 1.0 C2 B:C8G203 4.0 16.3 1.0 C16 B:C8G203 4.0 16.8 1.0 CG B:MET72 4.2 17.9 1.0 CE B:MET72 4.3 22.4 1.0 CA B:GLN99 4.4 11.7 1.0 CB B:VAL103 4.4 13.0 1.0 CB B:ILE100 4.5 12.2 1.0 C3 B:C8G203 4.6 14.7 1.0 C B:ILE100 4.9 11.7 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