Chlorine in PDB 4m1y: Crystal Structure of Small Molecule Vinylsulfonamide 15 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Vinylsulfonamide 15 Covalently Bound to K-Ras G12C, PDB code: 4m1y was solved by J.M.Ostrem, U.Peters, M.L.Sos, J.A.Wells, K.M.Shokat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.38 / 1.49
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.121, 83.540, 86.224, 90.00, 110.88, 90.00
R / Rfree (%)	16.7 / 19.1

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Vinylsulfonamide 15 Covalently Bound to K-Ras G12C (pdb code 4m1y). 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 Vinylsulfonamide 15 Covalently Bound to K-Ras G12C, PDB code: 4m1y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 15 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 Vinylsulfonamide 15 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:30.1 occ:1.00 CL1 B:21S201 0.0 30.1 1.0 C02 B:21S201 1.7 28.0 1.0 C27 B:21S201 2.7 24.2 1.0 C03 B:21S201 2.7 23.8 1.0 H041 B:21S201 2.8 27.8 1.0 H271 B:21S201 2.8 29.0 1.0 N04 B:21S201 3.0 23.1 1.0 HD1 B:TYR96 3.2 33.2 1.0 HB3 B:TYR96 3.3 26.5 1.0 HA B:TYR96 3.5 24.5 1.0 HB B:VAL9 3.5 21.8 1.0 OE1 B:GLN99 3.6 49.5 1.0 CD1 B:TYR96 3.7 27.7 1.0 CD B:GLN99 3.8 53.1 1.0 O19 B:21S201 3.8 26.9 1.0 HG11 B:VAL9 3.8 24.5 1.0 HB3 B:GLN99 3.9 37.2 1.0 HG13 B:ILE100 3.9 27.8 1.0 CB B:TYR96 3.9 22.1 1.0 HD2 B:ARG68 3.9 38.1 1.0 C25 B:21S201 4.0 25.0 1.0 C20 B:21S201 4.0 25.3 1.0 SD B:MET72 4.0 35.0 1.0 CG B:TYR96 4.1 22.3 1.0 HE22 B:GLN99 4.1 74.8 1.0 NE2 B:GLN99 4.1 62.3 1.0 CA B:TYR96 4.1 20.4 1.0 C05 B:21S201 4.2 23.4 1.0 O B:TYR96 4.3 22.6 1.0 HG21 B:VAL9 4.3 21.9 1.0 CB B:VAL9 4.3 18.1 1.0 HD11 B:ILE100 4.3 26.0 1.0 HG2 B:GLN99 4.4 58.9 1.0 HG12 B:VAL9 4.4 24.5 1.0 HE2 B:MET72 4.4 42.3 1.0 CG1 B:VAL9 4.4 20.4 1.0 HE1 B:MET72 4.5 42.3 1.0 C06 B:21S201 4.5 24.3 1.0 CG B:GLN99 4.5 49.0 1.0 C24 B:21S201 4.5 28.4 1.0 CE B:MET72 4.6 35.2 1.0 HE21 B:GLN99 4.6 74.8 1.0 CE1 B:TYR96 4.6 31.7 1.0 H051 B:21S201 4.6 28.0 1.0 C B:TYR96 4.6 21.4 1.0 CB B:GLN99 4.6 31.0 1.0 HE B:ARG68 4.7 44.6 1.0 CG1 B:ILE100 4.7 23.2 1.0 HG12 B:ILE100 4.7 27.8 1.0 HE1 B:TYR96 4.7 38.0 1.0 HB3 B:ARG68 4.8 40.4 1.0 CG2 B:VAL9 4.8 18.2 1.0 HB2 B:TYR96 4.8 26.5 1.0 CD B:ARG68 4.9 31.8 1.0 H052 B:21S201 4.9 28.0 1.0 CD1 B:ILE100 4.9 21.7 1.0 HG2 B:MET72 5.0 35.0 1.0 HG3 B:MET72 5.0 35.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 15 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 Vinylsulfonamide 15 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:29.2 occ:1.00 CL2 B:21S201 0.0 29.2 1.0 C25 B:21S201 1.7 25.0 1.0 C27 B:21S201 2.7 24.2 1.0 C24 B:21S201 2.7 28.4 1.0 H271 B:21S201 2.7 29.0 1.0 HB2 B:TYR71 2.8 35.8 1.0 HA B:ARG68 3.0 42.3 1.0 HG3 B:MET72 3.2 35.0 1.0 HG11 B:VAL7 3.2 28.0 1.0 N23 B:21S201 3.2 29.7 1.0 HB3 B:TYR71 3.4 35.8 1.0 HG21 B:THR58 3.4 45.0 1.0 HG2 B:ARG68 3.4 40.8 1.0 CB B:TYR71 3.5 29.8 1.0 HB3 B:ARG68 3.5 40.4 1.0 HD2 B:TYR71 3.6 60.8 1.0 O B:ARG68 3.7 30.2 1.0 CA B:ARG68 3.8 35.2 1.0 HG12 B:VAL9 3.9 24.5 1.0 CG1 B:VAL7 3.9 23.3 1.0 HG13 B:VAL7 3.9 28.0 1.0 HG2 B:MET72 3.9 35.0 1.0 CG B:MET72 4.0 29.1 1.0 CB B:ARG68 4.0 33.7 1.0 C02 B:21S201 4.0 28.0 1.0 C20 B:21S201 4.1 25.3 1.0 HG12 B:VAL7 4.1 28.0 1.0 CG B:ARG68 4.1 34.0 1.0 H B:MET72 4.2 33.6 1.0 C B:ARG68 4.2 30.8 1.0 CG2 B:THR58 4.2 37.5 1.0 HG22 B:THR58 4.2 45.0 1.0 CD2 B:TYR71 4.2 50.6 1.0 HD2 B:ARG68 4.3 38.1 1.0 CG B:TYR71 4.3 42.0 1.0 N B:MET72 4.4 28.0 1.0 HE2 B:MET72 4.4 42.3 1.0 HB B:THR58 4.5 47.0 1.0 C03 B:21S201 4.5 23.8 1.0 HG11 B:VAL9 4.6 24.5 1.0 C B:TYR71 4.7 28.9 1.0 CG1 B:VAL9 4.7 20.4 1.0 CA B:TYR71 4.7 28.7 1.0 S22 B:21S201 4.7 30.5 1.0 HA B:MET72 4.7 31.1 1.0 CD B:ARG68 4.8 31.8 1.0 HG1 B:THR58 4.8 46.0 1.0 CB B:THR58 4.9 39.2 1.0 HE1 B:PHE78 4.9 26.7 1.0 HG3 B:ARG68 4.9 40.8 1.0 HB2 B:ARG68 4.9 40.4 1.0 HG23 B:THR58 4.9 45.0 1.0 H B:TYR71 4.9 39.2 1.0 CA B:MET72 5.0 25.9 1.0 HG21 B:VAL7 5.0 33.5 1.0 SD B:MET72 5.0 35.0 1.0 CB B:MET72 5.0 28.7 1.0

J.M.Ostrem, U.Peters, M.L.Sos, J.A.Wells, K.M.Shokat. K-Ras(G12C) Inhibitors Allosterically Control Gtp Affinity and Effector Interactions. Nature V. 503 548 2013.
ISSN: ISSN 0028-0836
PubMed: 24256730
DOI: 10.1038/NATURE12796