Chlorine in PDB 4m1s: Crystal Structure of Small Molecule Vinylsulfonamide 13 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Vinylsulfonamide 13 Covalently Bound to K-Ras G12C, PDB code: 4m1s 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)	21.95 / 1.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.493, 84.821, 86.778, 90.00, 110.93, 90.00
R / Rfree (%)	18 / 19.7

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Vinylsulfonamide 13 Covalently Bound to K-Ras G12C (pdb code 4m1s). 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 13 Covalently Bound to K-Ras G12C, PDB code: 4m1s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 13 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 13 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:34.1 occ:1.00 CL1 B:21K201 0.0 34.1 1.0 C14 B:21K201 1.7 31.9 1.0 C16 B:21K201 2.7 28.8 1.0 C13 B:21K201 2.7 34.6 1.0 H161 B:21K201 2.8 34.6 1.0 H131 B:21K201 2.8 41.5 1.0 HG2 B:ARG68 3.0 53.5 1.0 HG11 B:VAL7 3.1 35.7 1.0 HG3 B:MET72 3.1 38.7 1.0 HB2 B:TYR71 3.3 41.2 1.0 HG21 B:THR58 3.3 52.2 1.0 HG3 B:ARG68 3.4 53.5 1.0 HB B:THR58 3.5 79.7 1.0 HB3 B:TYR71 3.6 41.2 1.0 CG B:ARG68 3.6 44.6 1.0 HG2 B:MET72 3.7 38.7 1.0 HG13 B:VAL7 3.8 35.7 1.0 CG1 B:VAL7 3.8 29.8 1.0 O B:ARG68 3.8 32.8 1.0 CG B:MET72 3.8 32.2 1.0 CB B:TYR71 3.9 34.3 1.0 CG2 B:THR58 3.9 43.5 1.0 HG22 B:THR58 3.9 52.2 1.0 HG12 B:VAL9 3.9 31.9 1.0 C17 B:21K201 4.0 27.5 1.0 C12 B:21K201 4.0 29.2 1.0 HG12 B:VAL7 4.1 35.7 1.0 CB B:THR58 4.1 66.4 1.0 HA B:ARG68 4.1 71.7 1.0 H B:MET72 4.1 32.5 1.0 HD2 B:ARG68 4.2 57.9 1.0 N B:MET72 4.3 27.1 1.0 HE2 B:MET72 4.4 46.0 1.0 C11 B:21K201 4.5 31.1 1.0 CD B:ARG68 4.5 48.2 1.0 HA B:MET72 4.5 33.0 1.0 HE1 B:PHE78 4.6 31.4 1.0 C B:ARG68 4.6 40.6 1.0 OG1 B:THR58 4.6 43.3 1.0 C B:TYR71 4.6 28.3 1.0 HD2 B:TYR71 4.6 68.1 1.0 HG11 B:VAL9 4.7 31.9 1.0 CA B:ARG68 4.7 59.7 1.0 HG21 B:VAL7 4.7 36.0 1.0 CG1 B:VAL9 4.7 26.6 1.0 HG23 B:THR58 4.8 52.2 1.0 H121 B:21K201 4.8 35.1 1.0 CB B:ARG68 4.8 55.0 1.0 CA B:MET72 4.8 27.5 1.0 CA B:TYR71 4.9 33.8 1.0 CB B:MET72 4.9 30.8 1.0 CG B:TYR71 4.9 36.7 1.0 SD B:MET72 4.9 42.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 13 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 13 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:34.3 occ:1.00 CL2 B:21K201 0.0 34.3 1.0 C17 B:21K201 1.7 27.5 1.0 H101 B:21K201 2.7 38.0 1.0 C16 B:21K201 2.7 28.8 1.0 C11 B:21K201 2.7 31.1 1.0 H161 B:21K201 2.8 34.6 1.0 N10 B:21K201 3.0 31.7 1.0 HB3 B:TYR96 3.1 30.1 1.0 HD1 B:TYR96 3.2 34.3 1.0 HB B:VAL9 3.3 26.4 1.0 HH12 B:ARG68 3.4 49.5 1.0 HG11 B:VAL9 3.4 31.9 1.0 HH11 B:ARG68 3.5 49.5 1.0 HG13 B:ILE100 3.5 27.9 1.0 NH1 B:ARG68 3.5 41.2 1.0 HD11 B:ILE100 3.5 27.9 1.0 HA B:TYR96 3.6 28.1 1.0 CD1 B:TYR96 3.7 28.6 1.0 OE1 B:GLN99 3.8 42.7 1.0 CB B:TYR96 3.8 25.1 1.0 HG21 B:VAL9 3.9 25.6 1.0 CB B:VAL9 4.0 22.0 1.0 C14 B:21K201 4.0 31.9 1.0 O B:TYR96 4.0 24.2 1.0 CG1 B:VAL9 4.0 26.6 1.0 CG B:TYR96 4.0 22.1 1.0 C12 B:21K201 4.0 29.2 1.0 HB2 B:GLN99 4.0 34.0 1.0 HG12 B:VAL9 4.1 31.9 1.0 CA B:TYR96 4.1 23.4 1.0 CG1 B:ILE100 4.2 23.3 1.0 SD B:MET72 4.2 42.7 1.0 CD1 B:ILE100 4.2 23.2 1.0 HG12 B:ILE100 4.3 27.9 1.0 CZ B:ARG68 4.3 61.6 1.0 C09 B:21K201 4.3 27.2 1.0 HD2 B:ARG68 4.3 57.9 1.0 O19 B:21K201 4.4 32.4 1.0 CG2 B:VAL9 4.4 21.4 1.0 HD12 B:ILE100 4.4 27.9 1.0 C B:TYR96 4.4 23.4 1.0 C13 B:21K201 4.5 34.6 1.0 CE1 B:TYR96 4.6 57.9 1.0 HE2 B:MET72 4.6 46.0 1.0 HB3 B:GLN99 4.6 34.0 1.0 H092 B:21K201 4.7 32.7 1.0 HB2 B:TYR96 4.7 30.1 1.0 HG23 B:VAL9 4.7 25.6 1.0 HE1 B:TYR96 4.8 69.4 1.0 HH22 B:ARG68 4.8 70.5 1.0 H121 B:21K201 4.8 35.1 1.0 CB B:GLN99 4.8 28.3 1.0 HE1 B:MET72 4.8 46.0 1.0 HG2 B:MET72 4.8 38.7 1.0 NH2 B:ARG68 4.8 58.8 1.0 CE B:MET72 4.9 38.3 1.0 C08 B:21K201 4.9 31.4 1.0 HG13 B:VAL9 4.9 31.9 1.0 H B:ILE100 4.9 30.5 1.0 CD B:GLN99 4.9 52.5 1.0 H091 B:21K201 4.9 32.7 1.0 NE B:ARG68 4.9 73.7 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