Chlorine in PDB 4m1o: Crystal Structure of Small Molecule Vinylsulfonamide 7 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Vinylsulfonamide 7 Covalently Bound to K-Ras G12C, PDB code: 4m1o 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)	23.52 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.333, 84.163, 86.432, 90.00, 110.95, 90.00
R / Rfree (%)	18.3 / 20.2

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Vinylsulfonamide 7 Covalently Bound to K-Ras G12C (pdb code 4m1o). 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 7 Covalently Bound to K-Ras G12C, PDB code: 4m1o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 7 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 7 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:34.9 occ:1.00 CL1 B:21J201 0.0 34.9 1.0 C19 B:21J201 1.8 26.9 1.0 C21 B:21J201 2.7 36.8 1.0 C13 B:21J201 2.8 35.0 1.0 H211 B:21J201 2.8 44.2 1.0 HG3 B:ARG68 3.0 88.2 1.0 HB2 B:TYR71 3.0 44.3 1.0 HG3 B:MET72 3.1 41.8 1.0 HA B:ARG68 3.2 53.4 1.0 HG11 B:VAL7 3.2 34.4 1.0 O14 B:21J201 3.3 38.9 1.0 HG2 B:ARG68 3.4 88.2 1.0 O B:ARG68 3.5 37.2 1.0 HB3 B:TYR71 3.5 44.3 1.0 CG B:ARG68 3.6 73.5 1.0 CB B:TYR71 3.7 36.9 1.0 HG21 B:THR58 3.8 53.6 1.0 HG12 B:VAL9 3.9 29.3 1.0 CA B:ARG68 3.9 44.5 1.0 H B:MET72 4.0 41.5 1.0 CG B:MET72 4.0 34.8 1.0 C12 B:21J201 4.0 32.1 1.0 C22 B:21J201 4.0 54.1 1.0 CG1 B:VAL7 4.0 28.7 1.0 HG2 B:MET72 4.0 41.8 1.0 HE2 B:MET72 4.1 50.2 1.0 C B:ARG68 4.1 39.0 1.0 HG13 B:VAL7 4.2 34.4 1.0 HG12 B:VAL7 4.2 34.4 1.0 N B:MET72 4.2 34.5 1.0 CB B:ARG68 4.3 42.5 1.0 HD2 B:TYR71 4.3 83.2 1.0 HG11 B:VAL9 4.4 29.3 1.0 HB3 B:ARG68 4.5 51.0 1.0 C11 B:21J201 4.6 42.1 1.0 HG22 B:THR58 4.6 53.6 1.0 C B:TYR71 4.6 34.6 1.0 HA B:MET72 4.6 40.6 1.0 CG1 B:VAL9 4.6 24.4 1.0 CG2 B:THR58 4.6 44.7 1.0 C15 B:21J201 4.6 34.5 1.0 CG B:TYR71 4.7 47.8 1.0 HE1 B:PHE78 4.7 30.9 1.0 CA B:TYR71 4.7 36.3 1.0 CA B:MET72 4.8 33.8 1.0 CD2 B:TYR71 4.8 69.3 1.0 CE B:MET72 4.9 41.9 1.0 CD B:ARG68 4.9 57.0 1.0 HD2 B:ARG68 4.9 68.5 1.0 H B:TYR71 4.9 45.3 1.0 CB B:MET72 4.9 34.5 1.0 O18 B:21J201 5.0 44.0 1.0 HB B:THR58 5.0 75.9 1.0 HG21 B:VAL7 5.0 32.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 7 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 7 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:45.5 occ:1.00 CL2 B:21J201 0.0 45.5 1.0 C22 B:21J201 1.7 54.1 1.0 C21 B:21J201 2.6 36.8 1.0 H211 B:21J201 2.7 44.2 1.0 C11 B:21J201 2.8 42.1 1.0 HE3 B:LYS16 2.8 28.4 1.0 O10 B:21J201 3.2 35.5 1.0 HB2 B:GLU62 3.4 98.6 1.0 H262 B:21J201 3.5 42.5 1.0 OE1 B:GLU62 3.5 81.6 1.0 HE2 B:LYS16 3.5 28.4 1.0 HA B:VAL9 3.6 23.0 1.0 CE B:LYS16 3.6 23.6 1.0 CD B:GLU62 3.8 77.5 1.0 O B:VAL8 3.8 23.2 1.0 O B:HOH355 3.8 49.5 1.0 HB3 B:GLU62 3.9 98.6 1.0 HG1 B:THR58 3.9 67.7 1.0 C19 B:21J201 3.9 26.9 1.0 OG1 B:THR58 4.0 56.4 1.0 HD2 B:LYS16 4.0 28.2 1.0 CB B:GLU62 4.0 82.2 1.0 C12 B:21J201 4.1 32.1 1.0 OE2 B:GLU62 4.1 62.2 1.0 CD B:LYS16 4.3 23.5 1.0 C26 B:21J201 4.3 35.4 1.0 HG12 B:VAL9 4.4 29.3 1.0 H B:GLY10 4.4 25.4 1.0 C09 B:21J201 4.4 32.1 1.0 CG B:GLU62 4.5 77.0 1.0 H261 B:21J201 4.5 42.5 1.0 HZ1 B:LYS16 4.5 33.7 1.0 CA B:VAL9 4.5 19.2 1.0 C13 B:21J201 4.6 35.0 1.0 HB B:THR58 4.6 75.9 1.0 NZ B:LYS16 4.6 28.1 1.0 O B:HOH358 4.7 41.7 1.0 HD3 B:LYS16 4.7 28.2 1.0 C08 B:21J201 4.7 40.6 1.0 H251 B:21J201 4.7 44.9 1.0 HG21 B:THR58 4.7 53.6 1.0 O B:HOH328 4.8 39.3 1.0 HG3 B:GLU62 4.8 92.5 1.0 O B:GLY10 4.8 21.9 1.0 CB B:THR58 4.8 63.3 1.0 N07 B:21J201 4.9 35.0 1.0 C B:VAL8 4.9 20.3 1.0 HB B:VAL9 4.9 27.7 1.0 H091 B:21J201 4.9 38.5 1.0 C25 B:21J201 4.9 37.4 1.0 HZ2 B:LYS16 4.9 33.7 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