Chlorine in PDB 4m1t: Crystal Structure of Small Molecule Vinylsulfonamide 14 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Vinylsulfonamide 14 Covalently Bound to K-Ras G12C, PDB code: 4m1t 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)	24.79 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.166, 83.480, 85.747, 90.00, 110.63, 90.00
R / Rfree (%)	17 / 20.2

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Vinylsulfonamide 14 Covalently Bound to K-Ras G12C (pdb code 4m1t). 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 14 Covalently Bound to K-Ras G12C, PDB code: 4m1t:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 14 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 14 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:38.3 occ:1.00 CL1 B:21M201 0.0 38.3 1.0 C02 B:21M201 1.7 40.3 1.0 C03 B:21M201 2.7 40.6 1.0 C24 B:21M201 2.7 52.4 1.0 H031 B:21M201 2.8 48.8 1.0 H241 B:21M201 2.8 62.9 1.0 HB2 B:TYR71 3.0 41.1 1.0 HG3 B:MET72 3.0 74.3 1.0 HG11 B:VAL7 3.1 25.1 1.0 HG3 B:ARG68 3.1 77.8 1.0 HA B:ARG68 3.3 47.1 1.0 HB3 B:TYR71 3.4 41.1 1.0 HG21 B:THR58 3.5 45.6 1.0 CB B:TYR71 3.6 34.3 1.0 O B:ARG68 3.6 36.7 1.0 HG2 B:ARG68 3.8 77.8 1.0 HG12 B:VAL9 3.8 27.8 1.0 CG1 B:VAL7 3.8 20.9 1.0 HG2 B:MET72 3.8 74.3 1.0 HG13 B:VAL7 3.8 25.1 1.0 CG B:MET72 3.8 61.9 1.0 CG B:ARG68 3.9 64.9 1.0 H B:MET72 3.9 38.7 1.0 C04 B:21M201 4.0 48.8 1.0 C22 B:21M201 4.0 61.7 1.0 HG12 B:VAL7 4.0 25.1 1.0 CA B:ARG68 4.1 39.3 1.0 N B:MET72 4.2 32.2 1.0 HB B:THR58 4.2 48.6 1.0 CG2 B:THR58 4.2 38.0 1.0 HG22 B:THR58 4.3 45.6 1.0 C B:ARG68 4.3 37.0 1.0 HG11 B:VAL9 4.4 27.8 1.0 HG3 B:GLU62 4.4 79.1 1.0 HE2 B:MET72 4.5 64.4 1.0 HD2 B:TYR71 4.5 83.5 1.0 HA B:MET72 4.5 38.7 1.0 C B:TYR71 4.5 31.8 1.0 C05 B:21M201 4.5 45.5 1.0 CG1 B:VAL9 4.5 23.1 1.0 HE1 B:PHE78 4.6 29.6 1.0 CB B:ARG68 4.6 41.5 1.0 CA B:TYR71 4.6 34.6 1.0 CG B:TYR71 4.6 40.1 1.0 CB B:THR58 4.7 40.5 1.0 CA B:MET72 4.7 32.3 1.0 H041 B:21M201 4.7 58.5 1.0 HG21 B:VAL7 4.8 42.0 1.0 CB B:MET72 4.8 39.4 1.0 H B:TYR71 4.9 46.6 1.0 CD2 B:TYR71 4.9 69.6 1.0 HG13 B:VAL9 4.9 27.8 1.0 SD B:MET72 5.0 40.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 14 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 14 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:69.7 occ:1.00 CL2 B:21M201 0.0 69.7 1.0 C22 B:21M201 1.7 61.7 1.0 C05 B:21M201 2.7 45.5 1.0 C24 B:21M201 2.7 52.4 1.0 H241 B:21M201 2.8 62.9 1.0 O06 B:21M201 2.9 57.1 1.0 HG13 B:ILE100 3.0 29.6 1.0 HB3 B:TYR96 3.1 25.2 1.0 OE1 B:GLN99 3.2 80.9 1.0 HA B:TYR96 3.3 25.0 1.0 HB2 B:GLN99 3.4 43.7 1.0 O B:TYR96 3.5 24.5 1.0 HD11 B:ILE100 3.5 32.8 1.0 HG11 B:VAL9 3.6 27.8 1.0 HB B:VAL9 3.6 26.8 1.0 SD B:MET72 3.7 40.8 1.0 CG1 B:ILE100 3.8 24.6 1.0 CB B:TYR96 3.8 21.0 1.0 CA B:TYR96 3.9 20.8 1.0 HG12 B:ILE100 3.9 29.6 1.0 HD1 B:TYR96 3.9 58.0 1.0 HG21 B:VAL9 3.9 31.2 1.0 HB3 B:GLN99 4.0 43.7 1.0 C B:TYR96 4.0 22.4 1.0 C04 B:21M201 4.0 48.8 1.0 C02 B:21M201 4.0 40.3 1.0 CD1 B:ILE100 4.1 27.3 1.0 CB B:GLN99 4.1 36.4 1.0 HG2 B:ARG68 4.3 77.8 1.0 HD12 B:ILE100 4.3 32.8 1.0 CD B:GLN99 4.3 78.7 1.0 CG1 B:VAL9 4.3 23.1 1.0 C07 B:21M201 4.3 44.4 1.0 CB B:VAL9 4.3 22.3 1.0 H B:ILE100 4.3 35.0 1.0 CD1 B:TYR96 4.4 48.3 1.0 CG B:TYR96 4.4 28.4 1.0 HE2 B:MET72 4.5 64.4 1.0 HG12 B:VAL9 4.5 27.8 1.0 HG2 B:MET72 4.5 74.3 1.0 C03 B:21M201 4.5 40.6 1.0 CG2 B:VAL9 4.6 26.0 1.0 CE B:MET72 4.6 53.7 1.0 HE1 B:MET72 4.6 64.4 1.0 HB2 B:TYR96 4.6 25.2 1.0 O21 B:21M201 4.6 45.1 1.0 CG B:MET72 4.6 61.9 1.0 H072 B:21M201 4.7 53.2 1.0 HG3 B:MET72 4.7 74.3 1.0 HD2 B:ARG68 4.7 63.3 1.0 N B:ILE100 4.7 29.1 1.0 H071 B:21M201 4.8 53.2 1.0 CG B:GLN99 4.8 53.5 1.0 H041 B:21M201 4.8 58.5 1.0 HG23 B:VAL9 4.9 31.2 1.0 HD13 B:ILE100 4.9 32.8 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