Chlorine in PDB 4lyf: Crystal Structure of Small Molecule Vinylsulfonamide 8 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Vinylsulfonamide 8 Covalently Bound to K-Ras G12C, PDB code: 4lyf 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)	24.89 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.265, 83.835, 86.186, 90.00, 110.90, 90.00
R / Rfree (%)	16.9 / 19.2

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Vinylsulfonamide 8 Covalently Bound to K-Ras G12C (pdb code 4lyf). 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 8 Covalently Bound to K-Ras G12C, PDB code: 4lyf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 8 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 8 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:36.0 occ:1.00 CL1 B:21C201 0.0 36.0 1.0 C02 B:21C201 1.7 30.7 1.0 C03 B:21C201 2.7 30.2 1.0 C25 B:21C201 2.7 29.1 1.0 H251 B:21C201 2.9 35.0 1.0 HB2 B:TYR71 2.9 36.8 1.0 HG21 B:THR58 3.0 37.5 1.0 HD2 B:TYR71 3.0 44.8 1.0 CL2 B:21C201 3.0 34.5 1.0 HA B:ARG68 3.2 40.8 1.0 HB3 B:TYR71 3.4 36.8 1.0 HG2 B:ARG68 3.4 41.5 1.0 CB B:TYR71 3.5 30.6 1.0 HB B:THR58 3.5 40.1 1.0 HG11 B:VAL7 3.5 30.2 1.0 CD2 B:TYR71 3.5 37.3 1.0 CG2 B:THR58 3.7 31.2 1.0 CG B:TYR71 3.8 34.3 1.0 HG22 B:THR58 3.8 37.5 1.0 HG13 B:VAL7 3.9 30.2 1.0 C05 B:21C201 4.0 28.2 1.0 C23 B:21C201 4.0 26.3 1.0 CB B:THR58 4.0 33.4 1.0 HB3 B:GLU62 4.1 41.2 1.0 CA B:ARG68 4.1 34.0 1.0 HB2 B:GLU62 4.1 41.2 1.0 CG1 B:VAL7 4.1 25.2 1.0 HG12 B:VAL9 4.1 29.1 1.0 HB3 B:ARG68 4.2 41.0 1.0 CG B:ARG68 4.3 34.6 1.0 HG12 B:VAL7 4.3 30.2 1.0 O B:ARG68 4.4 32.9 1.0 CB B:ARG68 4.4 34.1 1.0 HA B:GLU62 4.4 47.1 1.0 OG1 B:THR58 4.4 34.4 1.0 HG3 B:MET72 4.5 38.0 1.0 C06 B:21C201 4.5 26.1 1.0 CB B:GLU62 4.5 34.3 1.0 HG23 B:THR58 4.5 37.5 1.0 CE2 B:TYR71 4.5 47.4 1.0 HD2 B:ARG68 4.6 41.0 1.0 HE2 B:TYR71 4.7 56.9 1.0 H051 B:21C201 4.7 33.8 1.0 C B:ARG68 4.8 34.6 1.0 CA B:TYR71 4.8 31.6 1.0 CD B:ARG68 4.9 34.2 1.0 CD1 B:TYR71 5.0 37.9 1.0 HG3 B:ARG68 5.0 41.5 1.0 H B:TYR71 5.0 39.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Vinylsulfonamide 8 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 8 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:34.5 occ:1.00 CL2 B:21C201 0.0 34.5 1.0 C03 B:21C201 1.7 30.2 1.0 C02 B:21C201 2.7 30.7 1.0 C05 B:21C201 2.7 28.2 1.0 HG3 B:MET72 2.7 38.0 1.0 H051 B:21C201 2.8 33.8 1.0 HB3 B:ARG68 2.9 41.0 1.0 HE3 B:MET72 3.0 43.6 1.0 CL1 B:21C201 3.0 36.0 1.0 HD2 B:ARG68 3.3 41.0 1.0 CG B:MET72 3.4 31.6 1.0 HG2 B:MET72 3.5 38.0 1.0 HG12 B:VAL9 3.5 29.1 1.0 HG11 B:VAL9 3.6 29.1 1.0 CB B:ARG68 3.7 34.1 1.0 SD B:MET72 3.7 34.4 1.0 HA B:ARG68 3.7 40.8 1.0 CE B:MET72 3.7 36.3 1.0 O B:HOH323 3.8 33.5 1.0 HG2 B:ARG68 3.8 41.5 1.0 O B:ARG68 3.8 32.9 1.0 C06 B:21C201 3.9 26.1 1.0 C25 B:21C201 4.0 29.1 1.0 CG1 B:VAL9 4.0 24.3 1.0 CG B:ARG68 4.1 34.6 1.0 CA B:ARG68 4.1 34.0 1.0 CD B:ARG68 4.1 34.2 1.0 O B:HOH362 4.2 32.0 1.0 C B:ARG68 4.3 34.6 1.0 HE2 B:MET72 4.3 43.6 1.0 HG11 B:VAL7 4.3 30.2 1.0 HB2 B:TYR71 4.4 36.8 1.0 HE1 B:MET72 4.4 43.6 1.0 HB2 B:ARG68 4.4 41.0 1.0 C23 B:21C201 4.4 26.3 1.0 HB B:VAL9 4.5 27.8 1.0 HD3 B:ARG68 4.7 41.0 1.0 H B:MET72 4.7 37.8 1.0 HG13 B:VAL9 4.7 29.1 1.0 H251 B:21C201 4.7 35.0 1.0 CB B:MET72 4.8 32.5 1.0 HE B:ARG68 4.8 43.0 1.0 CB B:VAL9 4.9 23.2 1.0 HB2 B:MET72 4.9 39.0 1.0 O22 B:21C201 5.0 26.1 1.0 O B:HOH364 5.0 41.8 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