Chlorine in PDB 4m21: Crystal Structure of Small Molecule Acrylamide 11 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Acrylamide 11 Covalently Bound to K-Ras G12C, PDB code: 4m21 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)	23.48 / 1.94
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.561, 83.931, 87.056, 90.00, 111.24, 90.00
R / Rfree (%)	19 / 22.6

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Acrylamide 11 Covalently Bound to K-Ras G12C (pdb code 4m21). 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 Acrylamide 11 Covalently Bound to K-Ras G12C, PDB code: 4m21:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Acrylamide 11 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 Acrylamide 11 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:0.5 occ:1.00 CL1 B:21Y201 0.0 0.5 1.0 C07 B:21Y201 1.7 81.4 1.0 HB B:THR58 2.5 0.7 1.0 C09 B:21Y201 2.7 81.4 1.0 C06 B:21Y201 2.7 81.4 1.0 H061 B:21Y201 2.8 97.7 1.0 CL2 B:21Y201 3.1 0.8 1.0 CB B:THR58 3.4 85.6 1.0 HG21 B:THR58 3.8 0.2 1.0 HG1 B:THR58 3.8 99.0 1.0 CG2 B:THR58 4.0 86.0 1.0 C11 B:21Y201 4.0 81.6 1.0 OG1 B:THR58 4.0 82.5 1.0 HG22 B:THR58 4.0 0.2 1.0 C05 B:21Y201 4.0 81.5 1.0 HA B:ARG68 4.1 86.2 1.0 O B:THR58 4.1 95.2 1.0 C B:THR58 4.4 94.2 1.0 CA B:THR58 4.4 89.5 1.0 C12 B:21Y201 4.5 81.8 1.0 HA B:THR58 4.6 0.3 1.0 HG12 B:VAL9 4.7 47.4 1.0 H111 B:21Y201 4.8 97.9 1.0 CB B:ARG68 4.9 70.2 1.0 HD2 B:TYR71 4.9 89.4 1.0 CA B:ARG68 4.9 71.8 1.0 HG23 B:THR58 5.0 0.2 1.0 HB2 B:TYR71 5.0 75.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Acrylamide 11 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 Acrylamide 11 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:0.8 occ:1.00 CL2 B:21Y201 0.0 0.8 1.0 C09 B:21Y201 1.7 81.4 1.0 HA B:ARG68 2.7 86.2 1.0 C07 B:21Y201 2.7 81.4 1.0 C11 B:21Y201 2.7 81.6 1.0 H111 B:21Y201 2.8 97.9 1.0 HG3 B:MET72 2.9 60.8 1.0 HB2 B:TYR71 3.0 75.0 1.0 CL1 B:21Y201 3.1 0.5 1.0 O B:ARG68 3.1 63.9 1.0 CA B:ARG68 3.4 71.8 1.0 C B:ARG68 3.7 67.0 1.0 HE2 B:MET72 3.7 91.3 1.0 CB B:ARG68 3.7 70.2 1.0 CG B:MET72 3.8 50.6 1.0 CB B:TYR71 3.9 62.5 1.0 HG11 B:VAL7 4.0 48.2 1.0 C06 B:21Y201 4.0 81.4 1.0 HB3 B:TYR71 4.0 75.0 1.0 HG2 B:MET72 4.0 60.8 1.0 C12 B:21Y201 4.0 81.8 1.0 H B:MET72 4.0 59.2 1.0 HG21 B:THR58 4.1 0.2 1.0 HD2 B:TYR71 4.2 89.4 1.0 HG22 B:THR58 4.2 0.2 1.0 N B:MET72 4.3 49.3 1.0 HG12 B:VAL9 4.4 47.4 1.0 HB B:THR58 4.4 0.7 1.0 CE B:MET72 4.5 76.1 1.0 C05 B:21Y201 4.5 81.5 1.0 CG2 B:THR58 4.6 86.0 1.0 N B:ARG68 4.6 81.2 1.0 CG1 B:VAL7 4.7 40.1 1.0 HG13 B:VAL7 4.7 48.2 1.0 SD B:MET72 4.7 53.3 1.0 H061 B:21Y201 4.7 97.7 1.0 H B:TYR71 4.8 70.3 1.0 HE3 B:MET72 4.8 91.3 1.0 C B:TYR71 4.8 51.9 1.0 CB B:MET72 4.8 50.4 1.0 CD2 B:TYR71 4.8 74.5 1.0 CA B:TYR71 4.8 58.3 1.0 CG B:TYR71 4.8 70.7 1.0 HA B:MET72 4.8 56.7 1.0 O B:MET67 4.8 88.0 1.0 HG12 B:VAL7 4.9 48.2 1.0 HG11 B:VAL9 4.9 47.4 1.0 HB2 B:MET72 4.9 60.5 1.0 H142 B:21Y201 4.9 99.0 1.0 CA B:MET72 4.9 47.3 1.0 N B:ASP69 4.9 65.9 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