Chlorine in PDB 4m1w: Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C, PDB code: 4m1w 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)	24.94 / 1.58
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.095, 83.817, 87.238, 90.00, 111.06, 90.00
R / Rfree (%)	16.9 / 19

The structure of Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C (pdb code 4m1w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C, PDB code: 4m1w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Small Molecule Vinylsulfonamide 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 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:46.2 occ:1.00 CL1 A:21R202 0.0 46.2 1.0 C13 A:21R202 1.7 58.8 1.0 C15 A:21R202 2.7 65.9 1.0 C12 A:21R202 2.7 71.2 1.0 H121 A:21R202 2.8 85.4 1.0 CL2 A:21R202 3.2 42.6 1.0 C17 A:21R202 4.0 76.0 1.0 C11 A:21R202 4.0 80.6 1.0 C18 A:21R202 4.5 80.1 1.0 O21 A:21R202 4.6 89.4 1.0 H171 A:21R202 4.8 91.2 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Small Molecule Vinylsulfonamide 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 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:42.6 occ:1.00 CL2 A:21R202 0.0 42.6 1.0 C15 A:21R202 1.7 65.9 1.0 C17 A:21R202 2.7 76.0 1.0 C13 A:21R202 2.7 58.8 1.0 H171 A:21R202 2.8 91.2 1.0 CL1 A:21R202 3.2 46.2 1.0 C18 A:21R202 4.0 80.1 1.0 C12 A:21R202 4.0 71.2 1.0 C11 A:21R202 4.5 80.6 1.0 H121 A:21R202 4.8 85.4 1.0 H201 A:21R202 4.9 90.8 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Small Molecule Vinylsulfonamide 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 3 of Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:54.1 occ:1.00 CL1 B:21R201 0.0 54.1 1.0 C13 B:21R201 1.7 27.8 1.0 HG1 B:THR58 2.3 47.2 1.0 HG2 B:GLU62 2.7 73.6 1.0 C15 B:21R201 2.7 24.8 1.0 C12 B:21R201 2.7 20.6 1.0 H121 B:21R201 2.8 24.7 1.0 OG1 B:THR58 3.1 39.3 1.0 HG21 B:THR58 3.1 36.9 1.0 CL2 B:21R201 3.2 27.1 1.0 HB B:THR58 3.3 40.2 1.0 O B:HOH351 3.4 34.5 1.0 CB B:THR58 3.6 33.5 1.0 CG B:GLU62 3.6 61.4 1.0 OE2 B:GLU62 3.8 74.0 1.0 CG2 B:THR58 3.8 30.7 1.0 O B:VAL8 3.8 16.5 1.0 HG12 B:VAL9 3.9 21.2 1.0 CD B:GLU62 3.9 67.2 1.0 C17 B:21R201 4.0 19.9 1.0 C11 B:21R201 4.0 20.9 1.0 HA B:VAL9 4.1 17.3 1.0 HE3 B:LYS16 4.1 27.7 1.0 HG3 B:GLU62 4.2 73.6 1.0 HA B:GLU62 4.2 43.8 1.0 HG2 B:ARG68 4.2 30.6 1.0 HB3 B:GLU62 4.3 44.5 1.0 HG23 B:THR58 4.4 36.9 1.0 HG22 B:THR58 4.5 36.9 1.0 CB B:GLU62 4.5 37.1 1.0 C18 B:21R201 4.5 19.8 1.0 HG13 B:VAL7 4.7 25.9 1.0 HG12 B:VAL7 4.7 25.9 1.0 H171 B:21R201 4.8 23.9 1.0 OE1 B:GLU62 4.8 37.9 1.0 HE2 B:LYS16 4.8 27.7 1.0 CG1 B:VAL9 4.9 17.7 1.0 CA B:GLU62 4.9 36.5 1.0 HD2 B:ARG68 4.9 29.9 1.0 CE B:LYS16 4.9 23.1 1.0 HD2 B:TYR71 4.9 40.3 1.0 HD2 B:LYS16 4.9 21.9 1.0 C B:VAL8 4.9 16.3 1.0 H091 B:21R201 5.0 25.3 1.0 HD3 B:ARG68 5.0 29.9 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Small Molecule Vinylsulfonamide 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 4 of Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:27.1 occ:1.00 CL2 B:21R201 0.0 27.1 1.0 C15 B:21R201 1.7 24.8 1.0 C17 B:21R201 2.7 19.9 1.0 C13 B:21R201 2.7 27.8 1.0 HB2 B:TYR71 2.7 29.6 1.0 H171 B:21R201 2.8 23.9 1.0 HD2 B:TYR71 3.0 40.3 1.0 HA B:ARG68 3.1 27.5 1.0 HG21 B:THR58 3.1 36.9 1.0 CL1 B:21R201 3.2 54.1 1.0 HB3 B:TYR71 3.2 29.6 1.0 CB B:TYR71 3.4 24.7 1.0 HG11 B:VAL7 3.4 25.9 1.0 HG2 B:ARG68 3.4 30.6 1.0 CD2 B:TYR71 3.7 33.6 1.0 HG3 B:MET72 3.8 23.4 1.0 HB3 B:ARG68 3.8 31.6 1.0 HG12 B:VAL9 3.8 21.2 1.0 HG13 B:VAL7 3.9 25.9 1.0 O B:ARG68 3.9 21.5 1.0 CA B:ARG68 3.9 22.9 1.0 CG B:TYR71 3.9 26.1 1.0 CG2 B:THR58 3.9 30.7 1.0 HG22 B:THR58 4.0 36.9 1.0 CG1 B:VAL7 4.0 21.6 1.0 C18 B:21R201 4.0 19.8 1.0 C12 B:21R201 4.0 20.6 1.0 CB B:ARG68 4.1 26.3 1.0 HG12 B:VAL7 4.2 25.9 1.0 CG B:ARG68 4.2 25.5 1.0 HB B:THR58 4.2 40.2 1.0 C B:ARG68 4.4 21.3 1.0 HD2 B:ARG68 4.4 29.9 1.0 H B:MET72 4.5 22.2 1.0 HG1 B:THR58 4.5 47.2 1.0 C11 B:21R201 4.5 20.9 1.0 HG2 B:MET72 4.6 23.4 1.0 CB B:THR58 4.6 33.5 1.0 CG B:MET72 4.6 19.5 1.0 HG23 B:THR58 4.6 36.9 1.0 CG1 B:VAL9 4.7 17.7 1.0 HG11 B:VAL9 4.7 21.2 1.0 CA B:TYR71 4.7 21.9 1.0 N B:MET72 4.7 18.5 1.0 CE2 B:TYR71 4.8 43.4 1.0 HE2 B:MET72 4.8 30.4 1.0 H121 B:21R201 4.8 24.7 1.0 CD B:ARG68 4.8 24.9 1.0 C B:TYR71 4.9 19.0 1.0 HG3 B:ARG68 4.9 30.6 1.0 H B:TYR71 5.0 27.0 1.0 HE2 B:TYR71 5.0 52.0 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Small Molecule Vinylsulfonamide 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 5 of Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:40.7 occ:0.52 CL1 C:21R201 0.0 40.7 0.5 C13 C:21R201 1.7 20.6 0.5 C15 C:21R201 2.7 16.6 0.5 C12 C:21R201 2.7 25.9 0.5 H121 C:21R201 2.8 31.1 0.5 HG3 C:GLN61 2.9 77.4 1.0 HG22 C:THR58 3.0 38.3 1.0 CL2 C:21R201 3.0 28.8 0.5 HD21 C:LEU56 3.1 57.9 1.0 HB3 C:GLN61 3.2 73.9 1.0 HD2 C:TYR71 3.3 95.0 1.0 HB2 C:GLN61 3.4 73.9 1.0 HB2 C:TYR71 3.5 69.2 1.0 CB C:GLN61 3.5 61.6 1.0 CG C:GLN61 3.5 64.5 1.0 HB C:THR58 3.6 43.1 1.0 HG21 C:THR58 3.7 38.3 1.0 OE1 C:GLN61 3.7 69.9 1.0 CG2 C:THR58 3.7 31.9 1.0 HA C:ARG68 3.8 63.0 1.0 HD23 C:LEU56 3.8 57.9 1.0 CD2 C:TYR71 3.8 79.2 1.0 CD2 C:LEU56 3.8 48.2 1.0 CD C:GLN61 4.0 68.5 1.0 C17 C:21R201 4.0 28.3 0.5 C11 C:21R201 4.0 28.4 0.5 CB C:THR58 4.1 36.0 1.0 CB C:TYR71 4.2 57.6 1.0 HA C:THR58 4.2 38.9 1.0 O C:MET67 4.2 53.7 1.0 HB3 C:TYR71 4.3 69.2 1.0 CG C:TYR71 4.3 73.8 1.0 HD22 C:LEU56 4.3 57.9 1.0 HB3 C:MET67 4.3 78.0 1.0 HG2 C:GLN61 4.4 77.4 1.0 C18 C:21R201 4.5 22.6 0.5 HG23 C:THR58 4.5 38.3 1.0 C C:MET67 4.6 57.1 1.0 CE2 C:TYR71 4.6 82.6 1.0 CA C:ARG68 4.7 52.5 1.0 HE2 C:TYR71 4.7 99.1 1.0 H171 C:21R201 4.8 34.0 0.5 CA C:THR58 4.8 32.4 1.0 N C:ARG68 4.8 56.9 1.0 HG C:LEU56 4.8 46.4 1.0 HB2 C:MET67 4.8 78.0 1.0 HG13 C:VAL7 4.9 30.7 1.0 CG C:LEU56 4.9 38.6 1.0 HD11 C:LEU56 5.0 54.3 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Small Molecule Vinylsulfonamide 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 6 of Crystal Structure of Small Molecule Vinylsulfonamide Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:28.8 occ:0.52 CL2 C:21R201 0.0 28.8 0.5 C15 C:21R201 1.7 16.6 0.5 HG3 C:MET72 2.5 62.0 1.0 HB2 C:TYR71 2.6 69.2 1.0 C13 C:21R201 2.7 20.6 0.5 C17 C:21R201 2.7 28.3 0.5 H171 C:21R201 2.8 34.0 0.5 CL1 C:21R201 3.0 40.7 0.5 HG11 C:VAL7 3.1 30.7 1.0 HB3 C:TYR71 3.2 69.2 1.0 CB C:TYR71 3.3 57.6 1.0 CG C:MET72 3.4 51.6 1.0 H C:MET72 3.4 48.5 1.0 HG2 C:MET72 3.5 62.0 1.0 N C:MET72 3.5 40.4 1.0 C C:TYR71 3.7 49.7 1.0 HA C:ARG68 3.7 63.0 1.0 HA C:MET72 3.8 45.5 1.0 HD23 C:LEU56 3.8 57.9 1.0 HG21 C:THR58 3.8 38.3 1.0 CG1 C:VAL7 3.9 25.6 1.0 HG13 C:VAL7 3.9 30.7 1.0 HG22 C:THR58 4.0 38.3 1.0 C12 C:21R201 4.0 25.9 0.5 C18 C:21R201 4.0 22.6 0.5 CA C:MET72 4.0 38.0 1.0 HE2 C:PHE78 4.0 32.0 1.0 CA C:TYR71 4.1 51.5 1.0 HD21 C:LEU56 4.1 57.9 1.0 O C:ARG68 4.1 46.7 1.0 CB C:MET72 4.1 38.8 1.0 HG21 C:VAL7 4.2 30.8 1.0 HD2 C:TYR71 4.2 95.0 1.0 CD2 C:LEU56 4.3 48.2 1.0 HB2 C:MET72 4.3 46.6 1.0 O C:TYR71 4.3 43.6 1.0 HG12 C:VAL7 4.4 30.7 1.0 CG2 C:THR58 4.4 31.9 1.0 HD22 C:LEU56 4.4 57.9 1.0 CG C:TYR71 4.4 73.8 1.0 C11 C:21R201 4.5 28.4 0.5 SD C:MET72 4.6 48.2 1.0 H C:TYR71 4.6 58.7 1.0 CA C:ARG68 4.6 52.5 1.0 O C:MET67 4.6 53.7 1.0 N C:TYR71 4.7 48.9 1.0 CD2 C:TYR71 4.7 79.2 1.0 H121 C:21R201 4.7 31.1 0.5 C C:ARG68 4.7 50.5 1.0 HG12 C:VAL9 4.8 33.6 1.0 CG2 C:VAL7 4.9 25.7 1.0 HA C:TYR71 4.9 61.8 1.0 H203 C:21R201 4.9 26.1 0.5 HG22 C:VAL7 4.9 30.8 1.0 HG23 C:THR58 4.9 38.3 1.0 CE2 C:PHE78 5.0 26.6 1.0 CB C:VAL7 5.0 23.3 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