Chlorine in PDB 5v6v: Crystal Structure of Small Molecule Aziridine 3 Covalently Bound to K- Ras G12C

The structure of Crystal Structure of Small Molecule Aziridine 3 Covalently Bound to K- Ras G12C, PDB code: 5v6v was solved by L.M.Mcgregor, M.Jenkins, C.Kerwin, J.E.Burke, K.M.Shokat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.43 / 1.72
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	33.230, 39.170, 62.340, 77.34, 81.44, 76.86
R / Rfree (%)	16.8 / 20.2

The structure of Crystal Structure of Small Molecule Aziridine 3 Covalently Bound to K- Ras G12C also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Calcium	(Ca)	6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Small Molecule Aziridine 3 Covalently Bound to K- Ras G12C (pdb code 5v6v). 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 Aziridine 3 Covalently Bound to K- Ras G12C, PDB code: 5v6v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Small Molecule Aziridine 3 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 Aziridine 3 Covalently Bound to K- Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:29.1 occ:1.00 CL A:8YA204 0.0 29.1 1.0 C02 A:8YA204 1.8 22.2 1.0 C33 A:8YA204 2.7 24.1 1.0 C03 A:8YA204 2.8 22.4 1.0 H331 A:8YA204 2.8 28.9 1.0 H132 A:8YA204 3.0 28.7 1.0 HE1 A:HIS95 3.1 38.8 1.0 HH A:TYR64 3.2 50.3 1.0 C04 A:8YA204 3.2 22.6 1.0 O A:HOH445 3.3 35.2 1.0 HE2 A:TYR64 3.3 30.7 1.0 HE1 A:TYR96 3.3 32.4 1.0 HG3 A:GLN99 3.4 21.8 1.0 C12 A:8YA204 3.6 29.2 1.0 HD1 A:TYR96 3.6 32.0 1.0 CE1 A:HIS95 3.6 32.3 1.0 C13 A:8YA204 3.6 23.9 1.0 CE1 A:TYR96 3.7 27.0 1.0 CD1 A:TYR96 3.8 26.6 1.0 OH A:TYR64 3.9 41.9 1.0 H131 A:8YA204 3.9 28.7 1.0 CE2 A:TYR64 4.0 25.6 1.0 C05 A:8YA204 4.0 22.6 1.0 HB2 A:GLN99 4.0 22.0 1.0 C14 A:8YA204 4.0 23.9 1.0 C32 A:8YA204 4.1 23.1 1.0 HA A:TYR96 4.2 18.8 1.0 CG A:GLN99 4.3 18.2 1.0 ND1 A:HIS95 4.3 37.4 1.0 H312 A:8YA204 4.3 42.7 1.0 CZ A:TYR64 4.3 28.8 1.0 HD1 A:HIS95 4.3 44.9 1.0 NE2 A:HIS95 4.3 30.5 1.0 HB3 A:GLN99 4.4 22.0 1.0 H133 A:8YA204 4.5 28.7 1.0 CB A:GLN99 4.5 18.3 1.0 C16 A:8YA204 4.6 25.1 1.0 H061 A:8YA204 4.6 30.0 1.0 HG2 A:GLN99 4.6 21.8 1.0 H311 A:8YA204 4.6 42.7 1.0 CZ A:TYR96 4.6 26.1 1.0 C06 A:8YA204 4.6 25.0 1.0 C11 A:8YA204 4.6 24.9 1.0 CG A:TYR96 4.9 16.9 1.0 C31 A:8YA204 4.9 35.6 1.0 C09 A:8YA204 4.9 25.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Small Molecule Aziridine 3 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 Aziridine 3 Covalently Bound to K- Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl207 b:31.1 occ:1.00 CL B:8YA207 0.0 31.1 1.0 C02 B:8YA207 1.8 30.4 1.0 C03 B:8YA207 2.7 24.4 1.0 C33 B:8YA207 2.8 25.7 1.0 H331 B:8YA207 2.9 30.8 1.0 H133 B:8YA207 2.9 32.5 1.0 HD1 B:TYR96 3.0 38.2 1.0 C04 B:8YA207 3.1 26.1 1.0 HG3 B:GLN99 3.2 20.1 1.0 HE1 B:TYR96 3.2 41.5 1.0 O B:HOH405 3.4 34.1 1.0 C13 B:8YA207 3.5 27.1 1.0 C12 B:8YA207 3.5 26.2 1.0 CD1 B:TYR96 3.6 31.8 1.0 H131 B:8YA207 3.6 32.5 1.0 OH B:TYR64 3.6 23.7 0.5 CE1 B:TYR96 3.7 34.6 1.0 NE2 B:HIS95 3.8 24.9 1.0 HB2 B:GLN99 3.9 20.0 1.0 HD2 B:HIS95 3.9 36.5 1.0 HA B:TYR96 3.9 20.4 1.0 HH B:TYR64 3.9 28.5 0.5 CG B:GLN99 4.0 16.7 1.0 C14 B:8YA207 4.0 29.2 1.0 C05 B:8YA207 4.0 27.4 1.0 CD2 B:HIS95 4.1 30.4 1.0 C32 B:8YA207 4.1 23.9 1.0 HE1 B:TYR64 4.1 24.4 0.5 HG2 B:GLN99 4.2 20.1 1.0 HB3 B:GLN99 4.3 20.0 1.0 CB B:GLN99 4.3 16.7 1.0 H132 B:8YA207 4.3 32.5 1.0 CZ B:TYR64 4.3 19.6 0.5 H221 B:8YA207 4.4 40.6 1.0 CE1 B:TYR64 4.5 20.3 0.5 C11 B:8YA207 4.5 25.8 1.0 C16 B:8YA207 4.6 25.8 1.0 H061 B:8YA207 4.7 39.0 1.0 C06 B:8YA207 4.7 32.5 1.0 CG B:TYR96 4.7 20.7 1.0 CE1 B:HIS95 4.8 28.5 1.0 CA B:TYR96 4.8 17.0 1.0 CZ B:TYR96 4.9 32.4 1.0 C09 B:8YA207 5.0 30.3 1.0

L.M.Mcgregor, M.L.Jenkins, C.Kerwin, J.E.Burke, K.M.Shokat. Expanding the Scope of Electrophiles Capable of Targeting K-Ras Oncogenes. Biochemistry V. 56 3178 2017.
ISSN: ISSN 1520-4995
PubMed: 28621541
DOI: 10.1021/ACS.BIOCHEM.7B00271