Fluorine in PDB 5v6s: Crystal Structure of Small Molecule Acrylamide 1 Covalently Bound to K-Ras G12C

The structure of Crystal Structure of Small Molecule Acrylamide 1 Covalently Bound to K-Ras G12C, PDB code: 5v6s 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)	58.24 / 1.70
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	41.070, 41.070, 349.446, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 20.4

The structure of Crystal Structure of Small Molecule Acrylamide 1 Covalently Bound to K-Ras G12C also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Small Molecule Acrylamide 1 Covalently Bound to K-Ras G12C (pdb code 5v6s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Small Molecule Acrylamide 1 Covalently Bound to K-Ras G12C, PDB code: 5v6s:

Fluorine binding site 1 out of 1 in the Crystal Structure of Small Molecule Acrylamide 1 Covalently Bound to K-Ras G12C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Small Molecule Acrylamide 1 Covalently Bound to K-Ras G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:14.4 occ:1.00 F15 A:8YD203 0.0 14.4 1.0 C14 A:8YD203 1.4 13.0 1.0 C16 A:8YD203 2.4 13.3 1.0 C03 A:8YD203 2.4 13.4 1.0 HG3 A:GLN99 2.5 21.1 1.0 N17 A:8YD203 2.7 11.7 1.0 C04 A:8YD203 2.8 12.8 1.0 H131 A:8YD203 2.9 15.4 1.0 OH A:TYR64 3.2 26.6 1.0 NE2 A:HIS95 3.2 12.8 1.0 C12 A:8YD203 3.2 12.5 1.0 C13 A:8YD203 3.3 12.8 1.0 H133 A:8YD203 3.3 15.4 1.0 CG A:GLN99 3.4 17.5 1.0 HE1 A:TYR64 3.5 22.1 1.0 HB3 A:GLN99 3.6 15.3 1.0 C31 A:8YD203 3.6 12.9 1.0 HB2 A:GLN99 3.6 15.3 1.0 C02 A:8YD203 3.6 13.5 1.0 HH A:TYR64 3.7 31.9 1.0 C05 A:8YD203 3.7 12.9 1.0 CB A:GLN99 3.8 12.8 1.0 CE1 A:HIS95 3.8 13.2 1.0 HG3 A:GLU62 3.8 19.9 1.0 HE1 A:HIS95 3.8 15.9 1.0 HG2 A:GLN99 4.0 21.1 1.0 CZ A:TYR64 4.0 21.5 1.0 CE1 A:TYR64 4.0 18.4 1.0 C18 A:8YD203 4.1 15.2 1.0 HE1 A:TYR96 4.1 12.7 1.0 C32 A:8YD203 4.1 13.8 1.0 CD2 A:HIS95 4.1 11.9 1.0 HD1 A:TYR96 4.2 15.5 1.0 H132 A:8YD203 4.3 15.4 1.0 CD A:GLN99 4.3 20.1 1.0 C11 A:8YD203 4.3 13.9 1.0 HD2 A:HIS95 4.3 14.3 1.0 H061 A:8YD203 4.4 18.0 1.0 C06 A:8YD203 4.4 15.0 1.0 CE1 A:TYR96 4.5 10.6 1.0 HA A:TYR96 4.5 13.7 1.0 CD1 A:TYR96 4.5 12.9 1.0 H181 A:8YD203 4.6 18.2 1.0 C09 A:8YD203 4.7 12.9 1.0 C20 A:8YD203 4.7 14.6 1.0 OE2 A:GLU62 4.7 18.4 1.0 OE1 A:GLN99 4.7 17.4 1.0 CG A:GLU62 4.7 16.5 1.0 ND1 A:HIS95 4.9 12.5 1.0 H111 A:8YD203 4.9 16.7 1.0 N19 A:8YD203 4.9 15.8 1.0 C10 A:8YD203 4.9 13.9 1.0 CD A:GLU62 5.0 15.9 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