Fluorine in PDB 6tan: X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 17)

The structure of X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 17), PDB code: 6tan was solved by R.C.Hillig, K.Eis, V.Badock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.77 / 1.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.260, 58.747, 65.634, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 18.3

The structure of X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 17) also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 17) (pdb code 6tan). 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 X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 17), PDB code: 6tan:

Fluorine binding site 1 out of 1 in the X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 17)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 17) within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:33.7 occ:1.00 F27 A:MZN203 0.0 33.7 1.0 C26 A:MZN203 1.3 21.3 1.0 C25 A:MZN203 2.3 27.4 1.0 C21 A:MZN203 2.4 21.2 1.0 C3 A:MZN203 2.7 18.9 1.0 C2 A:MZN203 2.9 18.4 1.0 C24 A:MZN203 3.6 20.8 1.0 C22 A:MZN203 3.6 25.7 1.0 CG1 A:VAL9 3.7 18.6 1.0 CG1 A:ILE100 3.8 18.4 1.0 O A:TYR96 4.0 20.7 1.0 C4 A:MZN203 4.0 18.8 1.0 CE A:MET72 4.1 18.7 1.0 C23 A:MZN203 4.1 25.0 1.0 SD A:MET72 4.1 22.8 1.0 CB A:GLN99 4.1 26.1 1.0 N1 A:MZN203 4.2 22.9 1.0 CB A:VAL9 4.3 15.4 1.0 CD1 A:TYR96 4.3 26.5 1.0 O6 A:MZN203 4.5 20.4 1.0 CD1 A:ILE100 4.5 18.3 1.0 NE2 A:GLN99 4.6 45.0 1.0 N A:ILE100 4.6 21.1 1.0 CA A:TYR96 4.7 21.3 1.0 CB A:TYR96 4.7 22.2 1.0 C5 A:MZN203 4.7 17.8 1.0 CG2 A:VAL9 4.7 16.4 1.0 O28 A:MZN203 4.7 36.5 1.0 C A:TYR96 4.7 20.4 1.0 CD A:GLN99 4.8 35.6 1.0 C A:GLN99 4.9 24.0 1.0 CG A:TYR96 4.9 21.4 1.0

J.Mortier, A.Friberg, V.Badock, D.Moosmayer, J.Schroeder, P.Steigemann, F.Siegel, S.Gradl, M.Bauser, R.C.Hillig, H.Briem, K.Eis, B.Bader, D.Nguyen, C.D.Christ. Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders For Kras G12C Chemmedchem 2020.
ISSN: ESSN 1860-7187
DOI: 10.1002/CMDC.201900727