Fluorine in PDB 6tam: X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 3)

The structure of X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 3), PDB code: 6tam was solved by A.Friberg, D.Nguyen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.83 / 1.64
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.144, 58.522, 66.141, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.1

The structure of X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 3) 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 3) (pdb code 6tam). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 3), PDB code: 6tam:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 3)


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 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:41.3 occ:1.00 F28 A:MZQ203 0.0 41.3 1.0 C25 A:MZQ203 1.3 38.6 1.0 C24 A:MZQ203 2.3 36.8 1.0 C26 A:MZQ203 2.4 37.6 1.0 CB A:VAL103 3.0 52.6 1.0 CG2 A:VAL103 3.2 53.4 1.0 O A:GLN99 3.2 37.3 1.0 CG1 A:VAL103 3.4 52.9 1.0 CB A:MET72 3.4 33.6 1.0 CA A:ILE100 3.5 34.7 1.0 C22 A:MZQ203 3.6 35.6 1.0 C27 A:MZQ203 3.6 36.9 1.0 C A:GLN99 3.7 37.5 1.0 N A:ILE100 3.8 35.3 1.0 SD A:MET72 3.8 34.3 1.0 CG A:MET72 3.9 34.9 1.0 C21 A:MZQ203 4.1 34.8 1.0 O A:ILE100 4.3 35.2 1.0 CG1 A:ILE100 4.3 31.8 1.0 C A:ILE100 4.4 37.1 1.0 CA A:VAL103 4.4 53.3 1.0 CB A:ILE100 4.4 32.8 1.0 F23 A:MZQ203 4.7 35.3 1.0 CB A:GLN99 4.7 41.7 1.0 CA A:MET72 4.7 32.9 1.0 N A:VAL103 4.7 52.6 1.0 CA A:GLN99 4.8 39.3 1.0 CE2 A:PHE78 4.9 23.0 1.0 C A:MET72 4.9 34.2 1.0 CG2 A:ILE100 5.0 33.0 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Human K-Ras G12C in Complex with Covalent Isoquinolinone Inhibitor (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:35.3 occ:1.00 F23 A:MZQ203 0.0 35.3 1.0 C22 A:MZQ203 1.4 35.6 1.0 C24 A:MZQ203 2.3 36.8 1.0 C21 A:MZQ203 2.4 34.8 1.0 C19 A:MZQ203 2.8 32.1 1.0 C20 A:MZQ203 2.9 33.6 1.0 O A:TYR96 3.5 28.6 1.0 C25 A:MZQ203 3.6 38.6 1.0 C27 A:MZQ203 3.7 36.9 1.0 CG1 A:VAL9 3.7 23.4 1.0 CD1 A:TYR96 3.8 28.0 1.0 CB A:GLN99 3.9 41.7 1.0 CA A:TYR96 3.9 28.7 1.0 CB A:TYR96 3.9 27.6 1.0 C4 A:MZQ203 4.0 31.4 1.0 CG1 A:ILE100 4.1 31.8 1.0 CB A:VAL9 4.1 22.8 1.0 C A:TYR96 4.1 28.6 1.0 C26 A:MZQ203 4.1 37.6 1.0 C1 A:MZQ203 4.2 34.0 1.0 CG A:TYR96 4.3 27.2 1.0 NE2 A:GLN99 4.4 47.5 1.0 O18 A:MZQ203 4.4 30.0 1.0 CE A:MET72 4.5 34.8 1.0 CD A:GLN99 4.5 46.1 1.0 CG2 A:VAL9 4.5 22.7 1.0 CD1 A:ILE100 4.6 30.6 1.0 N A:ILE100 4.7 35.3 1.0 SD A:MET72 4.7 34.3 1.0 F28 A:MZQ203 4.7 41.3 1.0 C5 A:MZQ203 4.7 30.6 1.0 CG A:GLN99 4.8 45.2 1.0 CE1 A:TYR96 4.8 28.5 1.0 OE1 A:GLN99 4.8 47.7 1.0 C A:GLN99 4.9 37.5 1.0 CA A:GLN99 5.0 39.3 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