Fluorine in PDB 5yxz: Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484

The structure of Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484, PDB code: 5yxz was solved by S.Swaminathan, M.K.Thakur, S.Kandan, A.Gautam, M.Kanavalli, P.Simhadri, R.Gosu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.11 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.604, 53.089, 69.106, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.7

The structure of Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484 (pdb code 5yxz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484, PDB code: 5yxz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:25.6 occ:1.00 F29 A:94C203 0.0 25.6 1.0 C28 A:94C203 1.3 24.9 1.0 C27 A:94C203 2.3 25.2 1.0 C23 A:94C203 2.4 24.1 1.0 C22 A:94C203 2.9 23.0 1.0 CD1 A:TYR96 3.2 18.9 1.0 CG1 A:VAL9 3.4 13.4 1.0 C20 A:94C203 3.4 22.8 1.0 C26 A:94C203 3.6 25.3 1.0 C24 A:94C203 3.6 24.9 1.0 CL A:94C203 3.6 22.6 1.0 C2 A:94C203 3.6 22.5 1.0 CB A:VAL9 3.7 13.5 1.0 CE1 A:TYR96 3.9 18.4 1.0 F1 A:94C203 3.9 22.7 1.0 C25 A:94C203 4.1 25.3 1.0 CG2 A:VAL9 4.1 13.7 1.0 CG A:TYR96 4.2 18.9 1.0 O A:TYR96 4.3 20.3 1.0 CB A:TYR96 4.4 19.3 1.0 CG1 A:ILE100 4.4 23.2 1.0 C19 A:94C203 4.5 22.4 1.0 CA A:TYR96 4.5 19.6 1.0 CE A:MET72 4.5 23.7 1.0 CB A:GLN99 4.6 24.0 1.0 C3 A:94C203 4.7 22.9 1.0 O A:HOH346 4.7 17.0 1.0 CD1 A:ILE100 4.9 22.4 1.0 C A:TYR96 4.9 20.0 1.0

Fluorine binding site 2 out of 2 in the Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:22.7 occ:1.00 F1 A:94C203 0.0 22.7 1.0 C2 A:94C203 1.3 22.5 1.0 C3 A:94C203 2.3 22.9 1.0 C22 A:94C203 2.3 23.0 1.0 N4 A:94C203 2.7 22.4 1.0 C23 A:94C203 2.8 24.1 1.0 C24 A:94C203 3.3 24.9 1.0 CG A:GLN99 3.3 25.4 1.0 NE2 A:HIS95 3.3 20.9 1.0 CG A:GLU62 3.4 28.1 1.0 C28 A:94C203 3.6 24.9 1.0 C20 A:94C203 3.6 22.8 1.0 C18 A:94C203 3.6 22.8 1.0 CB A:GLN99 3.7 24.0 1.0 CE1 A:HIS95 3.9 21.8 1.0 OE1 A:GLU62 3.9 31.1 1.0 F29 A:94C203 3.9 25.6 1.0 CB A:GLU62 4.0 26.7 1.0 C5 A:94C203 4.0 23.0 1.0 CD A:GLU62 4.0 30.1 1.0 C19 A:94C203 4.1 22.4 1.0 CD2 A:HIS95 4.1 21.4 1.0 CD A:GLN99 4.3 28.6 1.0 C25 A:94C203 4.3 25.3 1.0 CA A:GLU62 4.3 26.6 1.0 CE1 A:TYR96 4.4 18.4 1.0 CD1 A:TYR96 4.5 18.9 1.0 C27 A:94C203 4.5 25.2 1.0 C7 A:94C203 4.7 22.9 1.0 ND1 A:HIS95 4.8 21.2 1.0 C26 A:94C203 4.8 25.3 1.0 NE2 A:GLN99 4.9 29.5 1.0 N6 A:94C203 4.9 22.8 1.0 OE1 A:GLN99 4.9 31.1 1.0 CG A:HIS95 5.0 20.3 1.0

S.Swaminathan, M.K.Thakur, S.Kandan, A.Gautam, M.Kanavalli, P.Simhadri, R.Gosu. Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484 To Be Published.