Chlorine 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:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI484, PDB code: 5yxz:

Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl203 b:22.6 occ:1.00 CL A:94C203 0.0 22.6 1.0 C20 A:94C203 1.7 22.8 1.0 C19 A:94C203 2.7 22.4 1.0 C22 A:94C203 2.7 23.0 1.0 C23 A:94C203 3.0 24.1 1.0 CZ A:ARG68 3.3 24.2 1.0 NH1 A:ARG68 3.4 24.1 1.0 C28 A:94C203 3.5 24.9 1.0 NH2 A:ARG68 3.5 23.4 1.0 CB A:THR58 3.5 15.4 1.0 CG2 A:THR58 3.6 16.3 1.0 NE A:ARG68 3.6 24.4 1.0 F29 A:94C203 3.6 25.6 1.0 CE A:MET72 3.7 23.7 1.0 C24 A:94C203 3.7 24.9 1.0 OG1 A:THR58 3.8 15.3 1.0 O A:HOH346 3.9 17.0 1.0 C2 A:94C203 4.0 22.5 1.0 C18 A:94C203 4.0 22.8 1.0 CD A:ARG68 4.1 25.5 1.0 CG1 A:VAL9 4.4 13.4 1.0 C27 A:94C203 4.4 25.2 1.0 C3 A:94C203 4.5 22.9 1.0 C25 A:94C203 4.6 25.3 1.0 O A:GLY60 4.8 23.1 1.0 C9 A:94C203 4.9 21.5 1.0 C26 A:94C203 5.0 25.3 1.0 CA A:THR58 5.0 15.6 1.0 OE1 A:GLU37 5.0 16.6 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.