Chlorine in PDB 5yy1: Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI739

The structure of Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI739, PDB code: 5yy1 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)	44.77 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.391, 51.730, 89.242, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.5

The structure of Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI739 also contains other interesting chemical elements:

Fluorine	(F)	4 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 JBI739 (pdb code 5yy1). 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 JBI739, PDB code: 5yy1:

Chlorine binding site 1 out of 1 in the Co-Crystal Structure of Kras (G12C) Covalently Bound with Quinazoline Based Inhibitor JBI739


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 JBI739 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:29.2 occ:1.00 CL A:94F203 0.0 29.2 1.0 C20 A:94F203 1.7 29.5 1.0 C22 A:94F203 2.7 29.8 1.0 C19 A:94F203 2.7 29.1 1.0 C23 A:94F203 3.0 31.4 1.0 F27 A:94F203 3.3 31.9 1.0 NE A:ARG68 3.3 33.5 1.0 CD A:ARG68 3.4 35.1 1.0 C32 A:94F203 3.5 31.5 1.0 C24 A:94F203 3.7 32.0 1.0 SD A:MET72 3.7 35.3 1.0 CZ A:ARG68 3.8 34.5 1.0 CG A:ARG68 3.8 35.3 1.0 CE A:MET72 3.9 35.2 1.0 CG A:MET72 3.9 35.5 1.0 C2 A:94F203 4.0 29.4 1.0 C18 A:94F203 4.0 29.1 1.0 C25 A:94F203 4.0 32.9 1.0 CG2 A:THR58 4.0 22.1 1.0 CB A:THR58 4.3 22.7 1.0 NH1 A:ARG68 4.3 33.6 1.0 NH2 A:ARG68 4.3 34.2 1.0 C31 A:94F203 4.5 32.2 1.0 C3 A:94F203 4.5 29.4 1.0 C29 A:94F203 4.6 32.5 1.0 OG1 A:THR58 4.7 22.7 1.0 O A:HOH306 4.8 38.9 1.0 F26 A:94F203 4.9 34.8 1.0 O A:HOH358 4.9 21.8 1.0 C30 A:94F203 4.9 32.4 1.0 F28 A:94F203 4.9 33.5 1.0 C9 A:94F203 5.0 28.6 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 JBI739 To Be Published.