Chlorine in PDB 7zym: Crystal Structure of Egfr-T790M/C797S in Complex with Brigatinib

All present enzymatic activity of Crystal Structure of Egfr-T790M/C797S in Complex with Brigatinib:
2.7.10.1;

The structure of Crystal Structure of Egfr-T790M/C797S in Complex with Brigatinib, PDB code: 7zym was solved by J.Niggenaber, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.18 / 2.50
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	146.1, 146.1, 146.1, 90, 90, 90
R / Rfree (%)	19.2 / 22.4

The binding sites of Chlorine atom in the Crystal Structure of Egfr-T790M/C797S in Complex with Brigatinib (pdb code 7zym). 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 Crystal Structure of Egfr-T790M/C797S in Complex with Brigatinib, PDB code: 7zym:

Chlorine binding site 1 out of 1 in the Crystal Structure of Egfr-T790M/C797S in Complex with Brigatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Egfr-T790M/C797S in Complex with Brigatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:62.8 occ:1.00 CL A:6GY1101 0.0 62.8 1.0 C1 A:6GY1101 1.8 59.3 1.0 C2 A:6GY1101 2.8 60.0 1.0 C6 A:6GY1101 2.8 58.4 1.0 N29 A:6GY1101 3.0 62.7 1.0 CE A:MET790 3.4 72.7 1.0 SD A:MET790 3.6 72.1 1.0 O41 A:6GY1101 3.7 66.0 1.0 N3 A:6GY1101 4.0 59.4 1.0 N5 A:6GY1101 4.0 57.2 1.0 CB A:ALA743 4.0 55.9 1.0 CB A:MET790 4.1 57.1 1.0 CD1 A:LEU844 4.3 60.6 1.0 C4 A:6GY1101 4.5 58.7 1.0 C30 A:6GY1101 4.5 64.2 1.0 CG A:MET790 4.5 61.8 1.0 CG1 A:VAL726 4.8 63.9 1.0 CG2 A:THR854 4.8 83.0 1.0 O A:GLN791 4.8 55.2 1.0 P1 A:6GY1101 4.9 66.3 1.0

T.Grabe, K.Jeyakumar, J.Niggenaber, T.Schulz, S.Koska, S.Kleinbolting, M.E.Beck, M.P.Muller, D.Rauh. Addressing the Osimertinib Resistance Mutation Egfr-L858R/C797S with Reversible Aminopyrimidines Acs Med.Chem.Lett. 2023.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.2C00514