Chlorine in PDB 7zyq: Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13

All present enzymatic activity of Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13:
2.7.10.1;

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13, PDB code: 7zyq 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)	46.82 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.89, 79.59, 89.57, 90, 90, 90
R / Rfree (%)	19.8 / 22.3

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13 (pdb code 7zyq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13, PDB code: 7zyq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13


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/V948R in Complex with Reversible Aminopyrimidine 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1104 b:60.3 occ:1.00 O A:HOH1272 3.6 40.2 1.0 NH2 A:ARG803 3.6 43.1 1.0 NH1 A:ARG803 3.7 44.6 1.0 CE A:LYS913 3.9 62.7 1.0 CZ A:ARG803 4.1 45.0 1.0 O A:HOH1257 4.3 39.7 1.0 NZ A:LYS913 4.5 71.5 1.0 CD2 A:LEU799 4.6 37.3 1.0 CD A:LYS913 4.7 57.3 1.0 CG A:LYS913 4.8 52.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Egfr-T790M/V948R in Complex with Reversible Aminopyrimidine 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1105 b:76.0 occ:1.00 OH A:TYR801 3.0 48.4 1.0 O A:ASN808 3.7 61.2 1.0 CE2 A:TYR813 3.9 55.9 1.0 CZ A:TYR801 3.9 47.7 1.0 CE1 A:TYR801 4.1 46.6 1.0 NH1 B:ARG705 4.4 72.2 1.0 CD2 A:TYR813 4.4 51.2 1.0 CG1 A:ILE809 4.6 50.8 1.0 CZ A:TYR813 4.6 60.1 1.0 CB A:HIS805 4.7 48.5 1.0 CG A:HIS805 4.7 49.2 1.0 CD2 A:HIS805 4.8 51.2 1.0 C A:ASN808 4.8 58.8 1.0 O A:HOH1246 4.8 47.2 1.0 OH A:TYR813 4.8 59.4 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