Fluorine in PDB 6z4b: Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045

All present enzymatic activity of Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045:
2.7.10.1;

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045, PDB code: 6z4b 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)	44.60 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.200, 79.700, 89.200, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 25.1

The binding sites of Fluorine atom in the Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045 (pdb code 6z4b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045, PDB code: 6z4b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:49.4 occ:1.00 F06 A:9LL1102 0.0 49.4 1.0 C05 A:9LL1102 1.4 49.0 1.0 C07 A:9LL1102 2.4 48.9 1.0 C04 A:9LL1102 2.5 49.7 1.0 C A:ARG776 3.0 45.5 1.0 N A:LEU777 3.1 46.4 1.0 N A:ARG776 3.2 45.4 1.0 C A:CYS775 3.3 46.5 1.0 CA A:ARG776 3.3 45.5 1.0 O A:ARG776 3.4 45.2 1.0 O A:CYS775 3.5 47.5 1.0 CB A:CYS775 3.6 49.5 1.0 C08 A:9LL1102 3.7 49.7 1.0 C03 A:9LL1102 3.7 50.4 1.0 CA A:LEU777 3.8 46.3 1.0 CA A:CYS775 4.1 47.2 1.0 SD A:MET790 4.1 57.4 1.0 C02 A:9LL1102 4.2 49.5 1.0 CB A:LEU777 4.3 47.3 1.0 OG1 A:THR854 4.7 44.6 1.0 O A:MET766 4.8 50.7 1.0 CG A:MET790 4.8 56.1 1.0 C10 A:9LL1102 4.9 50.2 1.0 CB A:ARG776 4.9 45.7 1.0 C09 A:9LL1102 4.9 50.9 1.0 CE A:MET790 4.9 57.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Egfr-T790M/V948R in Complex with Osimertinib and EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1102 b:56.4 occ:1.00 F06 B:9LL1102 0.0 56.4 1.0 C05 B:9LL1102 1.4 55.9 1.0 C07 B:9LL1102 2.4 55.6 1.0 C04 B:9LL1102 2.5 55.4 1.0 N B:LEU777 3.0 54.0 1.0 C B:ARG776 3.1 55.1 1.0 N B:ARG776 3.4 57.1 1.0 C B:CYS775 3.5 56.0 1.0 CA B:ARG776 3.5 56.7 1.0 CA B:LEU777 3.6 53.1 1.0 O B:ARG776 3.6 54.8 1.0 O B:CYS775 3.6 57.3 1.0 C08 B:9LL1102 3.7 55.5 1.0 C03 B:9LL1102 3.7 55.2 1.0 CB B:CYS775 3.7 51.1 1.0 CB B:LEU777 4.0 52.8 1.0 SD B:MET790 4.0 57.4 1.0 C02 B:9LL1102 4.2 55.0 1.0 CA B:CYS775 4.3 52.3 1.0 CG B:MET766 4.5 64.0 1.0 CD1 B:LEU777 4.6 50.9 1.0 O B:MET766 4.6 60.8 1.0 CB B:MET790 4.9 51.8 1.0 C10 B:9LL1102 4.9 55.8 1.0 C09 B:9LL1102 4.9 55.5 1.0 CG B:LEU777 4.9 52.2 1.0

J.Niggenaber, L.Heyden, T.Grabe, M.P.Mueller, J.Lategahn, D.Rauh. Complex Crystal Structures of Egfr with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00472