Fluorine in PDB 7a2a: Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001

All present enzymatic activity of Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001:
2.7.10.1;

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001, PDB code: 7a2a 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)	47.84 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.180, 83.730, 92.340, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 21.7

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001 (pdb code 7a2a). 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 Spebrutinib and EAI001, PDB code: 7a2a:
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 Spebrutinib and EAI001


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 Spebrutinib and EAI001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:42.3 occ:1.00 F31 A:7G91102 0.0 42.3 1.0 C1 A:7G91102 1.4 38.2 1.0 C6 A:7G91102 2.4 40.5 1.0 C2 A:7G91102 2.4 37.3 1.0 N19 A:7G91102 2.7 46.6 1.0 N15 A:57N1101 3.0 44.2 1.0 CE A:MET790 3.0 46.6 1.0 O A:HOH1221 3.1 45.7 1.0 C16 A:57N1101 3.2 44.5 1.0 N5 A:7G91102 3.6 43.4 1.0 N3 A:7G91102 3.6 42.4 1.0 CD1 A:LEU844 3.7 35.7 1.0 C14 A:57N1101 4.0 43.0 1.0 C4 A:7G91102 4.0 43.4 1.0 CB A:ALA743 4.0 39.5 1.0 O A:HOH1212 4.1 55.5 1.0 C20 A:7G91102 4.2 45.5 1.0 C17 A:57N1101 4.4 44.3 1.0 CG A:MET790 4.4 46.3 1.0 SD A:MET790 4.4 49.6 1.0 N12 A:57N1101 4.7 42.6 1.0 CG1 A:VAL726 4.8 41.5 1.0 C21 A:7G91102 4.9 47.3 1.0 S18 A:57N1101 4.9 41.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Egfr-T790M/V948R in Complex with Spebrutinib and EAI001


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 Spebrutinib and EAI001 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1102 b:41.5 occ:1.00 F31 B:7G91102 0.0 41.5 1.0 C1 B:7G91102 1.4 36.7 1.0 C2 B:7G91102 2.4 36.8 1.0 C6 B:7G91102 2.4 36.2 1.0 N19 B:7G91102 2.8 44.3 1.0 CE B:MET790 2.9 51.3 1.0 O B:HOH1211 2.9 50.4 1.0 N15 B:57N1101 3.1 36.5 1.0 C16 B:57N1101 3.3 36.0 1.0 N3 B:7G91102 3.5 41.8 1.0 N5 B:7G91102 3.6 38.3 1.0 CD1 B:LEU844 3.6 38.7 1.0 CB B:ALA743 4.0 43.5 1.0 C4 B:7G91102 4.0 41.8 1.0 SD B:MET790 4.1 54.6 1.0 C14 B:57N1101 4.1 36.3 1.0 CG B:MET790 4.2 46.7 1.0 C20 B:7G91102 4.2 49.9 1.0 C17 B:57N1101 4.4 37.1 1.0 CG1 B:VAL726 4.7 44.3 1.0 N12 B:57N1101 4.8 38.7 1.0 S18 B:57N1101 5.0 41.1 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