Fluorine in PDB 6z4d: Crystal Structure of Egfr-T790M/V948R in Complex with Mavelertinib and EAI001

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

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Mavelertinib and EAI001, PDB code: 6z4d 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)	47.79 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.610, 83.900, 89.270, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 22.1

The binding sites of Fluorine atom in the Crystal Structure of Egfr-T790M/V948R in Complex with Mavelertinib and EAI001 (pdb code 6z4d). 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 Mavelertinib and EAI001, PDB code: 6z4d:
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 Mavelertinib 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 Mavelertinib and EAI001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:49.1 occ:1.00 F25 A:8BS1101 0.0 49.1 1.0 C2 A:8BS1101 1.4 48.7 1.0 C1 A:8BS1101 2.2 50.9 1.0 C3 A:8BS1101 2.5 45.6 1.0 C5 A:8BS1101 2.7 50.0 1.0 N4 A:8BS1101 2.9 46.7 1.0 CA A:GLY719 3.0 46.9 1.0 N A:GLY719 3.4 45.6 1.0 C A:GLY719 3.5 45.6 1.0 CB A:VAL726 3.5 45.1 1.0 N26 A:8BS1101 3.5 54.9 1.0 O A:GLY719 3.7 43.7 1.0 CG2 A:VAL726 3.8 44.7 1.0 C A:LEU718 3.9 47.3 1.0 O A:LEU718 4.0 48.9 1.0 CZ A:PHE723 4.2 68.1 1.0 C6 A:8BS1101 4.2 41.8 1.0 CG1 A:VAL726 4.2 45.4 1.0 N A:SER720 4.3 44.8 1.0 CB A:LEU718 4.5 45.2 1.0 CA A:VAL726 4.7 43.5 1.0 C27 A:8BS1101 4.7 55.7 1.0 N A:VAL726 4.8 41.1 1.0 CE1 A:PHE723 4.8 67.5 1.0 O A:VAL726 4.8 42.1 1.0 CA A:LEU718 4.9 43.4 1.0 O A:HOH1272 4.9 57.4 1.0 N11 A:8BS1101 4.9 40.1 1.0 O30 A:8BS1101 4.9 61.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Egfr-T790M/V948R in Complex with Mavelertinib 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 Mavelertinib and EAI001 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:47.8 occ:1.00 F25 B:8BS1101 0.0 47.8 1.0 C2 B:8BS1101 1.4 45.1 1.0 C1 B:8BS1101 2.2 42.7 1.0 C3 B:8BS1101 2.5 40.9 1.0 C5 B:8BS1101 2.7 42.1 1.0 N4 B:8BS1101 2.9 40.1 1.0 CA B:GLY719 3.2 60.6 1.0 N B:GLY719 3.2 52.9 1.0 C B:GLY719 3.2 65.2 1.0 C B:LEU718 3.4 52.2 1.0 O B:LEU718 3.5 52.9 1.0 N26 B:8BS1101 3.5 42.4 1.0 O B:GLY719 3.6 64.3 1.0 N B:SER720 3.7 75.9 1.0 CB B:VAL726 3.7 41.1 1.0 CB B:LEU718 3.9 49.9 1.0 C6 B:8BS1101 4.1 33.9 1.0 CG2 B:VAL726 4.1 40.1 1.0 C B:SER720 4.2 92.5 1.0 CG1 B:VAL726 4.3 43.5 1.0 CA B:LEU718 4.3 47.9 1.0 O B:SER720 4.4 89.6 1.0 CA B:SER720 4.5 84.5 1.0 N B:GLY721 4.5 0.1 1.0 O B:VAL726 4.6 35.5 1.0 C27 B:8BS1101 4.7 44.5 1.0 CA B:VAL726 4.7 41.2 1.0 N11 B:8BS1101 4.9 33.0 1.0 O30 B:8BS1101 4.9 48.5 1.0 N B:VAL726 4.9 42.0 1.0 N7 B:8BS1101 5.0 38.8 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