Fluorine in PDB 6lub: Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163

All present enzymatic activity of Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163:
2.7.10.1;

The structure of Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163, PDB code: 6lub was solved by H.Kawauchi, T.A.Fukami, S.Sato, M.Endo, T.Torizawa, K.Kashima, T.Chiba, H.Sakamoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.15 / 2.32
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	144.299, 144.299, 144.299, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.6

The binding sites of Fluorine atom in the Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163 (pdb code 6lub). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163, PDB code: 6lub:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163


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(L858R/T790M/C797S) in Complex with CH7233163 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:85.2 occ:1.00 F45 A:EUX1101 0.0 85.2 1.0 C44 A:EUX1101 1.3 88.2 1.0 F46 A:EUX1101 2.1 95.5 1.0 F47 A:EUX1101 2.1 84.1 1.0 C43 A:EUX1101 2.3 82.6 1.0 O42 A:EUX1101 2.7 80.7 1.0 O A:PRO794 2.9 63.3 1.0 CA A:PRO794 3.1 55.9 1.0 C A:PRO794 3.4 61.7 1.0 CB A:PRO794 3.8 54.8 1.0 CD1 A:LEU792 4.0 48.2 1.0 C28 A:EUX1101 4.1 81.2 1.0 CG A:LEU792 4.2 48.6 1.0 N A:PRO794 4.2 56.1 1.0 CD2 A:LEU792 4.2 49.9 1.0 O A:MET793 4.2 54.0 1.0 C18 A:EUX1101 4.5 79.1 1.0 C A:MET793 4.5 54.9 1.0 N A:PHE795 4.6 58.2 1.0 CG A:PRO794 4.7 51.2 1.0 C27 A:EUX1101 4.9 81.5 1.0 C29 A:EUX1101 4.9 85.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163


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(L858R/T790M/C797S) in Complex with CH7233163 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:95.5 occ:1.00 F46 A:EUX1101 0.0 95.5 1.0 C44 A:EUX1101 1.3 88.2 1.0 F45 A:EUX1101 2.1 85.2 1.0 F47 A:EUX1101 2.1 84.1 1.0 C43 A:EUX1101 2.3 82.6 1.0 O42 A:EUX1101 3.6 80.7 1.0 O A:PRO794 3.8 63.3 1.0 CE A:LYS728 4.4 83.5 1.0 NZ A:LYS728 4.5 93.7 1.0 C28 A:EUX1101 4.7 81.2 1.0 C A:PRO794 4.8 61.7 1.0 CA A:PRO794 4.9 55.9 1.0 CD2 A:LEU718 4.9 68.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Egfr(L858R/T790M/C797S) in Complex with CH7233163 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:84.1 occ:1.00 F47 A:EUX1101 0.0 84.1 1.0 C44 A:EUX1101 1.3 88.2 1.0 F45 A:EUX1101 2.1 85.2 1.0 F46 A:EUX1101 2.1 95.5 1.0 C43 A:EUX1101 2.4 82.6 1.0 O42 A:EUX1101 2.8 80.7 1.0 CD2 A:LEU718 3.2 68.5 1.0 CE A:LYS728 3.6 83.5 1.0 C28 A:EUX1101 3.9 81.2 1.0 CD1 A:LEU718 3.9 66.5 1.0 CB A:LYS728 4.1 61.1 1.0 CD1 A:LEU792 4.1 48.2 1.0 CG A:LYS728 4.1 66.3 1.0 CG A:LEU718 4.2 72.1 1.0 NZ A:LYS728 4.4 93.7 1.0 CD A:LYS728 4.5 75.6 1.0 C29 A:EUX1101 4.6 85.7 1.0 CD2 A:LEU792 4.7 49.9 1.0 O A:PRO794 4.7 63.3 1.0 C27 A:EUX1101 4.7 81.5 1.0 C18 A:EUX1101 4.8 79.1 1.0 CG A:LEU792 4.8 48.6 1.0

K.Kashima, H.Kawauchi, H.Tanimura, Y.Tachibana, T.Chiba, T.Torizawa, H.Sakamoto. CH7233163 Overcomes Osimertinib Resistant Egfr-DEL19/T790M/C797S Mutation. Mol.Cancer Ther. 2020.
ISSN: ESSN 1538-8514
PubMed: 32943545
DOI: 10.1158/1535-7163.MCT-20-0229