Fluorine in PDB 6jrj: The Structure of Co-Crystals of 8R-B-Egfr T790M/C797S Complex

All present enzymatic activity of The Structure of Co-Crystals of 8R-B-Egfr T790M/C797S Complex:
2.7.10.1;

The structure of The Structure of Co-Crystals of 8R-B-Egfr T790M/C797S Complex, PDB code: 6jrj was solved by S.J.Zhu, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.02 / 2.94
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	148.072, 148.072, 148.072, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 24.7

The structure of The Structure of Co-Crystals of 8R-B-Egfr T790M/C797S Complex also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the The Structure of Co-Crystals of 8R-B-Egfr T790M/C797S Complex (pdb code 6jrj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the The Structure of Co-Crystals of 8R-B-Egfr T790M/C797S Complex, PDB code: 6jrj:

Fluorine binding site 1 out of 1 in the The Structure of Co-Crystals of 8R-B-Egfr T790M/C797S Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of Co-Crystals of 8R-B-Egfr T790M/C797S Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:92.0 occ:1.00 F1 A:C6O1101 0.0 92.0 1.0 C41 A:C6O1101 1.3 90.7 1.0 C39 A:C6O1101 2.3 90.4 1.0 C43 A:C6O1101 2.4 98.1 1.0 CL1 A:C6O1101 2.9 91.7 1.0 CD A:LYS745 3.4 76.9 1.0 CG A:MET790 3.6 72.4 1.0 C38 A:C6O1101 3.6 89.2 1.0 CB A:LYS745 3.6 72.4 1.0 C44 A:C6O1101 3.7 0.1 1.0 CD2 A:LEU788 3.8 81.8 1.0 CB A:LEU788 3.8 76.5 1.0 CG A:LYS745 4.1 77.4 1.0 CD1 A:LEU788 4.1 79.4 1.0 CG A:LEU788 4.1 81.7 1.0 NZ A:LYS745 4.1 96.0 1.0 OE1 A:GLU762 4.2 93.0 0.8 C45 A:C6O1101 4.2 95.1 1.0 CE A:LYS745 4.2 91.2 1.0 SD A:MET790 4.3 92.6 1.0 CE A:MET790 4.4 86.5 1.0 O A:LEU788 4.6 75.5 1.0 CD A:GLU762 4.6 89.1 0.8 CB A:MET790 4.8 74.9 1.0 OE2 A:GLU762 4.8 93.8 0.8 C37 A:C6O1101 4.8 85.1 1.0 C A:LEU788 4.9 76.9 1.0 CA A:LEU788 5.0 77.0 1.0 CA A:LYS745 5.0 73.7 1.0

J.Shen, T.Zhang, S.J.Zhu, M.Sun, L.Tong, M.Lai, R.Zhang, W.Xu, R.Wu, J.Ding, C.H.Yun, H.Xie, X.Lu, K.Ding. Structure-Based Design of 5-Methylpyrimidopyridone Derivatives As New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFRL858R/T790M/C797S). J.Med.Chem. V. 62 7302 2019.
ISSN: ISSN 0022-2623
PubMed: 31298540
DOI: 10.1021/ACS.JMEDCHEM.9B00576