Fluorine in PDB 7lg8: Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor

All present enzymatic activity of Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor:
2.7.10.1;

The structure of Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor, PDB code: 7lg8 was solved by T.S.Beyett, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.81 / 2.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.654, 75.947, 150.978, 90, 94.41, 90
R / Rfree (%)	23.5 / 27

The binding sites of Fluorine atom in the Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor (pdb code 7lg8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor, PDB code: 7lg8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:53.9 occ:1.00 F36 A:VNS1101 0.0 53.9 1.0 C35 A:VNS1101 1.3 43.9 1.0 C37 A:VNS1101 2.3 47.0 1.0 C34 A:VNS1101 2.4 40.0 1.0 N A:LEU777 3.2 39.2 1.0 C A:ARG776 3.4 42.5 1.0 CA A:LEU777 3.4 36.8 1.0 O A:ARG776 3.5 48.0 1.0 C38 A:VNS1101 3.6 47.2 1.0 C33 A:VNS1101 3.6 44.3 1.0 CB A:LEU777 3.7 39.4 1.0 CB A:MET790 3.9 37.3 1.0 O A:CYS775 4.0 50.8 1.0 SD A:MET790 4.0 43.1 1.0 CE A:MET790 4.1 46.1 1.0 C A:CYS775 4.1 48.0 1.0 C39 A:VNS1101 4.1 45.8 1.0 N A:ARG776 4.1 46.7 1.0 CA A:ARG776 4.2 43.4 1.0 CB A:CYS775 4.2 39.3 1.0 CD1 A:LEU777 4.3 39.3 1.0 CG A:MET790 4.6 43.2 1.0 OG1 A:THR854 4.6 41.3 1.0 CG A:LEU777 4.7 40.4 1.0 C A:LEU777 4.8 37.8 1.0 CA A:CYS775 4.8 45.3 1.0 O A:MET766 4.8 47.3 1.0 N03 A:VNS1101 4.9 40.6 1.0 C02 A:VNS1101 4.9 39.4 1.0 C09 A:VNS1101 4.9 45.1 1.0

Fluorine binding site 2 out of 4 in the Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:58.0 occ:1.00 F36 B:VNS1101 0.0 58.0 1.0 C35 B:VNS1101 1.3 54.3 1.0 C37 B:VNS1101 2.3 58.1 1.0 C34 B:VNS1101 2.4 51.0 1.0 N B:LEU777 3.4 51.9 1.0 C B:ARG776 3.5 55.0 1.0 CA B:LEU777 3.6 51.1 1.0 C38 B:VNS1101 3.6 54.4 1.0 O B:ARG776 3.6 50.1 1.0 C33 B:VNS1101 3.7 53.1 1.0 CB B:MET790 3.8 47.9 1.0 CE B:MET790 3.9 39.4 1.0 O B:CYS775 3.9 48.4 1.0 SD B:MET790 3.9 49.9 1.0 C B:CYS775 4.0 45.0 1.0 CB B:LEU777 4.0 55.4 1.0 CB B:CYS775 4.1 40.6 1.0 N B:ARG776 4.1 47.7 1.0 C39 B:VNS1101 4.1 57.1 1.0 CA B:ARG776 4.2 52.4 1.0 CG B:MET790 4.5 48.4 1.0 CD1 B:LEU777 4.5 57.4 1.0 OG1 B:THR854 4.5 48.9 1.0 CA B:CYS775 4.7 44.2 1.0 C02 B:VNS1101 4.9 57.4 1.0 CG B:LEU777 4.9 57.2 1.0 C09 B:VNS1101 5.0 50.5 1.0 N03 B:VNS1101 5.0 60.1 1.0 C B:LEU777 5.0 52.4 1.0

Fluorine binding site 3 out of 4 in the Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:54.5 occ:1.00 F36 C:VNS1101 0.0 54.5 1.0 C35 C:VNS1101 1.3 52.4 1.0 C37 C:VNS1101 2.3 55.0 1.0 C34 C:VNS1101 2.4 45.0 1.0 N C:LEU777 3.2 49.6 1.0 CA C:LEU777 3.4 46.4 1.0 C C:ARG776 3.4 50.9 1.0 O C:ARG776 3.6 47.9 1.0 C38 C:VNS1101 3.6 49.5 1.0 C33 C:VNS1101 3.7 48.0 1.0 CB C:LEU777 3.7 44.9 1.0 O C:CYS775 3.9 46.5 1.0 CB C:MET790 4.0 46.9 1.0 CE C:MET790 4.0 50.9 1.0 C C:CYS775 4.0 43.5 1.0 SD C:MET790 4.1 46.6 1.0 C39 C:VNS1101 4.1 48.6 1.0 N C:ARG776 4.1 46.3 1.0 CA C:ARG776 4.2 51.7 1.0 CB C:CYS775 4.2 42.8 1.0 CD1 C:LEU777 4.3 47.5 1.0 OG1 C:THR854 4.6 45.3 1.0 CG C:LEU777 4.7 46.4 1.0 CG C:MET790 4.7 45.4 1.0 C C:LEU777 4.8 45.1 1.0 CA C:CYS775 4.8 44.1 1.0 C02 C:VNS1101 5.0 58.4 1.0 C09 C:VNS1101 5.0 51.4 1.0

Fluorine binding site 4 out of 4 in the Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Egfr (T79M/V948R) in Complex with Naquotinib and An Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:F1101 b:57.1 occ:1.00 F36 D:VNS1101 0.0 57.1 1.0 C35 D:VNS1101 1.3 52.4 1.0 C37 D:VNS1101 2.3 56.0 1.0 C34 D:VNS1101 2.4 55.2 1.0 N D:LEU777 3.2 49.1 1.0 C D:ARG776 3.2 50.3 1.0 O D:ARG776 3.4 51.7 1.0 CA D:LEU777 3.5 50.7 1.0 C38 D:VNS1101 3.6 59.3 1.0 C33 D:VNS1101 3.6 59.2 1.0 CE D:MET790 3.7 48.4 1.0 SD D:MET790 3.7 49.9 1.0 O D:CYS775 3.8 49.9 1.0 CB D:MET790 3.8 54.3 1.0 C D:CYS775 3.8 53.5 1.0 N D:ARG776 3.9 58.6 1.0 CB D:LEU777 3.9 56.9 1.0 CA D:ARG776 3.9 49.8 1.0 CB D:CYS775 4.0 50.6 1.0 C39 D:VNS1101 4.1 61.8 1.0 CG D:MET790 4.4 49.5 1.0 OG1 D:THR854 4.5 53.0 1.0 CA D:CYS775 4.6 47.8 1.0 CD1 D:LEU777 4.6 52.1 1.0 C D:LEU777 4.9 56.7 1.0 N03 D:VNS1101 4.9 57.0 1.0 C09 D:VNS1101 5.0 54.2 1.0 CG D:LEU777 5.0 53.0 1.0 C02 D:VNS1101 5.0 55.1 1.0

T.S.Beyett, C.To, D.E.Heppner, J.K.Rana, A.M.Schmoker, J.Jang, D.J.H.De Clercq, G.Gomez, D.A.Scott, N.S.Gray, P.A.Janne, M.J.Eck. Molecular Basis For Cooperative Binding and Synergy of Atp-Site and Allosteric Egfr Inhibitors. Nat Commun V. 13 2530 2022.
ISSN: ESSN 2041-1723
PubMed: 35534503
DOI: 10.1038/S41467-022-30258-Y