Fluorine in PDB 7ltx: Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor

Enzymatic activity of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor

All present enzymatic activity of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor, PDB code: 7ltx 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) 148.10 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.888, 73.488, 150.217, 90, 99.63, 90
R / Rfree (%) 18.6 / 21.6

Other elements in 7ltx:

The structure of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor (pdb code 7ltx). 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 (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor, PDB code: 7ltx:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7ltx

Go back to Fluorine Binding Sites List in 7ltx
Fluorine binding site 1 out of 4 in the Egfr (T790M/V948R) in Complex with Quinazolinone 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 (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1103

b:51.4
occ:1.00
 F14 A:YFA1103 0.0 51.4 1.0
C13 A:YFA1103 1.3 49.6 1.0
C12 A:YFA1103 2.3 45.2 1.0
C15 A:YFA1103 2.3 52.2 1.0
O34 A:YFA1103 2.7 45.8 1.0
C11 A:YFA1103 2.8 45.4 1.0
C16 A:YFA1103 2.9 56.5 1.0
C17 A:YFA1103 3.0 56.5 1.0
C29 A:YFA1103 3.5 52.1 1.0
C31 A:YFA1103 3.6 44.9 1.0
C30 A:YFA1103 4.0 48.5 1.0
C28 A:YFA1103 4.1 58.8 1.0
C18 A:YFA1103 4.2 61.7 1.0
N10 A:YFA1103 4.3 41.1 1.0
CD1 A:LEU788 4.4 42.6 1.0
CD2 A:PHE723 4.5 70.3 1.0
CD2 A:LEU747 4.5 52.1 1.0
N32 A:YFA1103 4.7 42.4 1.0
CE2 A:PHE723 4.9 71.4 1.0
C33 A:YFA1103 4.9 43.6 1.0
CD1 A:LEU747 5.0 55.3 1.0

Fluorine binding site 2 out of 4 in 7ltx

Go back to Fluorine Binding Sites List in 7ltx
Fluorine binding site 2 out of 4 in the Egfr (T790M/V948R) in Complex with Quinazolinone 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 (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:55.5
occ:1.00
 F14 B:YFA1103 0.0 55.5 1.0
C13 B:YFA1103 1.3 55.9 1.0
C15 B:YFA1103 2.3 58.9 1.0
C12 B:YFA1103 2.4 52.8 1.0
O34 B:YFA1103 2.8 48.8 1.0
C16 B:YFA1103 2.9 59.6 1.0
C11 B:YFA1103 2.9 50.0 1.0
C17 B:YFA1103 3.1 63.6 1.0
C29 B:YFA1103 3.5 58.2 1.0
C31 B:YFA1103 3.6 53.8 1.0
C30 B:YFA1103 4.0 55.9 1.0
O B:HOH1212 4.2 51.5 1.0
C28 B:YFA1103 4.2 63.8 1.0
CD2 B:LEU747 4.3 66.8 1.0
CD2 B:PHE723 4.3 81.8 1.0
C18 B:YFA1103 4.4 69.5 1.0
N10 B:YFA1103 4.4 45.0 1.0
CD1 B:LEU788 4.5 49.5 1.0
CD1 B:LEU747 4.6 65.9 1.0
CE2 B:PHE723 4.8 83.4 1.0
N32 B:YFA1103 4.8 48.2 1.0
CG B:PHE723 4.9 80.0 1.0
C33 B:YFA1103 5.0 46.4 1.0

Fluorine binding site 3 out of 4 in 7ltx

Go back to Fluorine Binding Sites List in 7ltx
Fluorine binding site 3 out of 4 in the Egfr (T790M/V948R) in Complex with Quinazolinone 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 (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1103

b:46.8
occ:1.00
 F14 C:YFA1103 0.0 46.8 1.0
C13 C:YFA1103 1.3 47.3 1.0
C12 C:YFA1103 2.3 41.8 1.0
C15 C:YFA1103 2.3 53.3 1.0
O34 C:YFA1103 2.6 38.4 1.0
C11 C:YFA1103 2.8 40.5 1.0
C16 C:YFA1103 2.9 56.2 1.0
C17 C:YFA1103 3.0 60.6 1.0
C29 C:YFA1103 3.6 53.9 1.0
C31 C:YFA1103 3.6 46.7 1.0
C30 C:YFA1103 4.0 52.6 1.0
C28 C:YFA1103 4.2 62.0 1.0
N10 C:YFA1103 4.3 39.6 1.0
CD1 C:LEU788 4.3 38.8 1.0
C18 C:YFA1103 4.3 64.7 1.0
CD2 C:LEU747 4.4 46.9 1.0
N32 C:YFA1103 4.7 45.4 1.0
CD1 C:LEU747 4.7 49.4 1.0
OE2 C:GLU762 4.9 72.7 1.0
C33 C:YFA1103 4.9 41.4 1.0

Fluorine binding site 4 out of 4 in 7ltx

Go back to Fluorine Binding Sites List in 7ltx
Fluorine binding site 4 out of 4 in the Egfr (T790M/V948R) in Complex with Quinazolinone 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 (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1103

b:52.8
occ:1.00
 F14 D:YFA1103 0.0 52.8 1.0
C13 D:YFA1103 1.3 53.3 1.0
C15 D:YFA1103 2.3 54.0 1.0
C12 D:YFA1103 2.3 50.0 1.0
O34 D:YFA1103 2.8 43.1 1.0
C16 D:YFA1103 2.9 53.6 1.0
C11 D:YFA1103 2.9 45.0 1.0
C17 D:YFA1103 3.0 58.7 1.0
C29 D:YFA1103 3.5 51.0 1.0
C31 D:YFA1103 3.6 48.2 1.0
O D:HOH1241 3.8 47.5 1.0
C30 D:YFA1103 4.0 50.1 1.0
C28 D:YFA1103 4.1 59.8 1.0
CD2 D:PHE723 4.2 65.5 1.0
C18 D:YFA1103 4.2 62.1 1.0
O D:HOH1214 4.2 49.2 1.0
CD2 D:LEU747 4.3 55.6 1.0
N10 D:YFA1103 4.3 45.2 1.0
CD1 D:LEU788 4.5 48.7 1.0
CD1 D:LEU747 4.5 56.9 1.0
CE2 D:PHE723 4.6 68.8 1.0
CG D:PHE723 4.7 64.0 1.0
N32 D:YFA1103 4.8 46.2 1.0
C33 D:YFA1103 4.9 43.6 1.0
CB D:PHE723 4.9 62.2 1.0

Reference:

T.W.Gero, D.E.Heppner, T.S.Beyett, C.To, S.C.Azevedo, J.Jang, T.Bunnell, F.Feru, Z.Li, B.H.Shin, K.M.Soroko, P.C.Gokhale, N.S.Gray, P.A.Janne, M.J.Eck, D.A.Scott. Quinazolinones As Allosteric Fourth-Generation Egfr Inhibitors For the Treatment of Nsclc. Bioorg.Med.Chem.Lett. V. 68 28718 2022.
ISSN: ESSN 1464-3405
PubMed: 35378251
DOI: 10.1016/J.BMCL.2022.128718
Page generated: Fri Aug 2 09:02:17 2024

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