Fluorine in PDB 8pqb: C-Kit Kinase Domain in Complex with Avapritinib Derivative 8

All present enzymatic activity of C-Kit Kinase Domain in Complex with Avapritinib Derivative 8:
2.7.10.1;

The structure of C-Kit Kinase Domain in Complex with Avapritinib Derivative 8, PDB code: 8pqb was solved by A.Teuber, 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)	46.67 / 1.87
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	55.67, 55.67, 186.08, 90, 90, 120
R / Rfree (%)	19.8 / 23.4

The binding sites of Fluorine atom in the C-Kit Kinase Domain in Complex with Avapritinib Derivative 8 (pdb code 8pqb). 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 C-Kit Kinase Domain in Complex with Avapritinib Derivative 8, PDB code: 8pqb:

Fluorine binding site 1 out of 1 in the C-Kit Kinase Domain in Complex with Avapritinib Derivative 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of C-Kit Kinase Domain in Complex with Avapritinib Derivative 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:38.7 occ:1.00 F28 A:9XO1001 0.0 38.7 1.0 C27 A:9XO1001 1.4 34.8 1.0 C26 A:9XO1001 2.4 37.2 1.0 C29 A:9XO1001 2.4 33.1 1.0 CD2 A:LEU625 3.1 40.0 1.0 CG A:LEU625 3.5 39.4 1.0 O A:MET624 3.5 36.1 1.0 C25 A:9XO1001 3.6 36.9 1.0 C30 A:9XO1001 3.6 36.2 1.0 C A:MET624 3.7 34.1 1.0 CG A:LYS623 3.7 33.0 1.0 CE A:LYS623 3.8 34.4 1.0 CD2 A:LEU637 4.0 35.3 1.0 CD1 A:LEU637 4.0 33.0 1.0 N A:LEU625 4.0 32.6 1.0 C24 A:9XO1001 4.1 34.4 1.0 N A:MET624 4.2 34.6 1.0 CA A:LEU625 4.2 37.8 1.0 CA A:MET624 4.3 36.1 1.0 CD A:LYS623 4.3 33.9 1.0 CG A:LEU637 4.4 34.0 1.0 CB A:LEU625 4.4 39.7 1.0 CD1 A:LEU625 4.5 43.0 1.0 CB A:LEU637 4.7 32.7 1.0 CA A:GLY601 4.7 38.2 1.0 C A:LYS623 4.8 33.5 1.0

A.Teuber, T.Schulz, B.S.Fletcher, R.Gontla, T.Muehlenberg, M.-L.Zischinsky, J.Niggenaber, J.Weisner, S.B.Kleinboelting, J.Lategahn, S.Sievers, M.P.Mueller, S.Bauer, D.Rauh. Avapritinib-Based Sar Studies Reveal A Binding Pocket in Kit and Pdgfra Nat Commun 2023.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-023-44376-8