Bromine in PDB 8pqe: C-Kit Kinase Domain in Complex with Avapritinib Derivative 11

All present enzymatic activity of C-Kit Kinase Domain in Complex with Avapritinib Derivative 11:
2.7.10.1;

The structure of C-Kit Kinase Domain in Complex with Avapritinib Derivative 11, PDB code: 8pqe 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)	44.69 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.97, 62.52, 191.68, 90, 90, 90
R / Rfree (%)	21.4 / 25.6

The structure of C-Kit Kinase Domain in Complex with Avapritinib Derivative 11 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Bromine atom in the C-Kit Kinase Domain in Complex with Avapritinib Derivative 11 (pdb code 8pqe). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the C-Kit Kinase Domain in Complex with Avapritinib Derivative 11, PDB code: 8pqe:

Bromine binding site 1 out of 1 in the C-Kit Kinase Domain in Complex with Avapritinib Derivative 11


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of C-Kit Kinase Domain in Complex with Avapritinib Derivative 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1003 b:47.3 occ:1.00 CG A:MET889 3.8 48.8 1.0 CA A:MET889 4.0 46.8 1.0 CD A:PRO871 4.1 51.3 1.0 CZ A:PHE887 4.1 57.1 1.0 N A:SER890 4.1 50.9 1.0 CB A:MET889 4.2 51.2 1.0 OG A:SER890 4.5 54.1 1.0 CA A:TYR870 4.5 49.8 1.0 CE2 A:PHE887 4.6 53.7 1.0 C A:MET889 4.6 53.5 1.0 CG A:PRO871 4.7 57.5 1.0 N A:PRO871 4.8 53.5 1.0 SD A:MET873 4.8 57.5 1.0 SD A:MET889 4.9 46.6 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