Fluorine in PDB 7z61: Crystal Structure of PI3KGAMMA with A Dihydropurinone Inhibitor (Compound 18)

All present enzymatic activity of Crystal Structure of PI3KGAMMA with A Dihydropurinone Inhibitor (Compound 18):
2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of PI3KGAMMA with A Dihydropurinone Inhibitor (Compound 18), PDB code: 7z61 was solved by F.W.Goldberg, A.K.T.Ting, M.Schimpl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.21 / 2.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.894, 67.95, 107.464, 90, 95.92, 90
R / Rfree (%)	21.7 / 27.6

The binding sites of Fluorine atom in the Crystal Structure of PI3KGAMMA with A Dihydropurinone Inhibitor (Compound 18) (pdb code 7z61). 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 Crystal Structure of PI3KGAMMA with A Dihydropurinone Inhibitor (Compound 18), PDB code: 7z61:

Fluorine binding site 1 out of 1 in the Crystal Structure of PI3KGAMMA with A Dihydropurinone Inhibitor (Compound 18)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PI3KGAMMA with A Dihydropurinone Inhibitor (Compound 18) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:114.0 occ:1.00 F A:IGJ1201 0.0 114.0 1.0 C5 A:IGJ1201 1.4 113.0 1.0 C4 A:IGJ1201 2.4 112.7 1.0 C2 A:IGJ1201 2.4 112.5 1.0 CG2 A:THR887 2.9 140.2 1.0 CD1 A:ILE963 3.2 110.8 1.0 N1 A:IGJ1201 3.4 112.5 1.0 C3 A:IGJ1201 3.4 112.5 1.0 N2 A:IGJ1201 3.5 112.5 1.0 SD A:MET953 3.8 116.9 1.0 CG A:MET953 4.0 123.2 1.0 C6 A:IGJ1201 4.0 111.7 1.0 N3 A:IGJ1201 4.1 110.5 1.0 O A:ASP950 4.2 135.0 1.0 CE A:MET953 4.2 116.8 1.0 CB A:THR887 4.3 140.3 1.0 CG1 A:ILE963 4.3 110.2 1.0 C1 A:IGJ1201 4.5 112.6 1.0 O A:IGJ1201 4.8 113.3 1.0

F.W.Goldberg, A.K.T.Ting, D.Beattie, G.M.Lamont, C.Fallan, M.R.V.Finlay, B.Williamson, M.Schimpl, A.R.Harmer, O.B.Adeyemi, P.Nordell, A.S.Cronin, M.Vazquez-Chantada, D.Barratt, A.Ramos-Montoya, E.B.Cadogan, B.R.Davies. Optimization of Herg and Pharmacokinetic Properties For Basic Dihydro-8 H -Purin-8-One Inhibitors of Dna-Pk. Acs Med.Chem.Lett. V. 13 1295 2022.
ISSN: ISSN 1948-5875
PubMed: 35978693
DOI: 10.1021/ACSMEDCHEMLETT.2C00172