Fluorine in PDB 7n4q: Bruton'S Tyrosine Kinase in Complex with Compound 45

All present enzymatic activity of Bruton'S Tyrosine Kinase in Complex with Compound 45:
2.7.10.2;

The structure of Bruton'S Tyrosine Kinase in Complex with Compound 45, PDB code: 7n4q was solved by C.M.Metrick, D.J.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	5.00 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.088, 104.802, 38.183, 90, 90, 90
R / Rfree (%)	18.9 / 22

The structure of Bruton'S Tyrosine Kinase in Complex with Compound 45 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Bruton'S Tyrosine Kinase in Complex with Compound 45 (pdb code 7n4q). 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 Bruton'S Tyrosine Kinase in Complex with Compound 45, PDB code: 7n4q:

Fluorine binding site 1 out of 1 in the Bruton'S Tyrosine Kinase in Complex with Compound 45


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bruton'S Tyrosine Kinase in Complex with Compound 45 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:24.4 occ:1.00 F1 A:0B9701 0.0 24.4 1.0 C14 A:0B9701 1.4 25.6 1.0 C15 A:0B9701 2.3 25.1 1.0 C13 A:0B9701 2.4 23.2 1.0 CD1 A:ILE472 3.5 31.2 1.0 C16 A:0B9701 3.6 24.4 1.0 C12 A:0B9701 3.6 20.6 1.0 CD2 A:LEU542 3.7 22.4 1.0 C17 A:0B9701 4.1 25.3 1.0 SD A:MET437 4.2 39.1 0.5 O A:HOH836 4.2 36.1 1.0 CD1 A:LEU542 4.2 25.3 1.0 CB A:PHE413 4.3 41.4 1.0 CG1 A:ILE432 4.3 26.8 1.0 CD A:LYS430 4.4 27.1 1.0 CD1 A:ILE432 4.6 30.9 1.0 CG A:LEU542 4.6 22.0 1.0 CG1 A:ILE472 4.8 28.4 1.0 N3 A:0B9701 4.8 21.1 1.0 O A:PHE413 4.9 37.8 1.0 CB A:LYS430 4.9 24.5 1.0

B.T.Hopkins, E.Bame, N.Bell, T.Bohnert, J.K.Bowden-Verhoek, M.Bui, M.T.Cancilla, P.Conlon, P.Cullen, D.A.Erlanson, J.Fan, T.Fuchs-Knotts, S.Hansen, S.Heumann, T.J.Jenkins, C.Gua, Y.Liu, Y.Liu, M.Lulla, D.Marcotte, I.Marx, B.Mcdowell, E.Mertsching, E.Negrou, M.J.Romanowski, D.Scott, L.Silvian, W.Yang, M.Zhong. Utilizing Structure Based Drug Design and Metabolic Soft Spot Identification to Optimize the in Vitro Potency and in Vivo Pharmacokinetic Properties Leading to the Discovery of Novel Reversible Bruton'S Tyrosine Kinase Inhibitors. Bioorg.Med.Chem. V. 44 16275 2021.
ISSN: ESSN 1464-3391
PubMed: 34314938
DOI: 10.1016/J.BMC.2021.116275