Fluorine in PDB 5kup: Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 9

All present enzymatic activity of Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 9:
2.7.10.2;

The structure of Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 9, PDB code: 5kup was solved by C.Eigenbrot, C.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.47 / 1.39
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	108.373, 108.373, 42.453, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 17.7

The binding sites of Fluorine atom in the Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 9 (pdb code 5kup). 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 (Btk) with Pyridazinone Compound 9, PDB code: 5kup:

Fluorine binding site 1 out of 1 in the Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 9


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 (Btk) with Pyridazinone Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F706 b:14.4 occ:1.00 F16 A:6XL706 0.0 14.4 1.0 C14 A:6XL706 1.3 13.1 1.0 C15 A:6XL706 2.4 11.9 1.0 C13 A:6XL706 2.4 11.4 1.0 O12 A:6XL706 2.7 12.1 1.0 C11 A:6XL706 2.9 11.3 1.0 NZ A:LYS430 3.2 12.7 1.0 CD2 A:PHE413 3.3 13.8 1.0 CE A:LYS430 3.3 14.7 1.0 CD A:LYS430 3.5 11.8 1.0 C5 A:6XL706 3.6 11.3 1.0 O A:HOH987 3.6 13.4 1.0 C7 A:6XL706 3.6 13.0 1.0 CE2 A:PHE413 3.7 14.4 1.0 OD1 A:ASP539 3.7 16.8 1.0 CG A:ASP539 3.9 14.0 1.0 OD2 A:ASP539 4.0 16.8 1.0 C6 A:6XL706 4.1 13.8 1.0 CD1 A:LEU542 4.2 13.8 1.0 N10 A:6XL706 4.2 11.8 1.0 CG A:PHE413 4.4 12.6 1.0 O39 A:6XL706 4.7 12.0 1.0 CB A:ASP539 4.7 13.0 1.0 CB A:PHE413 4.7 12.5 1.0 N A:PHE413 4.8 12.5 1.0 CG A:LYS430 4.8 11.8 1.0 C8 A:6XL706 4.8 14.6 1.0 C2 A:6XL706 4.9 13.1 1.0 C4 A:6XL706 4.9 20.3 1.0 CZ A:PHE413 5.0 13.4 1.0 N A:GLN412 5.0 14.2 1.0

A.R.Johnson, P.B.Kohli, A.Katewa, E.Gogol, L.D.Belmont, R.Choy, E.Penuel, L.Burton, C.Eigenbrot, C.Yu, D.F.Ortwine, K.Bowman, Y.Franke, C.Tam, A.Estevez, K.Mortara, J.Wu, H.Li, M.Lin, P.Bergeron, J.J.Crawford, W.B.Young. Battling Btk Mutants with Noncovalent Inhibitors That Overcome CYS481 and THR474 Mutations. Acs Chem.Biol. V. 11 2897 2016.
ISSN: ESSN 1554-8937
PubMed: 27571029
DOI: 10.1021/ACSCHEMBIO.6B00480