Fluorine in PDB 4rx5: Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 23

All present enzymatic activity of Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 23:
2.7.10.2;

The structure of Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 23, PDB code: 4rx5 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)	38.65 / 1.36
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	108.300, 108.300, 42.422, 90.00, 90.00, 120.00
R / Rfree (%)	16 / 17.9

The binding sites of Fluorine atom in the Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 23 (pdb code 4rx5). 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 23, PDB code: 4rx5:

Fluorine binding site 1 out of 1 in the Bruton'S Tyrosine Kinase (Btk) with Pyridazinone Compound 23


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 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F706 b:19.8 occ:1.00 F20 A:3YO706 0.0 19.8 1.0 C6 A:3YO706 1.4 15.7 1.0 C5 A:3YO706 2.4 15.0 1.0 C7 A:3YO706 2.4 15.4 1.0 N8 A:3YO706 2.8 16.6 1.0 CA A:GLY411 3.0 18.5 1.0 O A:HOH1001 3.0 37.4 1.0 N A:GLY411 3.1 17.9 1.0 C9 A:3YO706 3.1 17.2 1.0 O10 A:3YO706 3.2 19.6 1.0 O A:THR410 3.2 22.6 1.0 C A:THR410 3.2 18.7 1.0 O A:HOH1030 3.4 36.9 1.0 C4 A:3YO706 3.6 13.2 1.0 C2 A:3YO706 3.6 13.9 1.0 CG2 A:VAL416 4.1 14.9 1.0 C3 A:3YO706 4.1 13.3 1.0 CA A:THR410 4.2 20.5 1.0 O A:HOH805 4.2 17.5 1.0 C11 A:3YO706 4.3 15.1 1.0 N A:THR410 4.4 20.2 1.0 C A:GLY411 4.4 15.7 1.0 O A:HOH880 4.4 23.4 1.0 O A:HOH950 4.8 39.9 1.0 C1 A:3YO706 4.8 15.2 1.0 C A:GLY409 4.9 20.1 1.0 O A:HOH866 4.9 28.8 1.0 N A:GLN412 4.9 16.7 1.0 O A:GLY414 4.9 16.9 1.0 CB A:VAL416 5.0 15.9 1.0

W.B.Young, J.Barbosa, P.Blomgren, M.C.Bremer, J.J.Crawford, D.Dambach, C.Eigenbrot, S.Gallion, A.R.Johnson, J.E.Kropf, S.H.Lee, L.Liu, J.W.Lubach, J.Macaluso, P.Maciejewski, S.A.Mitchell, D.F.Ortwine, J.Di Paolo, K.Reif, H.Scheerens, A.Schmitt, X.Wang, H.Wong, J.M.Xiong, J.Xu, C.Yu, Z.Zhao, K.S.Currie. Discovery of Highly Potent and Selective Bruton'S Tyrosine Kinase Inhibitors: Pyridazinone Analogs with Improved Metabolic Stability. Bioorg.Med.Chem.Lett. V. 26 575 2016.
ISSN: ISSN 0960-894X
PubMed: 26675441
DOI: 10.1016/J.BMCL.2015.11.076