Fluorine in PDB 6vns: Crystal Structure of TYK2 Kinase with Compound 13

All present enzymatic activity of Crystal Structure of TYK2 Kinase with Compound 13:
2.7.10.2;

The structure of Crystal Structure of TYK2 Kinase with Compound 13, PDB code: 6vns was solved by F.F.Vajdos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.56 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.431, 73.126, 102.681, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.1

The binding sites of Fluorine atom in the Crystal Structure of TYK2 Kinase with Compound 13 (pdb code 6vns). 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 TYK2 Kinase with Compound 13, PDB code: 6vns:

Fluorine binding site 1 out of 1 in the Crystal Structure of TYK2 Kinase with Compound 13


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 TYK2 Kinase with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:25.9 occ:1.00 F1 A:R5D4000 0.0 25.9 1.0 C8 A:R5D4000 1.3 25.1 1.0 C7 A:R5D4000 2.4 24.9 1.0 C9 A:R5D4000 2.4 24.1 1.0 H17 A:R5D4000 2.4 22.9 0.0 H12 A:R5D4000 2.6 24.7 0.0 H18 A:R5D4000 2.7 22.9 0.0 C14 A:R5D4000 2.8 23.0 1.0 N6 A:R5D4000 2.9 23.5 1.0 CD1 A:ILE960 3.3 22.0 1.0 N4 A:R5D4000 3.6 25.0 1.0 CB A:ALA928 3.6 27.6 1.0 N5 A:R5D4000 3.7 25.8 1.0 CE A:MET978 3.7 25.5 1.0 CG1 A:VAL911 3.8 23.8 1.0 O A:GLY1040 3.9 26.1 1.0 O A:HOH4143 4.0 28.4 1.0 C6 A:R5D4000 4.0 25.2 1.0 CD1 A:LEU1030 4.1 24.8 1.0 C13 A:R5D4000 4.3 21.8 1.0 SD A:MET978 4.3 30.7 1.0 C10 A:R5D4000 4.4 23.8 1.0 H15 A:R5D4000 4.7 21.7 0.0 O A:GLU979 4.7 34.6 1.0 CG1 A:ILE960 4.8 24.5 1.0 H14 A:R5D4000 4.9 23.7 0.0 CG2 A:VAL911 4.9 22.9 1.0 CB A:VAL911 4.9 24.0 1.0 H13 A:R5D4000 4.9 23.7 0.0 CB A:MET978 4.9 25.6 1.0 C A:GLY1040 5.0 26.0 1.0

A.Fensome, C.M.Ambler, E.Arnold, M.E.Banker, J.D.Clark, M.E.Dowty, I.V.Efremov, A.Flick, B.S.Gerstenberger, R.Gifford, A.Gopalsamy, M.Hegen, J.Jussif, D.C.Limburg, T.H.Lin, B.S.Pierce, R.Sharma, J.I.Trujillo, F.F.Vajdos, F.Vincent, Z.-K.Wan, L.Xing, X.Yang, X.Yang. Design and Optimization of A Series of 4-(3-Azabicyclo[3.1.0]Hexan-3-Yl)Pyrimidin-2-Amines: Dual Inhibitors of TYK2 and JAK1 Bioorg.Med.Chem. 2020.
ISSN: ESSN 1464-3391
DOI: 10.1016/J.BMC.2020.115481