Fluorine in PDB 6vnx: Crystal Structure of TYK2 Kinase with Compound 19

All present enzymatic activity of Crystal Structure of TYK2 Kinase with Compound 19:
2.7.10.2;

The structure of Crystal Structure of TYK2 Kinase with Compound 19, PDB code: 6vnx 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)	51.91 / 2.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.406, 73.559, 103.825, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.8

The binding sites of Fluorine atom in the Crystal Structure of TYK2 Kinase with Compound 19 (pdb code 6vnx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of TYK2 Kinase with Compound 19, PDB code: 6vnx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of TYK2 Kinase with Compound 19


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 19 within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:19.7 occ:1.00 F1 A:R4V4000 0.0 19.7 1.0 C8 A:R4V4000 1.3 24.2 1.0 C9 A:R4V4000 2.4 24.5 1.0 C7 A:R4V4000 2.4 25.6 1.0 H8 A:R4V4000 2.5 22.1 0.0 H7 A:R4V4000 2.6 22.1 0.0 H11 A:R4V4000 2.6 24.5 0.0 C5 A:R4V4000 2.8 22.1 1.0 N1 A:R4V4000 2.9 25.6 1.0 CD1 A:ILE960 3.3 25.1 1.0 N2 A:R4V4000 3.6 26.1 1.0 N3 A:R4V4000 3.7 26.4 1.0 CE A:MET978 3.7 29.5 1.0 CB A:ALA928 3.8 27.7 1.0 O A:GLY1040 3.8 22.8 1.0 CG1 A:VAL911 3.9 25.9 1.0 O A:HOH4169 4.0 23.3 1.0 C10 A:R4V4000 4.0 27.4 1.0 CD1 A:LEU1030 4.1 21.2 1.0 H6 A:R4V4000 4.2 26.2 0.0 SD A:MET978 4.2 32.9 1.0 C4 A:R4V4000 4.3 23.1 1.0 C6 A:R4V4000 4.4 24.9 1.0 O A:GLU979 4.8 30.4 1.0 CG1 A:ILE960 4.8 28.2 1.0 H9 A:R4V4000 4.9 24.9 0.0 C A:GLY1040 4.9 22.5 1.0 H10 A:R4V4000 4.9 24.9 0.0 C1 A:R4V4000 4.9 26.2 1.0 CG2 A:VAL911 5.0 26.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of TYK2 Kinase with Compound 19


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of TYK2 Kinase with Compound 19 within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:26.6 occ:1.00 F2 A:R4V4000 0.0 26.6 1.0 C18 A:R4V4000 1.3 24.0 1.0 F3 A:R4V4000 2.1 28.5 1.0 C16 A:R4V4000 2.5 23.5 1.0 C17 A:R4V4000 2.5 23.1 1.0 H3 A:R4V4000 2.7 23.4 0.0 H20 A:R4V4000 2.8 23.1 0.0 C A:GLY909 3.3 32.9 1.0 O A:GLY909 3.4 30.2 1.0 H19 A:R4V4000 3.4 23.1 0.0 CE A:LYS930 3.4 24.0 1.0 CA A:GLY909 3.5 32.5 1.0 O A:HOH4147 3.5 42.7 1.0 N A:LYS910 3.6 29.2 1.0 C15 A:R4V4000 3.7 25.2 1.0 O A:HOH4156 3.7 34.1 1.0 N A:GLY906 3.9 30.1 1.0 NZ A:LYS930 4.0 23.5 1.0 O A:HOH4104 4.2 49.9 1.0 CA A:LYS910 4.2 28.0 1.0 O1 A:R4V4000 4.2 24.6 1.0 N A:GLY909 4.3 34.6 1.0 CG2 A:VAL911 4.3 26.4 1.0 C A:GLU905 4.4 30.9 1.0 CA A:GLY906 4.4 31.3 1.0 CA A:GLU905 4.5 27.6 1.0 CD A:LYS930 4.5 23.3 1.0 C A:LYS910 4.5 27.4 1.0 H18 A:R4V4000 4.7 23.1 0.0 N7 A:R4V4000 4.7 23.2 1.0 OD1 A:ASP1041 4.7 26.7 1.0 CG A:LYS930 4.7 29.4 1.0 N A:VAL911 4.8 22.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of TYK2 Kinase with Compound 19


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of TYK2 Kinase with Compound 19 within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:28.5 occ:1.00 F3 A:R4V4000 0.0 28.5 1.0 C18 A:R4V4000 1.3 24.0 1.0 F2 A:R4V4000 2.1 26.6 1.0 C17 A:R4V4000 2.5 23.1 1.0 C16 A:R4V4000 2.5 23.5 1.0 H19 A:R4V4000 2.8 23.1 0.0 O1 A:R4V4000 2.8 24.6 1.0 C15 A:R4V4000 3.0 25.2 1.0 CA A:GLU905 3.2 27.6 1.0 N A:VAL911 3.2 22.3 1.0 CG2 A:VAL911 3.3 26.4 1.0 O A:GLY904 3.3 30.2 1.0 CA A:LYS910 3.3 28.0 1.0 N A:GLU905 3.4 26.9 1.0 H20 A:R4V4000 3.4 23.1 0.0 H3 A:R4V4000 3.4 23.4 0.0 C A:GLY904 3.4 30.2 1.0 C A:LYS910 3.5 27.4 1.0 O A:GLY909 3.6 30.2 1.0 N A:LYS910 3.6 29.2 1.0 C A:GLY909 3.7 32.9 1.0 C A:GLU905 3.8 30.9 1.0 CB A:VAL911 3.8 26.6 1.0 N A:GLY906 3.9 30.1 1.0 CA A:VAL911 4.1 22.4 1.0 N7 A:R4V4000 4.2 23.2 1.0 CB A:GLU905 4.3 29.3 1.0 O A:LYS910 4.4 26.4 1.0 CA A:GLY904 4.4 27.4 1.0 O A:GLU905 4.5 28.9 1.0 CA A:GLY909 4.7 32.5 1.0 H18 A:R4V4000 4.7 23.1 0.0 CB A:LYS910 4.7 30.4 1.0 CE A:LYS930 4.7 24.0 1.0 CA A:GLY906 5.0 31.3 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