Fluorine in PDB 6w8l: Crystal Structure of JAK1 Kinase with Compound 10

All present enzymatic activity of Crystal Structure of JAK1 Kinase with Compound 10:
2.7.10.2;

The structure of Crystal Structure of JAK1 Kinase with Compound 10, PDB code: 6w8l 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)	73.38 / 2.11
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	45.920, 88.830, 146.760, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 22.6

The binding sites of Fluorine atom in the Crystal Structure of JAK1 Kinase with Compound 10 (pdb code 6w8l). 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 JAK1 Kinase with Compound 10, PDB code: 6w8l:

Fluorine binding site 1 out of 1 in the Crystal Structure of JAK1 Kinase with Compound 10


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 JAK1 Kinase with Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:35.5 occ:1.00 F1 A:R4S1201 0.0 35.5 1.0 C3 A:R4S1201 1.3 34.5 1.0 C4 A:R4S1201 2.3 34.2 1.0 H17 A:R4S1201 2.4 28.2 0.0 C2 A:R4S1201 2.4 33.8 1.0 H1 A:R4S1201 2.6 34.0 0.0 C11 A:R4S1201 2.9 29.0 1.0 H16 A:R4S1201 2.9 29.6 0.0 N6 A:R4S1201 3.0 32.9 1.0 N2 A:R4S1201 3.6 35.2 1.0 CE A:MET956 3.6 40.6 1.0 CB A:ALA906 3.6 31.5 1.0 N1 A:R4S1201 3.6 36.8 1.0 SD A:MET956 3.8 42.9 1.0 CD1 A:LEU1010 3.9 36.3 1.0 O A:GLY1020 4.0 37.8 1.0 C1 A:R4S1201 4.0 35.6 1.0 O A:HOH1319 4.0 34.0 1.0 CG1 A:VAL889 4.3 37.2 1.0 H19 A:R4S1201 4.3 33.6 0.0 C12 A:R4S1201 4.3 34.1 1.0 O A:GLU957 4.4 27.3 1.0 CG2 A:VAL938 4.4 30.8 1.0 C10 A:R4S1201 4.4 32.9 1.0 CB A:MET956 4.6 35.2 1.0 C14 A:R4S1201 4.8 34.1 1.0 H15 A:R4S1201 4.9 32.6 0.0 CG A:MET956 5.0 39.0 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