Fluorine in PDB 3eyh: Crystal Structures of JAK1 and JAK2 Inhibitor Complexes

All present enzymatic activity of Crystal Structures of JAK1 and JAK2 Inhibitor Complexes:
2.7.10.2;

The structure of Crystal Structures of JAK1 and JAK2 Inhibitor Complexes, PDB code: 3eyh was solved by N.K.Williams, R.S.Bamert, O.Patell, C.Wang, P.M.Walden, E.Fantino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	45.000, 88.220, 145.520, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 23.7

The binding sites of Fluorine atom in the Crystal Structures of JAK1 and JAK2 Inhibitor Complexes (pdb code 3eyh). 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 Structures of JAK1 and JAK2 Inhibitor Complexes, PDB code: 3eyh:

Fluorine binding site 1 out of 1 in the Crystal Structures of JAK1 and JAK2 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structures of JAK1 and JAK2 Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:14.1 occ:1.00 F1 A:IZA2001 0.0 14.1 1.0 C6 A:IZA2001 1.5 11.3 1.0 C7 A:IZA2001 2.4 10.0 1.0 C5 A:IZA2001 2.5 12.5 1.0 O A:HOH109 3.4 32.4 1.0 O A:LEU959 3.4 16.2 1.0 O A:PRO960 3.5 17.2 1.0 N A:GLY962 3.6 16.7 1.0 CA A:GLY962 3.7 17.8 1.0 C8 A:IZA2001 3.7 9.2 1.0 CE1 A:PHE958 3.7 16.3 1.0 C4 A:IZA2001 3.7 13.0 1.0 C A:PRO960 3.8 17.1 1.0 CD2 A:LEU881 4.0 19.0 1.0 CA A:PRO960 4.1 17.9 1.0 C3 A:IZA2001 4.2 10.2 1.0 O A:HOH101 4.2 37.9 1.0 CZ A:PHE958 4.3 14.3 1.0 C A:LEU959 4.3 18.3 1.0 C A:SER961 4.5 18.2 1.0 N A:SER961 4.5 14.8 1.0 N A:PRO960 4.6 19.6 1.0 O0 A:IZA2001 4.6 9.2 1.0 CD1 A:LEU881 4.6 16.8 1.0 CD1 A:PHE958 4.6 14.0 1.0 CG A:LEU881 4.7 17.1 1.0 O A:HOH134 4.8 26.5 1.0 CB A:LEU881 4.8 18.0 1.0 C10 A:IZA2001 4.9 10.7 1.0 CA A:SER961 5.0 16.6 1.0 O A:HOH10 5.0 32.4 1.0

N.K.Williams, R.S.Bamert, O.Patel, C.Wang, P.M.Walden, A.F.Wilks, E.Fantino, J.Rossjohn, I.S.Lucet. Dissecting Specificity in the Janus Kinases: the Structures of Jak-Specific Inhibitors Complexed to the JAK1 and JAK2 Protein Tyrosine Kinase Domains. J.Mol.Biol. V. 387 219 2009.
ISSN: ISSN 0022-2836
PubMed: 19361440
DOI: 10.1016/J.JMB.2009.01.041