Fluorine in PDB 3iok: 2-Aminopyrazolo[1,5-A]Pyrimidines As Potent and Selective Inhibitors of JAK2

All present enzymatic activity of 2-Aminopyrazolo[1,5-A]Pyrimidines As Potent and Selective Inhibitors of JAK2:
2.7.10.2;

The structure of 2-Aminopyrazolo[1,5-A]Pyrimidines As Potent and Selective Inhibitors of JAK2, PDB code: 3iok was solved by H.J.Zuccola, M.W.Ledeboer, A.C.Pierce, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.512, 102.546, 67.602, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 27

The binding sites of Fluorine atom in the 2-Aminopyrazolo[1,5-A]Pyrimidines As Potent and Selective Inhibitors of JAK2 (pdb code 3iok). 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 2-Aminopyrazolo[1,5-A]Pyrimidines As Potent and Selective Inhibitors of JAK2, PDB code: 3iok:

Fluorine binding site 1 out of 1 in the 2-Aminopyrazolo[1,5-A]Pyrimidines As Potent and Selective Inhibitors of JAK2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 2-Aminopyrazolo[1,5-A]Pyrimidines As Potent and Selective Inhibitors of JAK2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:32.1 occ:1.00 F25 A:1P61201 0.0 32.1 1.0 C24 A:1P61201 1.3 30.5 1.0 C26 A:1P61201 2.4 30.4 1.0 C23 A:1P61201 2.4 31.5 1.0 O A:ASN981 2.9 26.1 1.0 C A:ASN981 3.1 26.6 1.0 C A:GLY993 3.1 25.1 1.0 CA A:GLY993 3.2 24.5 1.0 CA A:ASN981 3.4 27.0 1.0 N A:ASP994 3.4 25.2 1.0 O A:GLY993 3.5 25.4 1.0 N A:GLY993 3.6 24.4 1.0 C27 A:1P61201 3.6 31.5 1.0 CG A:LEU983 3.6 24.8 1.0 C22 A:1P61201 3.6 31.1 1.0 N A:ILE982 3.7 26.2 1.0 CD1 A:LEU983 3.8 23.0 1.0 CB A:ASP994 3.9 26.0 1.0 CD2 A:LEU983 4.1 25.5 1.0 C21 A:1P61201 4.1 30.8 1.0 CB A:ASN981 4.2 26.9 1.0 CA A:ASP994 4.2 26.1 1.0 O A:ARG980 4.3 28.6 1.0 C A:ILE982 4.3 25.7 1.0 CA A:ILE982 4.3 25.8 1.0 OD1 A:ASN981 4.5 29.2 1.0 N A:ASN981 4.5 27.3 1.0 N A:LEU983 4.6 25.5 1.0 O A:ILE982 4.7 26.0 1.0 C A:ARG980 4.8 28.1 1.0 CB A:LEU983 4.8 25.6 1.0 CG A:ASN981 4.9 27.7 1.0 C A:ILE992 4.9 24.5 1.0

M.W.Ledeboer, A.C.Pierce, J.P.Duffy, H.Gao, D.Messersmith, F.G.Salituro, S.Nanthakumar, J.Come, H.J.Zuccola, L.Swenson, D.Shlyakter, S.Mahajan, T.Hoock, B.Fan, W.J.Tsai, E.Kolaczkowski, S.Carrier, J.K.Hogan, R.Zessis, S.Pazhanisamy, Y.L.Bennani. 2-Aminopyrazolo[1,5-A]Pyrimidines As Potent and Selective Inhibitors of JAK2. Bioorg.Med.Chem.Lett. V. 19 6529 2009.
ISSN: ISSN 0960-894X
PubMed: 19857967
DOI: 10.1016/J.BMCL.2009.10.053