Fluorine in PDB 4c62: Inhibitors of JAK2 Kinase Domain

All present enzymatic activity of Inhibitors of JAK2 Kinase Domain:
2.7.1.112; 2.7.10.2;

The structure of Inhibitors of JAK2 Kinase Domain, PDB code: 4c62 was solved by J.Read, I.Green, H.Pollard, T.Howard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.00 / 2.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	44.507, 126.889, 135.875, 90.00, 97.53, 90.00
R / Rfree (%)	19.649 / 24.568

The binding sites of Fluorine atom in the Inhibitors of JAK2 Kinase Domain (pdb code 4c62). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Inhibitors of JAK2 Kinase Domain, PDB code: 4c62:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Inhibitors of JAK2 Kinase Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Inhibitors of JAK2 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F2133 b:38.9 occ:1.00 F1 A:XWW2133 0.0 38.9 1.0 C5 A:XWW2133 1.3 36.0 1.0 C6 A:XWW2133 2.3 35.0 1.0 C4 A:XWW2133 2.3 34.9 1.0 CA A:ASN981 3.3 32.2 1.0 C A:ASN981 3.4 29.9 1.0 O A:ASN981 3.5 28.5 1.0 C A:GLY993 3.5 36.6 1.0 N1 A:XWW2133 3.6 33.8 1.0 N2 A:XWW2133 3.6 33.0 1.0 O A:GLY993 3.6 36.4 1.0 O A:ARG980 3.6 33.6 1.0 CA A:GLY993 3.7 35.0 1.0 CG A:LEU983 3.8 30.5 1.0 CD2 A:LEU983 3.9 30.4 1.0 C3 A:XWW2133 3.9 32.4 1.0 N A:ILE982 4.0 28.6 1.0 N A:ASP994 4.0 39.3 1.0 CB A:ASP994 4.1 45.8 1.0 CB A:ASN981 4.2 34.5 1.0 OD1 A:ASN981 4.3 39.4 1.0 CD1 A:LEU983 4.3 31.2 1.0 N A:ASN981 4.3 32.7 1.0 N A:GLY993 4.3 33.0 1.0 C A:ARG980 4.4 34.0 1.0 CA A:ASP994 4.6 42.9 1.0 N A:LEU983 4.6 28.8 1.0 C A:ILE982 4.6 28.9 1.0 CA A:ILE982 4.7 29.5 1.0 CG A:ASN981 4.7 36.9 1.0 O A:HOH2029 4.7 48.6 1.0

Fluorine binding site 2 out of 2 in the Inhibitors of JAK2 Kinase Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Inhibitors of JAK2 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:F2135 b:48.3 occ:1.00 F1 B:XWW2135 0.0 48.3 1.0 C5 B:XWW2135 1.3 43.8 1.0 C4 B:XWW2135 2.3 41.8 1.0 C6 B:XWW2135 2.4 44.2 1.0 CA B:ASN981 3.3 34.8 1.0 O B:GLY993 3.5 43.6 1.0 C B:GLY993 3.5 42.2 1.0 C B:ASN981 3.5 33.8 1.0 N1 B:XWW2135 3.5 46.5 1.0 N2 B:XWW2135 3.6 43.6 1.0 O B:ARG980 3.6 37.2 1.0 CA B:GLY993 3.7 40.5 1.0 O B:ASN981 3.7 34.0 1.0 CG B:LEU983 3.8 38.0 1.0 CD2 B:LEU983 3.9 37.5 1.0 C3 B:XWW2135 3.9 44.5 1.0 N B:ASP994 4.0 41.1 1.0 CB B:ASP994 4.1 40.5 1.0 N B:ILE982 4.1 32.6 1.0 CB B:ASN981 4.2 35.2 1.0 OD1 B:ASN981 4.3 39.7 1.0 CD1 B:LEU983 4.3 39.4 1.0 N B:ASN981 4.3 35.8 1.0 C B:ARG980 4.4 35.5 1.0 N B:GLY993 4.4 37.1 1.0 CA B:ASP994 4.6 40.4 1.0 C B:ILE982 4.7 34.7 1.0 CG B:ASN981 4.7 36.9 1.0 CA B:ILE982 4.8 33.2 1.0 N B:LEU983 4.8 35.8 1.0 O B:ILE982 4.9 34.9 1.0

Q.Su, S.Ioannidis, C.Chuaqui, L.Almeida, M.Alimzhanov, G.Bebernitz, K.Bell, M.Block, T.Howard, S.Huang, D.Huszar, J.A.Read, C.Rivard Costa, J.Shi, M.Su, M.Ye, M.Zinda. Discovery of 1-Methyl-1H-Imidazole Derivatives As Potent JAK2 Inhibitors. J.Med.Chem. V. 57 144 2014.
ISSN: ISSN 0022-2623
PubMed: 24359159
DOI: 10.1021/JM401546N