Fluorine in PDB 4c61: Inhibitors of JAK2 Kinase Domain

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

The structure of Inhibitors of JAK2 Kinase Domain, PDB code: 4c61 was solved by J.A.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)	26.82 / 2.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	43.880, 127.090, 135.210, 90.00, 97.33, 90.00
R / Rfree (%)	18.06 / 21.68

The binding sites of Fluorine atom in the Inhibitors of JAK2 Kinase Domain (pdb code 4c61). 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: 4c61:
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:47.8 occ:1.00 F28 A:LMM2133 0.0 47.8 1.0 C25 A:LMM2133 1.4 39.8 1.0 C24 A:LMM2133 2.4 36.7 1.0 C26 A:LMM2133 2.4 36.5 1.0 C A:ASN981 3.2 42.0 1.0 O A:ASN981 3.2 44.5 1.0 CA A:ASN981 3.3 35.6 1.0 CA A:GLY993 3.3 32.9 1.0 C A:GLY993 3.4 38.9 1.0 CG A:LEU983 3.5 36.1 1.0 N23 A:LMM2133 3.6 36.4 1.0 N27 A:LMM2133 3.6 36.7 1.0 N A:ASP994 3.7 37.2 1.0 O A:GLY993 3.7 41.5 1.0 N A:ILE982 3.7 36.2 1.0 O A:ARG980 3.8 40.3 1.0 N A:GLY993 3.9 34.4 1.0 CD1 A:LEU983 3.9 35.7 1.0 C22 A:LMM2133 4.0 35.6 1.0 CD2 A:LEU983 4.1 37.8 1.0 CB A:ASP994 4.1 40.4 1.0 C A:ILE982 4.3 39.8 1.0 N A:ASN981 4.3 34.3 1.0 CB A:ASN981 4.3 33.2 1.0 O A:HOH2037 4.4 60.1 1.0 N A:LEU983 4.4 35.3 1.0 CA A:ILE982 4.4 36.6 1.0 C A:ARG980 4.5 38.2 1.0 CA A:ASP994 4.5 39.0 1.0 OD1 A:ASN981 4.5 49.1 1.0 O A:ILE982 4.7 38.8 1.0 CB A:LEU983 4.7 32.6 1.0 CG A:ASN981 4.9 48.6 1.0 CA A:LEU983 5.0 33.0 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:F3134 b:56.5 occ:1.00 F28 B:LMM3134 0.0 56.5 1.0 C25 B:LMM3134 1.4 54.9 1.0 C24 B:LMM3134 2.4 52.2 1.0 C26 B:LMM3134 2.4 57.4 1.0 C B:ASN981 3.3 39.5 1.0 CA B:ASN981 3.3 34.4 1.0 O B:ASN981 3.4 40.4 1.0 C B:GLY993 3.4 50.1 1.0 CA B:GLY993 3.5 45.2 1.0 N23 B:LMM3134 3.6 54.2 1.0 N27 B:LMM3134 3.6 56.7 1.0 CG B:LEU983 3.7 42.5 1.0 N B:ASP994 3.7 44.3 1.0 O B:GLY993 3.7 52.7 1.0 O B:ARG980 3.8 41.4 1.0 N B:ILE982 3.9 36.4 1.0 CB B:ASP994 4.0 44.0 1.0 C22 B:LMM3134 4.0 53.4 1.0 N B:GLY993 4.0 44.3 1.0 CD1 B:LEU983 4.1 42.2 1.0 CD2 B:LEU983 4.2 45.0 1.0 CB B:ASN981 4.2 27.6 1.0 N B:ASN981 4.3 35.6 1.0 OD1 B:ASN981 4.4 39.0 1.0 CA B:ASP994 4.4 43.2 1.0 C B:ARG980 4.4 39.0 1.0 C B:ILE982 4.6 42.9 1.0 CA B:ILE982 4.7 36.9 1.0 N B:LEU983 4.7 39.6 1.0 CG B:ASN981 4.8 42.2 1.0 CB B:LEU983 4.9 39.4 1.0 O B:ILE982 4.9 43.2 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