Fluorine in PDB 3zmm: 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: 3zmm was solved by J.Read, I.Green, H.Pollard, T.Howard, R.Mott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.57 / 2.51
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	44.506, 126.688, 135.593, 90.00, 97.22, 90.00
R / Rfree (%)	19.3 / 24.6

The binding sites of Fluorine atom in the Inhibitors of JAK2 Kinase Domain (pdb code 3zmm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Inhibitors of JAK2 Kinase Domain, PDB code: 3zmm:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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:50.7 occ:1.00 F1 A:F9J2133 0.0 50.7 1.0 C13 A:F9J2133 1.3 47.0 1.0 C12 A:F9J2133 2.3 44.9 1.0 C14 A:F9J2133 2.4 45.0 1.0 C A:GLY993 3.2 49.2 1.0 O A:GLY993 3.3 52.1 1.0 C A:ASN981 3.4 43.4 1.0 O A:ASN981 3.5 41.5 1.0 CA A:GLY993 3.5 46.8 1.0 CA A:ASN981 3.5 43.6 1.0 CG A:LEU983 3.5 45.4 1.0 N6 A:F9J2133 3.6 49.0 1.0 N7 A:F9J2133 3.6 46.8 1.0 N A:ASP994 3.7 51.5 1.0 CD2 A:LEU983 3.9 42.9 1.0 CD1 A:LEU983 4.0 45.4 1.0 C11 A:F9J2133 4.0 45.2 1.0 CB A:ASP994 4.0 54.3 1.0 N A:ILE982 4.0 42.6 1.0 O A:ARG980 4.1 45.1 1.0 N A:GLY993 4.1 47.4 1.0 CB A:ASN981 4.4 45.5 1.0 CA A:ASP994 4.4 53.9 1.0 C A:ILE982 4.5 46.7 1.0 N A:LEU983 4.5 46.7 1.0 N A:ASN981 4.5 43.0 1.0 OD1 A:ASN981 4.6 50.5 1.0 CA A:ILE982 4.6 45.5 1.0 C A:ARG980 4.7 44.9 1.0 CB A:LEU983 4.7 46.5 1.0 O A:ILE982 4.8 45.5 1.0 CG A:ASN981 5.0 48.0 1.0

Fluorine binding site 2 out of 4 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 A:F2133 b:46.7 occ:1.00 F2 A:F9J2133 0.0 46.7 1.0 C7 A:F9J2133 1.3 43.2 1.0 C8 A:F9J2133 2.3 42.3 1.0 C6 A:F9J2133 2.4 43.9 1.0 O1 A:F9J2133 2.6 47.2 1.0 C18 A:F9J2133 2.7 46.7 1.0 N8 A:F9J2133 2.8 49.5 1.0 O A:HOH2017 3.2 55.7 1.0 O A:LEU855 3.5 53.3 1.0 N4 A:F9J2133 3.5 41.4 1.0 N5 A:F9J2133 3.6 40.9 1.0 C17 A:F9J2133 3.6 48.7 1.0 C5 A:F9J2133 4.0 41.3 1.0 C9 A:F9J2133 4.1 47.7 1.0 C15 A:F9J2133 4.3 53.2 1.0 CB A:LEU855 4.3 50.7 1.0 C A:LEU855 4.3 53.0 1.0 CA A:LEU855 4.5 52.4 1.0 CD2 A:LEU855 4.5 45.1 1.0 CA A:GLY935 4.7 45.5 1.0 C10 A:F9J2133 4.8 43.7 1.0 N6 A:F9J2133 4.8 49.0 1.0 O2 A:F9J2133 4.8 56.6 1.0 CG A:LEU855 5.0 46.7 1.0 N A:SER936 5.0 47.6 1.0 C11 A:F9J2133 5.0 45.2 1.0 C16 A:F9J2133 5.0 50.1 1.0

Fluorine binding site 3 out of 4 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 3 of Inhibitors of JAK2 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:F2134 b:66.7 occ:1.00 F1 B:F9J2134 0.0 66.7 1.0 C13 B:F9J2134 1.3 59.3 1.0 C12 B:F9J2134 2.3 61.7 1.0 C14 B:F9J2134 2.4 59.7 1.0 CA B:ASN981 3.5 47.1 1.0 C B:GLY993 3.5 59.1 1.0 C B:ASN981 3.5 46.8 1.0 O B:GLY993 3.5 65.0 1.0 N6 B:F9J2134 3.5 65.1 1.0 N7 B:F9J2134 3.6 63.4 1.0 CG B:LEU983 3.7 47.2 1.0 CA B:GLY993 3.7 55.2 1.0 O B:ASN981 3.7 46.0 1.0 O B:ARG980 3.8 53.0 1.0 CD2 B:LEU983 3.8 46.2 1.0 C11 B:F9J2134 3.9 62.8 1.0 N B:ASP994 4.0 56.9 1.0 CD1 B:LEU983 4.0 46.2 1.0 N B:ILE982 4.1 45.7 1.0 CB B:ASP994 4.2 55.8 1.0 N B:GLY993 4.3 51.7 1.0 CB B:ASN981 4.4 47.1 1.0 N B:ASN981 4.4 49.1 1.0 OD1 B:ASN981 4.5 54.2 1.0 C B:ARG980 4.5 49.5 1.0 C B:ILE982 4.5 47.1 1.0 O B:ILE982 4.6 48.2 1.0 CA B:ASP994 4.7 56.3 1.0 CA B:ILE982 4.7 45.5 1.0 O B:HOH2039 4.8 55.1 1.0 N B:LEU983 4.8 48.3 1.0 CG B:ASN981 4.9 49.7 1.0 CB B:LEU983 5.0 48.1 1.0

Fluorine binding site 4 out of 4 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 4 of Inhibitors of JAK2 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:F2134 b:60.8 occ:1.00 F2 B:F9J2134 0.0 60.8 1.0 C7 B:F9J2134 1.4 52.1 1.0 C8 B:F9J2134 2.3 52.2 1.0 C6 B:F9J2134 2.4 49.4 1.0 C18 B:F9J2134 2.4 61.1 1.0 O1 B:F9J2134 2.6 60.0 1.0 N8 B:F9J2134 2.8 52.6 1.0 O B:LEU855 2.9 75.9 1.0 O B:HOH2020 3.6 56.3 1.0 N4 B:F9J2134 3.6 48.5 1.0 N5 B:F9J2134 3.6 50.5 1.0 C17 B:F9J2134 3.9 63.0 1.0 C B:LEU855 3.9 75.5 1.0 C9 B:F9J2134 4.0 61.2 1.0 C5 B:F9J2134 4.0 52.5 1.0 C15 B:F9J2134 4.1 54.4 1.0 CA B:LEU855 4.3 71.3 1.0 CB B:LEU855 4.4 67.9 1.0 CD2 B:LEU855 4.6 65.0 1.0 C10 B:F9J2134 4.6 58.5 1.0 N6 B:F9J2134 4.7 65.1 1.0 O2 B:F9J2134 4.7 67.7 1.0 C11 B:F9J2134 4.8 62.8 1.0 CA B:GLY935 4.9 58.9 1.0

H.Guan, M.L.Lamb, B.Peng, S.Huang, N.Degrace, J.Read, S.Hussain, J.Wu, C.Rivard, M.Alimzhanov, G.Bebernitz, K.Bell, M.Ye, M.Zinda, S.Ioannidis. Discovery of Novel JAK2-Stat Pathway Inhibitors with Extended Residence Time on Target. Bioorg.Med.Chem.Lett. V. 23 3105 2013.
ISSN: ISSN 0960-894X
PubMed: 23562594
DOI: 10.1016/J.BMCL.2013.02.111