Fluorine in PDB 3q32: Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor

All present enzymatic activity of Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor:
2.7.10.2;

The structure of Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor, PDB code: 3q32 was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.46 / 2.50
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	110.590, 110.590, 69.960, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 21

The binding sites of Fluorine atom in the Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor (pdb code 3q32). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor, PDB code: 3q32:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:55.0 occ:1.00 F34 A:J2I1 0.0 55.0 1.0 C9 A:J2I1 1.3 52.2 1.0 C7 A:J2I1 2.3 52.1 1.0 C3 A:J2I1 2.4 50.0 1.0 C23 A:J2I1 2.7 47.7 1.0 CB A:ASP994 3.3 37.8 1.0 OD1 A:ASN981 3.4 41.8 1.0 C20 A:J2I1 3.4 43.2 1.0 C10 A:J2I1 3.6 54.6 1.0 CG A:ASP994 3.7 45.0 1.0 C8 A:J2I1 3.7 51.3 1.0 O A:HOH66 3.9 51.6 1.0 OD1 A:ASP994 3.9 41.2 1.0 C16 A:J2I1 3.9 47.2 1.0 N30 A:J2I1 4.1 45.9 1.0 C4 A:J2I1 4.1 54.0 1.0 O A:ARG980 4.2 37.0 1.0 CA A:ASN981 4.4 30.7 1.0 CG A:ASN981 4.4 43.9 1.0 OD2 A:ASP994 4.4 50.0 1.0 O A:GLY993 4.5 40.5 1.0 C18 A:J2I1 4.6 38.2 1.0 CA A:ASP994 4.6 35.8 1.0 O A:HOH25 4.7 47.2 1.0 CB A:ASN981 4.7 26.8 1.0 F35 A:J2I1 4.7 56.9 1.0 O33 A:J2I1 4.8 48.6 1.0 C A:GLY993 4.9 40.5 1.0 O A:HOH65 4.9 57.6 1.0 N A:ASP994 4.9 36.1 1.0 C A:ARG980 4.9 35.5 1.0 O32 A:J2I1 5.0 50.0 1.0

Fluorine binding site 2 out of 4 in the Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:56.9 occ:1.00 F35 A:J2I1 0.0 56.9 1.0 C10 A:J2I1 1.3 54.6 1.0 C4 A:J2I1 2.3 54.0 1.0 C7 A:J2I1 2.4 52.1 1.0 C23 A:J2I1 2.9 47.7 1.0 C16 A:J2I1 3.0 47.2 1.0 O32 A:J2I1 3.1 50.0 1.0 O A:LYS857 3.1 63.6 1.0 N A:LYS857 3.6 51.1 1.0 C8 A:J2I1 3.6 51.3 1.0 C9 A:J2I1 3.7 52.2 1.0 CA A:GLY856 3.8 41.8 1.0 N30 A:J2I1 3.8 45.9 1.0 C A:LYS857 3.9 62.7 1.0 C A:GLY856 4.0 49.2 1.0 C3 A:J2I1 4.1 50.0 1.0 CA A:LYS857 4.4 52.9 1.0 O A:HOH66 4.4 51.6 1.0 C20 A:J2I1 4.5 43.2 1.0 C19 A:J2I1 4.6 43.1 1.0 O33 A:J2I1 4.7 48.6 1.0 F34 A:J2I1 4.7 55.0 1.0 N A:GLY858 4.8 63.0 1.0 O A:GLY856 4.9 47.1 1.0

Fluorine binding site 3 out of 4 in the Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:55.6 occ:1.00 F34 B:J2I2 0.0 55.6 1.0 C9 B:J2I2 1.3 52.3 1.0 C3 B:J2I2 2.4 50.9 1.0 C7 B:J2I2 2.4 50.2 1.0 C23 B:J2I2 2.8 43.4 1.0 CB B:ASP994 3.1 35.1 1.0 OD1 B:ASN981 3.2 51.3 1.0 CG B:ASP994 3.6 41.0 1.0 C10 B:J2I2 3.6 53.8 1.0 C8 B:J2I2 3.6 51.3 1.0 C20 B:J2I2 3.7 35.5 1.0 OD1 B:ASP994 3.9 41.2 1.0 C16 B:J2I2 4.1 40.0 1.0 C4 B:J2I2 4.1 52.8 1.0 O B:HOH54 4.2 50.0 1.0 CG B:ASN981 4.2 54.8 1.0 OD2 B:ASP994 4.3 45.3 1.0 CA B:ASN981 4.3 36.6 1.0 N30 B:J2I2 4.3 37.2 1.0 CA B:ASP994 4.4 34.1 1.0 C18 B:J2I2 4.5 37.2 1.0 CB B:ASN981 4.6 37.5 1.0 O B:GLY993 4.6 40.8 1.0 N B:ASP994 4.6 34.7 1.0 O B:ARG980 4.6 42.1 1.0 C B:GLY993 4.7 40.4 1.0 F35 B:J2I2 4.8 58.4 1.0 O33 B:J2I2 4.8 50.9 1.0 O B:ASN981 4.9 39.6 1.0

Fluorine binding site 4 out of 4 in the Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Janus Kinase 2 with A Pyrrolotriazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:58.4 occ:1.00 F35 B:J2I2 0.0 58.4 1.0 C10 B:J2I2 1.3 53.8 1.0 C4 B:J2I2 2.3 52.8 1.0 C7 B:J2I2 2.4 50.2 1.0 C16 B:J2I2 2.8 40.0 1.0 C23 B:J2I2 2.9 43.4 1.0 O32 B:J2I2 2.9 42.8 1.0 N30 B:J2I2 3.6 37.2 1.0 C8 B:J2I2 3.6 51.3 1.0 C9 B:J2I2 3.6 52.3 1.0 N B:LYS857 3.9 43.3 1.0 O B:LYS857 4.0 55.4 1.0 CA B:GLY856 4.0 39.1 1.0 C3 B:J2I2 4.1 50.9 1.0 C B:GLY856 4.2 44.2 1.0 C19 B:J2I2 4.3 35.6 1.0 C B:LYS857 4.3 54.0 1.0 C20 B:J2I2 4.3 35.5 1.0 O B:HOH54 4.6 50.0 1.0 C17 B:J2I2 4.6 36.6 1.0 C18 B:J2I2 4.7 37.2 1.0 O33 B:J2I2 4.7 50.9 1.0 CA B:LYS857 4.8 44.8 1.0 F34 B:J2I2 4.8 55.6 1.0 N B:GLY858 4.8 52.8 1.0

L.S.Harikrishnan, M.G.Kamau, H.Wan, J.A.Inghrim, K.Zimmermann, X.Sang, H.A.Mastalerz, W.L.Johnson, G.Zhang, L.J.Lombardo, M.A.Poss, G.L.Trainor, J.S.Tokarski, M.V.Lorenzi, D.You, M.M.Gottardis, K.F.Baldwin, J.Lippy, D.S.Nirschl, R.Qiu, A.V.Miller, J.Khan, J.S.Sack, A.V.Purandare. Pyrrolo[1,2-F]Triazines As JAK2 Inhibitors: Achieving Potency and Selectivity For JAK2 Over JAK3. Bioorg.Med.Chem.Lett. V. 21 1425 2011.
ISSN: ISSN 0960-894X
PubMed: 21282055
DOI: 10.1016/J.BMCL.2011.01.022