Fluorine in PDB 2b7a: The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor

All present enzymatic activity of The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor:
2.7.1.112;

The structure of The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor, PDB code: 2b7a was solved by I.S.Lucet, E.Fantino, M.Styles, R.Bamert, O.Patel, S.E.Broughton, M.Walter, C.J.Burns, H.Treutlein, A.F.Wilks, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.00 / 2.00
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	111.273, 111.273, 70.577, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 24.9

The binding sites of Fluorine atom in the The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor (pdb code 2b7a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor, PDB code: 2b7a:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:26.0 occ:1.00 F1 A:IZA2001 0.0 26.0 1.0 C6 A:IZA2001 1.5 26.5 1.0 C7 A:IZA2001 2.5 26.8 1.0 C5 A:IZA2001 2.5 27.3 1.0 O A:HOH382 3.3 50.4 1.0 CA A:GLY935 3.5 24.8 1.0 O A:LEU932 3.6 23.9 1.0 CE1 A:TYR931 3.6 25.9 1.0 CD2 A:LEU855 3.6 33.6 1.0 C4 A:IZA2001 3.7 27.1 1.0 N A:GLY935 3.7 25.1 1.0 C8 A:IZA2001 3.7 26.6 1.0 OH A:TYR931 3.9 29.9 1.0 CZ A:TYR931 4.1 28.3 1.0 C3 A:IZA2001 4.2 26.2 1.0 O A:PRO933 4.3 25.5 1.0 C A:PRO933 4.5 25.5 1.0 CD1 A:TYR931 4.6 26.7 1.0 CD1 A:LEU855 4.6 32.4 1.0 CG A:LEU855 4.6 32.5 1.0 C A:LEU932 4.7 25.4 1.0 C A:TYR934 4.7 25.8 1.0 O0 A:IZA2001 4.8 27.2 1.0 CA A:PRO933 4.8 25.5 1.0 O A:HOH243 4.8 41.1 1.0 C A:GLY935 4.9 24.9 1.0 N A:TYR934 5.0 25.4 1.0

Fluorine binding site 2 out of 2 in the The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F2002 b:24.1 occ:1.00 F1 B:IZA2002 0.0 24.1 1.0 C6 B:IZA2002 1.5 25.1 1.0 C7 B:IZA2002 2.5 24.4 1.0 C5 B:IZA2002 2.5 25.0 1.0 O B:HOH268 3.2 43.1 1.0 O B:HOH338 3.3 48.4 1.0 O B:PRO933 3.4 32.8 1.0 O B:LEU932 3.5 30.6 1.0 O B:HOH25 3.5 69.8 1.0 CD2 B:LEU855 3.6 39.5 1.0 CA B:GLY935 3.6 32.2 1.0 C4 B:IZA2002 3.7 24.9 1.0 C8 B:IZA2002 3.7 24.8 1.0 N B:GLY935 3.8 32.8 1.0 C B:PRO933 3.8 32.9 1.0 CA B:PRO933 4.0 32.5 1.0 CE1 B:TYR931 4.0 30.1 1.0 C3 B:IZA2002 4.2 25.5 1.0 O B:HOH111 4.3 43.0 1.0 C B:LEU932 4.3 31.4 1.0 CG B:LEU855 4.5 39.5 1.0 O B:HOH334 4.5 68.3 1.0 OH B:TYR931 4.5 32.9 1.0 CB B:LEU855 4.6 39.3 1.0 N B:PRO933 4.6 32.2 1.0 CD1 B:LEU855 4.6 38.8 1.0 C B:TYR934 4.7 33.4 1.0 CZ B:TYR931 4.7 32.6 1.0 N B:TYR934 4.7 33.1 1.0 O0 B:IZA2002 4.8 25.1 1.0 CD1 B:TYR931 4.9 31.3 1.0

I.S.Lucet, E.Fantino, M.Styles, R.Bamert, O.Patel, S.E.Broughton, M.Walter, C.J.Burns, H.Treutlein, A.F.Wilks, J.Rossjohn. The Structural Basis of Janus Kinase 2 Inhibition By A Potent and Specific Pan-Janus Kinase Inhibitor. Blood V. 107 176 2006.
ISSN: ISSN 0006-4971
PubMed: 16174768
DOI: 10.1182/BLOOD-2005-06-2413