Fluorine in PDB 3fi3: Crystal Structure of JNK3 with Indazole Inhibitor, Sr-3737

All present enzymatic activity of Crystal Structure of JNK3 with Indazole Inhibitor, Sr-3737:
2.7.11.24;

The structure of Crystal Structure of JNK3 with Indazole Inhibitor, Sr-3737, PDB code: 3fi3 was solved by J.E.Habel, D.Duckett, P.Lograsso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.94 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.862, 124.105, 69.519, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 24.9

The binding sites of Fluorine atom in the Crystal Structure of JNK3 with Indazole Inhibitor, Sr-3737 (pdb code 3fi3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of JNK3 with Indazole Inhibitor, Sr-3737, PDB code: 3fi3:

Fluorine binding site 1 out of 1 in the Crystal Structure of JNK3 with Indazole Inhibitor, Sr-3737


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of JNK3 with Indazole Inhibitor, Sr-3737 within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:44.0 occ:1.00 F38 A:JK2600 0.0 44.0 1.0 C28 A:JK2600 1.4 34.7 1.0 C07 A:JK2600 2.4 25.9 1.0 C31 A:JK2600 2.5 31.1 1.0 N21 A:JK2600 2.9 23.0 1.0 O A:HOH500 3.5 40.1 1.0 C04 A:JK2600 3.6 26.0 1.0 C10 A:JK2600 3.7 23.1 1.0 CD A:LYS93 3.7 40.5 1.0 CB A:LEU206 3.9 32.0 1.0 O A:HOH504 3.9 42.8 1.0 CD1 A:LEU206 3.9 34.0 1.0 O A:LEU206 3.9 37.7 1.0 NZ A:LYS93 3.9 51.6 1.0 C26 A:JK2600 4.2 18.9 1.0 C05 A:JK2600 4.2 19.2 1.0 CD1 A:ILE124 4.3 36.7 1.0 CG A:LEU206 4.3 34.7 1.0 CE A:LYS93 4.4 48.1 1.0 CD2 A:LEU206 4.6 32.1 1.0 CE A:MET115 4.6 41.4 1.0 C A:LEU206 4.6 40.8 1.0 CA A:LEU206 4.7 32.4 1.0 C17 A:JK2600 4.8 20.1 1.0 CG A:LYS93 5.0 33.5 1.0

T.Kamenecka, J.Habel, D.Duckett, W.Chen, Y.Y.Ling, B.Frackowiak, R.Jiang, Y.Shin, X.Song, P.Lograsso. Structure-Activity Relationships and X-Ray Structures Describing the Selectivity of Aminopyrazole Inhibitors For C-Jun N-Terminal Kinase 3 (JNK3) Over P38. J.Biol.Chem. V. 284 12853 2009.
ISSN: ISSN 0021-9258
PubMed: 19261605
DOI: 10.1074/JBC.M809430200