Fluorine in PDB 3g90: Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One

All present enzymatic activity of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One:
2.7.11.24;

The structure of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One, PDB code: 3g90 was solved by X.Xie, M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.26 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.655, 72.289, 107.189, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 26.6

The binding sites of Fluorine atom in the Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One (pdb code 3g90). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One, PDB code: 3g90:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One within 5.0Å range: probe atom residue distance (Å) B Occ X:F1 b:38.7 occ:1.00 F11 X:J721 0.0 38.7 1.0 C10 X:J721 1.4 37.9 1.0 C9 X:J721 2.4 38.3 1.0 C12 X:J721 2.4 37.5 1.0 O X:MET149 3.2 37.5 1.0 C13 X:J721 3.6 38.4 1.0 C8 X:J721 3.6 39.2 1.0 CD1 X:LEU148 3.9 33.0 1.0 O X:ASP150 3.9 37.1 1.0 CG X:LEU148 4.0 36.1 1.0 CD2 X:LEU148 4.0 36.2 1.0 C18 X:J721 4.1 38.8 1.0 CA X:ASP150 4.2 36.8 1.0 C X:MET149 4.2 37.5 1.0 C X:ASP150 4.3 37.2 1.0 N X:ASP150 4.6 37.0 1.0 O5 X:J721 4.8 39.8 1.0 CD1 X:ILE70 4.8 43.6 1.0 CG2 X:ILE70 4.9 44.9 1.0 C14 X:J721 4.9 39.1 1.0 C7 X:J721 4.9 38.1 1.0 CB X:ALA80 5.0 36.9 1.0

Fluorine binding site 2 out of 2 in the Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Jnk-3 Bound to (Z)-5-Fluoro-1-((6-Fluoro-4H-Benzo[D][1,3]Dioxin-8-Yl) Methyl)-3-(Hydroxyimino)Indolin-2-One within 5.0Å range: probe atom residue distance (Å) B Occ X:F1 b:39.0 occ:1.00 F23 X:J721 0.0 39.0 1.0 C22 X:J721 1.3 38.9 1.0 C21 X:J721 2.4 38.6 1.0 C24 X:J721 2.4 38.7 1.0 CG2 X:VAL78 3.1 38.5 1.0 CG1 X:VAL78 3.3 38.0 1.0 CB X:VAL78 3.6 39.2 1.0 OE1 X:GLN75 3.6 52.3 1.0 C20 X:J721 3.6 38.2 1.0 C25 X:J721 3.6 38.5 1.0 C19 X:J721 4.1 38.2 1.0 CD1 X:LEU206 4.2 38.9 1.0 CE X:MET146 4.3 44.0 1.0 CD X:GLN75 4.3 53.6 1.0 CB X:GLN75 4.7 53.4 1.0 O X:GLN75 4.7 52.4 1.0 CD2 X:LEU206 4.9 38.5 1.0 CG X:GLN75 4.9 54.3 1.0

J.Cao, H.Gao, G.Bemis, F.Salituro, M.Ledeboer, E.Harrington, S.Wilke, P.Taslimi, S.Pazhanisamy, X.Xie, M.Jacobs, J.Green. Structure-Based Design and Parallel Synthesis of N-Benzyl Isatin Oximes As JNK3 Map Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 19 2891 2009.
ISSN: ISSN 0960-894X
PubMed: 19361991
DOI: 10.1016/J.BMCL.2009.03.043