Fluorine in PDB 4l7f: Co-Crystal Structure of JNK1 and AX13587

All present enzymatic activity of Co-Crystal Structure of JNK1 and AX13587:
2.7.11.24;

The structure of Co-Crystal Structure of JNK1 and AX13587, PDB code: 4l7f was solved by R.L.Walter, G.M.Ranieri, A.M.Riggs, H.Weissig, B.Li, K.R.Shreder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.95
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	135.802, 135.802, 94.208, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 19.8

The binding sites of Fluorine atom in the Co-Crystal Structure of JNK1 and AX13587 (pdb code 4l7f). 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 Co-Crystal Structure of JNK1 and AX13587, PDB code: 4l7f:

Fluorine binding site 1 out of 1 in the Co-Crystal Structure of JNK1 and AX13587


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of JNK1 and AX13587 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.9 occ:1.00 F60 A:1V5401 0.0 36.9 1.0 C53 A:1V5401 1.4 33.2 1.0 C52 A:1V5401 2.4 33.7 1.0 C54 A:1V5401 2.4 33.1 1.0 H57 A:1V5401 2.6 32.2 1.0 H58 A:1V5401 2.7 32.1 1.0 O A:GLN37 2.9 55.4 1.0 CA A:GLY38 3.1 47.9 1.0 C A:GLN37 3.2 55.2 1.0 CD2 A:LEU57 3.2 34.8 1.0 N A:GLY38 3.2 52.2 1.0 O A:LYS56 3.3 26.2 1.0 C51 A:1V5401 3.6 32.5 1.0 C55 A:1V5401 3.7 33.0 1.0 C A:GLY38 3.7 44.6 1.0 C A:LYS56 4.0 26.4 1.0 N A:ILE39 4.1 40.7 1.0 C50 A:1V5401 4.2 32.1 1.0 CA A:LEU57 4.2 28.6 1.0 O A:GLY38 4.3 45.1 1.0 CB A:GLN37 4.3 57.9 1.0 CA A:GLN37 4.3 57.2 1.0 CD A:LYS55 4.3 26.6 1.0 N A:LEU57 4.4 26.2 1.0 O A:HOH846 4.4 58.1 1.0 H56 A:1V5401 4.5 33.6 1.0 CG A:LEU57 4.5 31.6 1.0 CB A:LYS55 4.5 23.3 1.0 O A:HOH898 4.5 61.4 1.0 H59 A:1V5401 4.6 33.7 1.0 CB A:LEU57 4.6 28.6 1.0 CG A:GLN37 4.7 61.0 1.0 O A:ILE39 4.8 31.6 1.0 N A:LYS56 4.8 24.0 1.0 CG A:LYS55 5.0 23.0 1.0

B.Li, O.M.Cociorva, T.Nomanbhoy, H.Weissig, Q.Li, K.Nakamura, M.Liyanage, M.C.Zhang, A.Y.Shih, A.Aban, Y.Hu, J.Cajica, L.Pham, J.W.Kozarich, K.R.Shreder. Hit-to-Lead Optimization and Kinase Selectivity of Imidazo[1,2-A]Quinoxalin-4-Amine Derived JNK1 Inhibitors. Bioorg.Med.Chem.Lett. V. 23 5217 2013.
ISSN: ISSN 0960-894X
PubMed: 23916259
DOI: 10.1016/J.BMCL.2013.06.087