Fluorine in PDB 7orf: Crystal Structure of JNK3 in Complex with Fmu-001-367 (Compound 1)

All present enzymatic activity of Crystal Structure of JNK3 in Complex with Fmu-001-367 (Compound 1):
2.7.11.24;

The structure of Crystal Structure of JNK3 in Complex with Fmu-001-367 (Compound 1), PDB code: 7orf was solved by A.Chaikuad, P.Koch, S.Laufer, S.Knapp, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.11 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.849, 71.17, 108.09, 90, 90, 90
R / Rfree (%)	16.7 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of JNK3 in Complex with Fmu-001-367 (Compound 1) (pdb code 7orf). 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 in Complex with Fmu-001-367 (Compound 1), PDB code: 7orf:

Fluorine binding site 1 out of 1 in the Crystal Structure of JNK3 in Complex with Fmu-001-367 (Compound 1)


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 in Complex with Fmu-001-367 (Compound 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:15.3 occ:1.00 F A:0G3501 0.0 15.3 1.0 C A:0G3501 1.4 15.1 1.0 C31 A:0G3501 2.3 14.5 1.0 C1 A:0G3501 2.4 14.9 1.0 C A:LEU144 3.1 14.2 1.0 O A:LEU144 3.2 14.5 1.0 N A:VAL145 3.2 14.3 1.0 CB A:LEU144 3.3 15.3 1.0 C A:VAL145 3.3 14.2 1.0 CD2 A:LEU126 3.3 18.4 1.0 N A:MET146 3.5 13.9 1.0 CA A:VAL145 3.5 14.1 1.0 C30 A:0G3501 3.6 14.7 1.0 CG A:MET146 3.6 14.2 1.0 C2 A:0G3501 3.6 14.7 1.0 CB A:MET146 3.7 14.4 1.0 O A:VAL145 3.8 14.6 1.0 CA A:LEU144 3.8 14.6 1.0 C3 A:0G3501 4.1 14.7 1.0 O A:ALA91 4.2 14.9 1.0 CA A:MET146 4.2 14.5 1.0 SD A:MET146 4.3 14.7 1.0 CG A:LEU144 4.5 16.8 1.0 CD1 A:LEU144 4.6 18.0 1.0 CD1 A:ILE124 4.7 16.1 1.0 CB A:LYS93 4.7 18.3 1.0 N A:LYS93 4.8 16.1 1.0 CG A:LEU126 4.8 18.6 1.0 N A:LEU144 4.9 14.7 1.0

M.Reynders, A.Chaikuad, B.T.Berger, K.Bauer, P.Koch, S.Laufer, S.Knapp, D.Trauner. Controlling the Covalent Reactivity of A Kinase Inhibitor with Light. Angew Chem Int Ed Engl 2021.
ISSN: ESSN 1521-3773
PubMed: 34081840
DOI: 10.1002/ANIE.202103767