Fluorine in PDB 7ejv: The Co-Crystal Structure of DYRK2 with Yk-2-69

All present enzymatic activity of The Co-Crystal Structure of DYRK2 with Yk-2-69:
2.7.12.1;

The structure of The Co-Crystal Structure of DYRK2 with Yk-2-69, PDB code: 7ejv was solved by Z.Li, Y.Xiao, K.Yuan, W.Kuang, Y.Xiuquan, P.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.86 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	60.86, 129.387, 291.733, 90, 90, 90
R / Rfree (%)	20.1 / 24.6

The binding sites of Fluorine atom in the The Co-Crystal Structure of DYRK2 with Yk-2-69 (pdb code 7ejv). 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 Co-Crystal Structure of DYRK2 with Yk-2-69, PDB code: 7ejv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Co-Crystal Structure of DYRK2 with Yk-2-69


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Co-Crystal Structure of DYRK2 with Yk-2-69 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:72.6 occ:1.00 F01 A:YK2501 0.0 72.6 1.0 C14 A:YK2501 1.4 76.0 1.0 C16 A:YK2501 2.3 77.7 1.0 C12 A:YK2501 2.4 67.8 1.0 C20 A:YK2501 2.8 67.8 1.0 C13 A:YK2501 3.0 67.0 1.0 CB A:PHE228 3.2 81.0 1.0 N07 A:YK2501 3.3 74.2 1.0 CG A:PHE228 3.6 79.2 1.0 CD1 A:ILE212 3.6 74.4 1.0 CB A:ALA176 3.7 71.5 1.0 N05 A:YK2501 3.7 64.0 1.0 CD1 A:PHE228 3.8 75.8 1.0 O A:GLU229 3.9 85.1 1.0 CG1 A:ILE212 4.0 74.5 1.0 C10 A:YK2501 4.0 71.0 1.0 C22 A:YK2501 4.1 68.9 1.0 C17 A:YK2501 4.3 64.9 1.0 CD2 A:PHE228 4.4 85.0 1.0 CA A:PHE228 4.5 90.1 1.0 CD1 A:LEU282 4.6 58.5 1.0 CG2 A:ILE294 4.6 71.7 1.0 CE1 A:PHE228 4.8 72.0 1.0 C A:PHE228 4.8 89.0 1.0 C A:GLU229 5.0 82.5 1.0

Fluorine binding site 2 out of 2 in the The Co-Crystal Structure of DYRK2 with Yk-2-69


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Co-Crystal Structure of DYRK2 with Yk-2-69 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:49.8 occ:1.00 F01 B:YK2501 0.0 49.8 1.0 C14 B:YK2501 1.4 51.0 1.0 C16 B:YK2501 2.3 50.0 1.0 C12 B:YK2501 2.5 42.0 1.0 C20 B:YK2501 2.8 42.8 1.0 C13 B:YK2501 3.0 47.1 1.0 CB B:PHE228 3.4 38.5 1.0 CG B:PHE228 3.5 39.9 1.0 N07 B:YK2501 3.6 41.7 1.0 CD1 B:ILE212 3.6 46.1 1.0 CD1 B:PHE228 3.7 38.0 1.0 CG1 B:ILE212 3.7 39.9 1.0 N05 B:YK2501 3.8 37.6 1.0 C10 B:YK2501 4.0 40.9 1.0 C22 B:YK2501 4.1 43.3 1.0 CG2 B:ILE294 4.2 44.0 1.0 CB B:ALA176 4.2 42.3 1.0 CD2 B:PHE228 4.3 38.9 1.0 O B:GLU229 4.3 47.6 1.0 C17 B:YK2501 4.4 45.1 1.0 CE1 B:PHE228 4.5 37.9 1.0 CD1 B:LEU282 4.6 49.6 1.0 CB B:ILE294 4.8 45.6 1.0 CB B:ILE212 4.8 41.9 1.0 CA B:PHE228 4.9 42.7 1.0

K.Yuan, Z.Li, W.Kuang, X.Wang, M.Ji, W.Chen, J.Ding, J.Li, W.Min, C.Sun, X.Ye, M.Lu, L.Wang, H.Ge, Y.Jiang, H.Hao, Y.Xiao, P.Yang. Targeting Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 2 with A Highly Selective Inhibitor For the Treatment of Prostate Cancer. Nat Commun V. 13 2903 2022.
ISSN: ESSN 2041-1723
PubMed: 35614066
DOI: 10.1038/S41467-022-30581-4