Fluorine in PDB 8hlt: The Co-Crystal Structure of DYRK2 with Yk-2-99B

All present enzymatic activity of The Co-Crystal Structure of DYRK2 with Yk-2-99B:
2.7.12.1;

The structure of The Co-Crystal Structure of DYRK2 with Yk-2-99B, PDB code: 8hlt was solved by H.T.Shen, Y.B.Xiao, K.Yuan, P.Yang, Q.N.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.85 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	129.82, 60.67, 155.34, 90, 113.08, 90
R / Rfree (%)	20.9 / 26.7

The binding sites of Fluorine atom in the The Co-Crystal Structure of DYRK2 with Yk-2-99B (pdb code 8hlt). 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-2-99B, PDB code: 8hlt:
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-2-99B


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-2-99B within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:67.3 occ:1.00 F01 A:XSE501 0.0 67.3 1.0 C02 A:XSE501 1.3 56.8 1.0 H2 A:XSE501 2.2 74.9 1.0 C03 A:XSE501 2.3 60.9 1.0 C01 A:XSE501 2.3 55.5 1.0 H12 A:XSE501 2.5 73.2 1.0 C12 A:XSE501 2.8 62.4 1.0 C11 A:XSE501 2.9 60.2 1.0 N06 A:XSE501 3.5 61.1 1.0 N02 A:XSE501 3.5 55.2 1.0 CB A:ALA176 3.8 54.9 1.0 CB A:PHE228 3.9 57.5 1.0 C04 A:XSE501 4.0 62.7 1.0 CG A:PHE228 4.0 59.0 1.0 C08 A:XSE501 4.1 67.2 1.0 CD1 A:PHE228 4.2 57.2 1.0 C10 A:XSE501 4.3 65.7 1.0 CD1 A:ILE212 4.4 60.5 1.0 O A:GLU229 4.5 67.8 1.0 CG1 A:ILE212 4.5 55.1 1.0 CD2 A:PHE228 4.7 52.9 1.0 H1 A:XSE501 4.7 78.9 1.0 CD1 A:ILE294 4.8 49.0 1.0 N03 A:XSE501 4.9 67.5 1.0 CG1 A:VAL163 4.9 58.4 1.0 CB A:ILE294 4.9 59.1 1.0 CE1 A:PHE228 4.9 52.7 1.0 CD1 A:LEU282 5.0 56.9 1.0

Fluorine binding site 2 out of 2 in the The Co-Crystal Structure of DYRK2 with Yk-2-99B


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-2-99B within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:85.7 occ:1.00 F01 B:XSE501 0.0 85.7 1.0 C02 B:XSE501 1.4 82.8 1.0 H2 B:XSE501 2.1 93.3 1.0 C03 B:XSE501 2.3 86.5 1.0 C01 B:XSE501 2.4 78.0 1.0 H12 B:XSE501 2.5 103.9 1.0 C12 B:XSE501 2.7 77.7 1.0 C11 B:XSE501 2.9 70.8 1.0 CB B:PHE228 3.4 92.2 1.0 N06 B:XSE501 3.6 85.7 1.0 CG B:PHE228 3.6 96.5 1.0 N02 B:XSE501 3.6 82.7 1.0 CB B:ALA176 3.8 89.2 1.0 CD1 B:PHE228 3.8 92.9 1.0 CD1 B:ILE212 3.9 91.4 1.0 C08 B:XSE501 4.0 78.3 1.0 C04 B:XSE501 4.0 82.6 1.0 CG1 B:ILE212 4.1 91.3 1.0 O B:GLU229 4.3 89.0 1.0 CD2 B:PHE228 4.3 98.3 1.0 C10 B:XSE501 4.3 71.9 1.0 CE1 B:PHE228 4.6 94.5 1.0 N03 B:XSE501 4.7 75.2 1.0 CG2 B:ILE294 4.8 77.4 1.0 H1 B:XSE501 4.8 86.3 1.0 CA B:PHE228 4.8 96.3 1.0 CB B:ILE294 4.9 74.6 1.0

K.Yuan, H.Shen, M.Zheng, F.Xia, Q.Li, W.Chen, M.Ji, H.Yang, X.Zhuang, Z.Cai, W.Min, X.Wang, Y.Xiao, P.Yang. Discovery of Potent DYRK2 Inhibitors with High Selectivity, Great Solubility, and Excellent Safety Properties For the Treatment of Prostate Cancer. J.Med.Chem. V. 66 4215 2023.
ISSN: ISSN 0022-2623
PubMed: 36800260
DOI: 10.1021/ACS.JMEDCHEM.3C00106