Fluorine in PDB 5lxd: Crystal Structure of DYRK2 in Complex with Eht 1610 (Compound 2)

All present enzymatic activity of Crystal Structure of DYRK2 in Complex with Eht 1610 (Compound 2):
2.7.12.1;

The structure of Crystal Structure of DYRK2 in Complex with Eht 1610 (Compound 2), PDB code: 5lxd was solved by A.Chaikuad, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, T.Besson, 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)	47.04 / 2.58
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	66.240, 130.000, 136.330, 90.00, 90.40, 90.00
R / Rfree (%)	19.7 / 25.3

The binding sites of Fluorine atom in the Crystal Structure of DYRK2 in Complex with Eht 1610 (Compound 2) (pdb code 5lxd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of DYRK2 in Complex with Eht 1610 (Compound 2), PDB code: 5lxd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of DYRK2 in Complex with Eht 1610 (Compound 2)


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 DYRK2 in Complex with Eht 1610 (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:69.0 occ:1.00 FAD A:7A7501 0.0 69.0 1.0 CAT A:7A7501 1.3 63.1 1.0 CAJ A:7A7501 2.3 60.3 1.0 CAU A:7A7501 2.3 66.2 1.0 NAN A:7A7501 2.8 59.5 1.0 C A:GLY156 3.2 65.5 1.0 CA A:GLY156 3.3 65.0 1.0 C6 A:7A7501 3.4 53.7 1.0 CZ A:PHE160 3.4 63.9 1.0 N1 A:7A7501 3.5 52.3 1.0 N A:LYS157 3.5 65.7 1.0 CAS A:7A7501 3.5 62.8 1.0 O A:GLY156 3.6 68.5 1.0 CAG A:7A7501 3.6 65.7 1.0 CG2 A:VAL163 3.6 55.3 1.0 CE2 A:PHE160 3.8 66.7 1.0 CB A:VAL163 4.0 56.6 1.0 CAF A:7A7501 4.0 61.6 1.0 N A:GLY156 4.1 66.7 1.0 CA A:LYS157 4.3 67.3 1.0 N A:VAL163 4.4 60.6 1.0 C5 A:7A7501 4.5 49.9 1.0 CE1 A:PHE160 4.6 63.8 1.0 C2 A:7A7501 4.6 53.5 1.0 OAP A:7A7501 4.6 63.8 1.0 C A:LYS157 4.7 65.4 1.0 O A:LYS157 4.7 64.1 1.0 SAQ A:7A7501 4.8 51.6 1.0 CA A:VAL163 4.9 58.0 1.0 C A:ILE155 5.0 66.1 1.0 CG2 A:ILE155 5.0 69.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of DYRK2 in Complex with Eht 1610 (Compound 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of DYRK2 in Complex with Eht 1610 (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:73.9 occ:1.00 FAD B:7A7501 0.0 73.9 1.0 CAT B:7A7501 1.4 62.5 1.0 CAJ B:7A7501 2.4 62.2 1.0 CAU B:7A7501 2.4 62.7 1.0 NAN B:7A7501 2.7 60.4 1.0 C B:GLY156 3.3 70.5 1.0 CA B:GLY156 3.3 67.6 1.0 C6 B:7A7501 3.3 51.5 1.0 CZ B:PHE160 3.5 72.9 1.0 N1 B:7A7501 3.5 51.9 1.0 CG2 B:VAL163 3.6 57.4 1.0 N B:LYS157 3.6 72.4 1.0 O B:GLY156 3.6 72.2 1.0 CAS B:7A7501 3.6 67.2 1.0 CAG B:7A7501 3.7 64.7 1.0 CE2 B:PHE160 3.9 72.5 1.0 CB B:VAL163 4.0 57.7 1.0 CAF B:7A7501 4.1 66.6 1.0 N B:GLY156 4.1 67.4 1.0 CA B:LYS157 4.4 75.1 1.0 C5 B:7A7501 4.4 47.0 1.0 N B:VAL163 4.5 63.0 1.0 CE1 B:PHE160 4.6 73.1 1.0 C2 B:7A7501 4.6 50.2 1.0 OAP B:7A7501 4.7 66.2 1.0 O B:LYS157 4.8 72.6 1.0 C B:LYS157 4.8 72.2 1.0 SAQ B:7A7501 4.9 48.5 1.0 CA B:VAL163 4.9 59.2 1.0 O B:HOH689 4.9 52.9 1.0 CAZ B:7A7501 4.9 47.7 1.0 CG2 B:ILE155 4.9 67.3 1.0 C B:ILE155 5.0 66.3 1.0

A.Chaikuad, J.Diharce, M.Schroder, A.Foucourt, B.Leblond, A.S.Casagrande, L.Desire, P.Bonnet, S.Knapp, T.Besson. An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-F] Quinazoline-2-Carbimidates (Eht 1610 and Eht 5372) Confers High Selectivity For Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases. J. Med. Chem. V. 59 10315 2016.
ISSN: ISSN 1520-4804
PubMed: 27766861
DOI: 10.1021/ACS.JMEDCHEM.6B01083