Chlorine in PDB 7aj8: Structure of DYRK1A in Complex with Compound 25

All present enzymatic activity of Structure of DYRK1A in Complex with Compound 25:
2.7.12.1;

The structure of Structure of DYRK1A in Complex with Compound 25, PDB code: 7aj8 was solved by P.Dokurno, A.E.Surgenor, A.Kotschy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.576, 81.576, 123.931, 90, 90, 90
R / Rfree (%)	17.3 / 21

The binding sites of Chlorine atom in the Structure of DYRK1A in Complex with Compound 25 (pdb code 7aj8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of DYRK1A in Complex with Compound 25, PDB code: 7aj8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of DYRK1A in Complex with Compound 25


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of DYRK1A in Complex with Compound 25 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:29.0 occ:1.00 OG A:SER310 3.1 32.7 1.0 N A:GLN323 3.2 23.1 1.0 CB A:SER310 3.5 31.4 1.0 CA A:ILE322 3.7 25.2 1.0 C A:ILE322 3.9 25.5 1.0 CB A:ILE322 4.0 30.4 1.0 O A:CYS286 4.0 26.0 1.0 CA A:GLN323 4.0 21.2 1.0 CG2 A:ILE322 4.3 33.0 1.0 C A:GLN323 4.4 22.5 1.0 O A:GLN323 4.5 23.5 1.0 CB A:ASP287 4.6 22.9 1.0 CG A:ASP287 4.6 22.2 1.0 C A:CYS286 4.8 24.6 1.0 OD1 A:ASP287 4.9 26.8 1.0 CA A:SER310 4.9 29.8 1.0 OD2 A:ASP287 5.0 23.4 1.0 O A:PTR321 5.0 27.2 1.0

Chlorine binding site 2 out of 2 in the Structure of DYRK1A in Complex with Compound 25


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of DYRK1A in Complex with Compound 25 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:71.2 occ:1.00 O A:HOH830 2.9 56.9 1.0 OH A:TYR327 3.1 20.9 1.0 CE1 A:TYR246 3.5 43.5 1.0 OE2 A:GLU291 3.5 54.3 1.0 CD1 A:TYR246 3.6 36.6 1.0 OE1 A:GLU291 3.7 32.2 1.0 OE1 A:GLU353 3.7 28.4 1.0 CD A:GLU291 4.0 43.6 1.0 O A:HOH856 4.1 46.7 1.0 CZ A:TYR327 4.2 22.3 1.0 O A:HOH682 4.3 58.8 1.0 CZ A:TYR246 4.4 49.0 1.0 CE2 A:TYR327 4.5 21.1 1.0 CG A:TYR246 4.5 34.0 1.0 CD A:GLU353 4.6 28.9 1.0 OE2 A:GLU353 4.6 26.5 1.0 CD2 A:PHE326 4.7 28.5 1.0 CD A:PRO290 4.7 25.0 1.0 CG A:PRO290 4.7 24.5 1.0 OH A:TYR246 4.9 59.0 1.0 O A:HOH674 4.9 30.0 1.0 CE2 A:PHE326 4.9 30.4 1.0 CG A:PRO359 4.9 36.8 1.0 O A:HOH790 4.9 35.1 1.0

C.Weber, M.Sipos, A.Paczal, B.Balint, V.Kun, N.Foloppe, P.Dokurno, A.J.Massey, D.L.Walmsley, R.E.Hubbard, J.Murray, K.Benwell, T.Edmonds, D.Demarles, A.Bruno, M.Burbridge, F.Cruzalegui, A.Kotschy. Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33975430
DOI: 10.1021/ACS.JMEDCHEM.1C00023