Chlorine in PDB 7a5l: Tructure of DYRK1A in Complex with Compound 24

All present enzymatic activity of Tructure of DYRK1A in Complex with Compound 24:
2.7.12.1;

The structure of Tructure of DYRK1A in Complex with Compound 24, PDB code: 7a5l was solved by P.Dokurno, A.E.Surgenor, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.75, 81.75, 123.871, 90, 90, 90
R / Rfree (%)	16.8 / 21.9

The binding sites of Chlorine atom in the Tructure of DYRK1A in Complex with Compound 24 (pdb code 7a5l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Tructure of DYRK1A in Complex with Compound 24, PDB code: 7a5l:

Chlorine binding site 1 out of 1 in the Tructure of DYRK1A in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tructure of DYRK1A in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:27.2 occ:1.00 N A:GLN323 3.2 19.9 1.0 OG A:SER310 3.4 35.8 1.0 CB A:SER310 3.6 29.9 1.0 CA A:ILE322 3.6 21.3 1.0 CB A:ILE322 3.8 22.2 1.0 C A:ILE322 3.9 21.1 1.0 O A:CYS286 4.0 22.1 1.0 CA A:GLN323 4.1 19.5 1.0 CG2 A:ILE322 4.2 24.0 1.0 C A:GLN323 4.5 20.7 1.0 CB A:ASP287 4.5 20.9 1.0 O A:GLN323 4.6 20.9 1.0 CG A:ASP287 4.7 20.7 1.0 C A:CYS286 4.8 20.8 1.0 O A:PTR321 4.9 25.4 1.0 N A:ILE322 5.0 22.7 1.0 CB A:CYS286 5.0 22.0 1.0 CA A:SER310 5.0 28.8 1.0 OD1 A:ASP287 5.0 22.0 1.0 OD2 A:ASP287 5.0 22.8 1.0

D.Lee Walmsley, J.B.Murray, P.Dokurno, A.J.Massey, K.Benwell, A.Fiumana, N.Foloppe, S.Ray, J.Smith, A.E.Surgenor, T.Edmonds, D.Demarles, M.Burbridge, F.Cruzalegui, A.Kotschy, R.E.Hubbard. Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34143631
DOI: 10.1021/ACS.JMEDCHEM.1C00024