Chlorine in PDB 7aj2: Structure of DYRK1A in Complex with Compound 3

All present enzymatic activity of Structure of DYRK1A in Complex with Compound 3:
2.7.12.1;

The structure of Structure of DYRK1A in Complex with Compound 3, PDB code: 7aj2 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 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.729, 81.729, 123.974, 90, 90, 90
R / Rfree (%)	17.5 / 21.8

The binding sites of Chlorine atom in the Structure of DYRK1A in Complex with Compound 3 (pdb code 7aj2). 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 3, PDB code: 7aj2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of DYRK1A in Complex with Compound 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:38.8 occ:1.00 N A:GLN323 3.1 30.2 1.0 OG A:SER310 3.1 46.1 1.0 CB A:SER310 3.7 42.5 1.0 CA A:ILE322 3.7 30.7 1.0 C A:ILE322 3.9 34.3 1.0 O A:CYS286 3.9 35.0 1.0 CA A:GLN323 3.9 29.8 1.0 CB A:ILE322 4.0 36.5 1.0 CG2 A:ILE322 4.3 38.5 1.0 C A:GLN323 4.4 29.7 1.0 CB A:ASP287 4.5 33.1 1.0 O A:GLN323 4.5 32.4 1.0 CG A:ASP287 4.6 36.3 1.0 C A:CYS286 4.8 34.1 1.0 OD2 A:ASP287 4.9 29.5 1.0 OD1 A:ASP287 4.9 34.4 1.0 CA A:SER310 5.0 39.9 1.0

Chlorine binding site 2 out of 2 in the Structure of DYRK1A in Complex with Compound 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:76.9 occ:1.00 O A:HOH746 2.1 56.2 1.0 OH A:TYR327 3.2 29.4 1.0 OE1 A:GLU291 3.3 38.5 1.0 OE2 A:GLU291 3.3 50.4 1.0 CE1 A:TYR246 3.5 54.6 1.0 CD1 A:TYR246 3.5 46.8 1.0 CD A:GLU291 3.7 48.9 1.0 OE1 A:GLU353 3.7 38.3 1.0 O A:HOH824 4.1 53.2 1.0 CZ A:TYR327 4.3 31.2 1.0 CZ A:TYR246 4.4 52.4 1.0 CG A:TYR246 4.4 45.8 1.0 CE2 A:TYR327 4.4 30.5 1.0 CG A:PRO290 4.5 30.2 1.0 O A:HOH736 4.5 70.6 1.0 CD A:PRO290 4.5 32.2 1.0 CD A:GLU353 4.6 37.8 1.0 OE2 A:GLU353 4.7 34.1 1.0 CD2 A:PHE326 4.9 33.3 1.0 OH A:TYR246 4.9 63.9 1.0 CB A:PRO290 5.0 31.8 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