Chlorine in PDB 7a5d: Structure of DYRK1A in Complex with Compound 16

All present enzymatic activity of Structure of DYRK1A in Complex with Compound 16:
2.7.12.1;

The structure of Structure of DYRK1A in Complex with Compound 16, PDB code: 7a5d 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 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.696, 81.696, 123.601, 90, 90, 90
R / Rfree (%)	16.7 / 19.8

The binding sites of Chlorine atom in the Structure of DYRK1A in Complex with Compound 16 (pdb code 7a5d). 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 16, PDB code: 7a5d:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of DYRK1A in Complex with Compound 16


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 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:23.6 occ:1.00 OG A:SER310 3.0 27.1 1.0 N A:GLN323 3.1 18.5 1.0 CB A:SER310 3.6 22.6 1.0 CA A:ILE322 3.8 19.5 1.0 O A:CYS286 3.9 18.4 1.0 C A:ILE322 3.9 18.4 1.0 CA A:GLN323 3.9 17.2 1.0 CB A:ILE322 4.0 23.2 1.0 CG2 A:ILE322 4.3 28.1 1.0 C A:GLN323 4.4 18.7 1.0 CB A:ASP287 4.5 18.2 1.0 O A:GLN323 4.5 18.6 1.0 CG A:ASP287 4.6 21.1 1.0 C A:CYS286 4.8 19.2 1.0 OD1 A:ASP287 4.9 20.8 1.0 CA A:SER310 4.9 22.6 1.0 OD2 A:ASP287 4.9 21.5 1.0 O A:PTR321 5.0 21.0 1.0

Chlorine binding site 2 out of 2 in the Structure of DYRK1A in Complex with Compound 16


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 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:67.3 occ:1.00 O A:HOH850 2.0 54.2 1.0 OH A:TYR327 2.9 18.3 1.0 OE1 A:GLU291 3.2 22.2 1.0 O A:HOH862 3.3 55.9 1.0 CD1 A:TYR246 3.5 31.6 1.0 OE2 A:GLU291 3.6 40.4 1.0 CE1 A:TYR246 3.6 36.4 1.0 OE1 A:GLU353 3.7 21.6 1.0 CD A:GLU291 3.7 35.4 1.0 O A:HOH892 3.9 39.5 1.0 CZ A:TYR327 4.0 18.4 1.0 CE2 A:TYR327 4.2 17.9 1.0 CD A:PRO290 4.2 20.5 1.0 CG A:PRO290 4.3 19.9 1.0 CG A:TYR246 4.4 26.6 1.0 CZ A:TYR246 4.5 41.9 1.0 CD A:GLU353 4.5 22.7 1.0 OE2 A:GLU353 4.6 22.6 1.0 O A:HOH733 4.7 49.0 1.0 CB A:PRO290 4.9 18.9 1.0 CD2 A:PHE326 4.9 21.5 1.0 CB A:TYR246 5.0 21.5 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