Chlorine in PDB 7aj4: Structure of DYRK1A in Complex with Compound 5

All present enzymatic activity of Structure of DYRK1A in Complex with Compound 5:
2.7.12.1;

The structure of Structure of DYRK1A in Complex with Compound 5, PDB code: 7aj4 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 (°)	81.615, 81.615, 123.852, 90, 90, 90
R / Rfree (%)	17 / 21.2

The binding sites of Chlorine atom in the Structure of DYRK1A in Complex with Compound 5 (pdb code 7aj4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of DYRK1A in Complex with Compound 5, PDB code: 7aj4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of DYRK1A in Complex with Compound 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:35.2 occ:1.00 CL1 A:RHZ501 0.0 35.2 1.0 C3 A:RHZ501 1.7 35.2 1.0 C2 A:RHZ501 2.7 33.6 1.0 C4 A:RHZ501 2.7 34.1 1.0 O1 A:RHZ501 2.8 37.7 1.0 N A:LEU241 3.3 25.4 1.0 O A:LEU241 3.4 27.4 1.0 CE A:MET240 3.4 33.3 1.0 CB A:ALA186 3.9 25.9 1.0 C A:LEU241 3.9 25.8 1.0 C7 A:RHZ501 3.9 32.6 1.0 CA A:LEU241 4.0 27.6 1.0 C5 A:RHZ501 4.0 38.8 1.0 O A:HOH652 4.0 45.1 1.0 CB A:LEU241 4.1 28.1 1.0 CD1 A:ILE165 4.2 36.8 1.0 C A:MET240 4.2 25.8 1.0 CA A:MET240 4.3 26.9 1.0 C1 A:RHZ501 4.3 41.4 1.0 CD2 A:LEU294 4.3 26.0 1.0 SD A:MET240 4.3 35.2 1.0 O A:HOH843 4.4 55.1 1.0 C6 A:RHZ501 4.5 35.0 1.0 O A:GLU239 4.6 23.5 1.0 CG2 A:ILE165 4.6 43.9 1.0 CG A:LEU241 4.9 29.1 1.0 O A:SER242 4.9 22.7 1.0 CB A:MET240 5.0 28.2 1.0

Chlorine binding site 2 out of 3 in the Structure of DYRK1A in Complex with Compound 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:26.7 occ:1.00 OG A:SER310 3.0 28.7 1.0 N A:GLN323 3.2 21.3 1.0 CB A:SER310 3.6 28.1 1.0 CA A:ILE322 3.7 21.7 1.0 C A:ILE322 3.9 21.8 1.0 CB A:ILE322 3.9 24.6 1.0 O A:CYS286 4.0 20.3 1.0 CA A:GLN323 4.0 20.5 1.0 CG2 A:ILE322 4.2 29.6 1.0 C A:GLN323 4.4 21.4 1.0 CB A:ASP287 4.5 20.6 1.0 O A:GLN323 4.5 20.1 1.0 CG A:ASP287 4.6 21.1 1.0 C A:CYS286 4.8 21.1 1.0 OD1 A:ASP287 4.9 22.2 1.0 CA A:SER310 4.9 27.3 1.0 OD2 A:ASP287 4.9 20.9 1.0

Chlorine binding site 3 out of 3 in the Structure of DYRK1A in Complex with Compound 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of DYRK1A in Complex with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:75.5 occ:1.00 O A:HOH720 2.2 57.4 1.0 O A:HOH831 3.0 51.2 1.0 OH A:TYR327 3.2 18.9 1.0 OE1 A:GLU291 3.3 29.4 1.0 OE2 A:GLU291 3.4 48.9 1.0 CE1 A:TYR246 3.5 39.9 1.0 CD1 A:TYR246 3.5 35.2 1.0 CD A:GLU291 3.7 39.4 1.0 OE1 A:GLU353 3.9 23.6 1.0 O A:HOH862 3.9 45.6 1.0 CZ A:TYR327 4.2 20.0 1.0 O A:HOH689 4.3 49.5 1.0 CE2 A:TYR327 4.4 18.5 1.0 CZ A:TYR246 4.4 44.2 1.0 CG A:TYR246 4.4 31.7 1.0 CD A:PRO290 4.5 22.5 1.0 CG A:PRO290 4.6 22.5 1.0 CD A:GLU353 4.7 25.1 1.0 OE2 A:GLU353 4.8 23.0 1.0 CD2 A:PHE326 4.9 25.1 1.0 OH A:TYR246 4.9 53.0 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