Chlorine in PDB 7a4s: Structure of DYRK1A in Complex with Compound 2

All present enzymatic activity of Structure of DYRK1A in Complex with Compound 2:
2.7.12.1;

The structure of Structure of DYRK1A in Complex with Compound 2, PDB code: 7a4s 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)	20.00 / 3.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.086, 85.086, 128.943, 90, 90, 90
R / Rfree (%)	18.4 / 24.4

The binding sites of Chlorine atom in the Structure of DYRK1A in Complex with Compound 2 (pdb code 7a4s). 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 Structure of DYRK1A in Complex with Compound 2, PDB code: 7a4s:

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:93.7 occ:1.00 CL1 A:QYE501 0.0 93.7 1.0 C3 A:QYE501 1.7 77.6 1.0 C2 A:QYE501 2.7 74.8 1.0 C4 A:QYE501 2.7 71.5 1.0 S1 A:QYE501 3.4 64.2 1.0 CD2 A:PHE238 3.9 64.5 1.0 N2 A:QYE501 4.0 77.1 1.0 C5 A:QYE501 4.0 71.9 1.0 CG A:PHE238 4.1 70.5 1.0 CG2 A:VAL222 4.2 60.1 1.0 CB A:PHE238 4.3 68.7 1.0 CG1 A:VAL306 4.3 47.5 1.0 CE2 A:PHE238 4.5 63.9 1.0 C1 A:QYE501 4.5 71.6 1.0 CB A:VAL306 4.6 48.1 1.0 CD1 A:PHE238 4.7 73.3 1.0 C7 A:QYE501 4.9 68.5 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