Bromine in PDB 7a51: 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: 7a51 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 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.512, 81.512, 123.668, 90, 90, 90
R / Rfree (%)	17.4 / 22

The binding sites of Bromine atom in the Structure of DYRK1A in Complex with Compound 5 (pdb code 7a51). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Structure of DYRK1A in Complex with Compound 5, PDB code: 7a51:

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br501 b:43.6 occ:0.50 BR1 A:QYK501 0.0 43.6 0.5 C2 A:QYK501 1.9 37.5 1.0 O A:HOH828 2.6 45.4 1.0 O A:HOH801 2.7 28.3 1.0 C3 A:QYK501 2.9 31.0 1.0 N1 A:QYK501 2.9 38.5 1.0 C4 A:QYK501 3.2 35.8 1.0 C1 A:QYK501 3.4 41.0 1.0 N2 A:QYK501 4.0 35.2 1.0 C5 A:QYK501 4.1 33.4 1.0 C6 A:QYK501 4.1 32.9 1.0 CG2 A:VAL173 4.2 35.4 1.0 CG2 A:VAL306 4.2 22.8 1.0 O A:HOH704 4.4 30.7 1.0 CB A:VAL306 4.6 20.7 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