Bromine in PDB 7pww: PARP15 Catalytic Domain in Complex with OUL224

The structure of PARP15 Catalytic Domain in Complex with OUL224, PDB code: 7pww was solved by M.M.Maksimainen, S.Murthy, M.G.Nizi, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.72 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.4, 68.62, 160.08, 90, 90, 90
R / Rfree (%)	18.2 / 22.7

The binding sites of Bromine atom in the PARP15 Catalytic Domain in Complex with OUL224 (pdb code 7pww). 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 PARP15 Catalytic Domain in Complex with OUL224, PDB code: 7pww:

Bromine binding site 1 out of 1 in the PARP15 Catalytic Domain in Complex with OUL224


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of PARP15 Catalytic Domain in Complex with OUL224 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br701 b:69.6 occ:1.00 BR1 A:8B5701 0.0 69.6 1.0 C11 A:8B5701 1.9 54.9 1.0 C10 A:8B5701 2.8 51.8 1.0 C12 A:8B5701 2.8 52.7 1.0 OH A:TYR598 3.4 43.8 1.0 CZ A:TYR598 3.9 42.9 1.0 C9 A:8B5701 4.1 51.2 1.0 C7 A:8B5701 4.1 49.8 1.0 CE1 A:TYR598 4.3 43.4 1.0 CD2 A:LEU659 4.4 28.9 1.0 C8 A:8B5701 4.6 50.8 1.0 CE2 A:TYR598 4.8 38.1 1.0

M.G.Nizi, M.M.Maksimainen, S.Murthy, S.Massari, J.Alaviuhkola, B.E.Lippok, S.T.Sowa, A.Galera-Prat, R.Prunskaite-Hyyrylainen, B.Luscher, P.Korn, L.Lehtio, O.Tabarrini. Potent 2,3-Dihydrophthalazine-1,4-Dione Derivatives As Dual Inhibitors For Mono-Adp-Ribosyltransferases PARP10 and PARP15. Eur.J.Med.Chem. V. 237 14362 2022.
ISSN: ISSN 0223-5234
PubMed: 35500474
DOI: 10.1016/J.EJMECH.2022.114362