Chlorine in PDB 7z1w: PARP15 Catalytic Domain in Complex with OUL246

The structure of PARP15 Catalytic Domain in Complex with OUL246, PDB code: 7z1w was solved by M.M.Maksimainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.65 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.33, 68.47, 159.91, 90, 90, 90
R / Rfree (%)	18 / 21.2

The binding sites of Chlorine atom in the PARP15 Catalytic Domain in Complex with OUL246 (pdb code 7z1w). 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 PARP15 Catalytic Domain in Complex with OUL246, PDB code: 7z1w:

Chlorine binding site 1 out of 1 in the PARP15 Catalytic Domain in Complex with OUL246


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PARP15 Catalytic Domain in Complex with OUL246 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:63.8 occ:1.00 CL1 A:I9L701 0.0 63.8 1.0 C1 A:I9L701 1.7 50.4 1.0 C6 A:I9L701 2.7 46.4 1.0 C2 A:I9L701 2.7 46.5 1.0 CD2 A:TYR591 3.7 24.7 1.0 CE2 A:TYR591 3.8 24.3 1.0 OH A:TYR604 3.8 37.2 1.0 C5 A:I9L701 4.0 44.3 1.0 C3 A:I9L701 4.0 44.6 1.0 O A:ALA583 4.1 66.1 1.0 OH A:TYR598 4.1 40.1 1.0 CB A:ALA583 4.3 72.5 1.0 CD2 A:LEU659 4.4 28.5 1.0 C4 A:I9L701 4.5 40.5 1.0 C A:ALA583 4.5 67.4 1.0 CG A:TYR591 4.6 23.3 1.0 CZ A:TYR591 4.7 23.5 1.0 CZ A:TYR604 4.8 34.6 1.0 CA A:ALA583 4.9 68.5 1.0 OG A:SER585 4.9 41.6 1.0

S.Murthy, M.G.Nizi, M.M.Maksimainen, S.Massari, J.Alaviuhkola, B.E.Lippok, C.Vagaggini, S.T.Sowa, A.Galera-Prat, Y.Ashok, H.Venkannagari, R.Prunskaite-Hyyrylainen, E.Dreassi, B.Luscher, P.Korn, O.Tabarrini, L.Lehtio. [1,2,4]Triazolo[3,4- B ]Benzothiazole Scaffold As Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different Parp Enzymes. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 36598465
DOI: 10.1021/ACS.JMEDCHEM.2C01460