Chlorine in PDB 7r3l: PARP14 Catalytic Domain in Complex with OUL40

All present enzymatic activity of PARP14 Catalytic Domain in Complex with OUL40:
2.4.2.30;

The structure of PARP14 Catalytic Domain in Complex with OUL40, PDB code: 7r3l was solved by M.M.Maksimainen, S.Murthy, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.10 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	81.884, 83.748, 80.028, 90, 115.74, 90
R / Rfree (%)	20.3 / 23.7

The binding sites of Chlorine atom in the PARP14 Catalytic Domain in Complex with OUL40 (pdb code 7r3l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PARP14 Catalytic Domain in Complex with OUL40, PDB code: 7r3l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PARP14 Catalytic Domain in Complex with OUL40


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PARP14 Catalytic Domain in Complex with OUL40 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1902 b:28.1 occ:0.50 O A:HOH2057 3.2 16.8 1.0 CE2 A:PHE1617 3.6 12.6 1.0 ND2 A:ASN1693 3.7 14.2 1.0 CZ A:PHE1617 3.8 13.7 1.0 CG A:PRO1690 3.9 17.6 1.0 CB A:PRO1690 4.1 16.9 1.0 CA A:PRO1690 4.1 16.5 1.0 CG2 A:VAL1619 4.5 15.5 1.0 N A:PRO1690 4.6 16.4 1.0 CD A:PRO1690 4.8 16.6 1.0 CG1 A:VAL1689 4.8 15.1 1.0 CG A:ASN1693 4.8 14.6 1.0 CD2 A:PHE1617 4.9 13.4 1.0

Chlorine binding site 2 out of 2 in the PARP14 Catalytic Domain in Complex with OUL40


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PARP14 Catalytic Domain in Complex with OUL40 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1902 b:24.7 occ:0.50 O B:HOH2059 3.1 20.6 1.0 ND2 B:ASN1693 3.6 14.1 1.0 CE1 B:PHE1617 3.7 14.0 1.0 CZ B:PHE1617 3.8 13.7 1.0 CG B:PRO1690 4.1 17.7 1.0 CB B:PRO1690 4.2 16.9 1.0 CA B:PRO1690 4.2 16.9 1.0 CG2 B:VAL1619 4.4 13.6 1.0 N B:PRO1690 4.7 16.0 1.0 CG B:ASN1693 4.8 14.8 1.0 CG1 B:VAL1689 4.8 15.1 1.0 CD B:PRO1690 4.9 16.6 1.0 CD1 B:PHE1617 4.9 14.6 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