Chlorine in PDB 6nri: Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT83

All present enzymatic activity of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT83:
2.4.2.30;

The structure of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT83, PDB code: 6nri was solved by M.F.Langelier, J.M.Pascal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.20 / 2.20
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.616, 92.616, 142.072, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.8

The binding sites of Chlorine atom in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT83 (pdb code 6nri). 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 Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT83, PDB code: 6nri:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT83


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT83 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1104 b:88.8 occ:1.00 O A:HOH1227 3.8 52.0 1.0 CZ A:TYR907 3.9 52.5 1.0 CE1 A:TYR907 4.0 52.5 1.0 CB A:ASN906 4.0 53.1 1.0 OH A:TYR907 4.0 52.5 1.0 O6 A:CIT1102 4.2 70.7 1.0 CE2 A:TYR907 4.3 48.5 1.0 CD1 A:TYR907 4.5 51.9 1.0 ND2 A:ASN906 4.7 49.9 1.0 O5 A:CIT1102 4.7 71.3 1.0 CD2 A:TYR907 4.7 47.6 1.0 CG A:ASN906 4.8 54.1 1.0 C6 A:CIT1102 4.8 66.7 1.0 CG A:TYR907 4.9 49.6 1.0 C A:ASN906 5.0 53.0 1.0

U.K.Velagapudi, M.F.Langelier, C.Delgado-Martin, M.E.Diolaiti, S.Bakker, A.Ashworth, B.A.Patel, X.Shao, J.M.Pascal, T.T.Talele. Design and Synthesis of Poly(Adp-Ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-Dihydrobenzofuran-7-Carboxamide on Potency and Selectivity. J.Med.Chem. V. 62 5330 2019.
ISSN: ISSN 0022-2623
PubMed: 31042381
DOI: 10.1021/ACS.JMEDCHEM.8B01709