Chlorine in PDB 6nrf: Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT103

All present enzymatic activity of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT103:
2.4.2.30;

The structure of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT103, PDB code: 6nrf 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)	47.79 / 2.00
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.390, 93.390, 138.213, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.1

The binding sites of Chlorine atom in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT103 (pdb code 6nrf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT103, PDB code: 6nrf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT103


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 UTT103 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1104 b:73.3 occ:1.00 O A:HOH1265 2.3 76.3 1.0 O A:HOH1290 2.5 57.1 1.0 CE1 A:TYR907 3.8 38.9 1.0 CZ A:TYR907 3.9 36.8 1.0 CB A:ASN906 4.0 37.0 1.0 O A:ASN906 4.0 38.6 1.0 CD1 A:TYR907 4.1 37.7 1.0 C A:ASN906 4.2 38.0 1.0 CE2 A:TYR907 4.2 36.9 1.0 O A:HOH1216 4.3 37.4 1.0 OH A:TYR907 4.3 37.8 1.0 CG A:TYR907 4.4 36.2 1.0 CD2 A:TYR907 4.5 36.2 1.0 N A:TYR907 4.6 36.5 1.0 NE2 A:HIS909 4.7 58.4 1.0 CA A:ASN906 4.8 37.1 1.0 O6 A:CIT1101 4.8 62.9 1.0 CA A:TYR907 4.8 38.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT103


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT103 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1105 b:75.9 occ:1.00 O A:SER939 3.6 62.3 1.0 O A:HOH1272 3.6 55.2 1.0 CG A:TYR992 3.7 37.9 1.0 CD1 A:TYR992 3.7 38.3 1.0 CB A:TYR992 3.8 38.0 1.0 O A:ILE938 4.0 49.0 1.0 C A:SER939 4.0 57.8 1.0 N A:LYS940 4.2 54.8 1.0 CA A:LYS940 4.3 53.3 1.0 CD2 A:TYR992 4.3 36.6 1.0 CE1 A:TYR992 4.3 37.6 1.0 N A:LEU941 4.7 40.3 1.0 CE2 A:TYR992 4.8 38.7 1.0 CG1 A:ILE938 4.8 54.3 1.0 C A:LYS940 4.8 47.3 1.0 CZ A:TYR992 4.8 38.3 1.0 C A:ILE938 4.9 52.1 1.0 CA A:SER939 4.9 57.6 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