Fluorine in PDB 6nrg: Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT57

All present enzymatic activity of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT57:
2.4.2.30;

The structure of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT57, PDB code: 6nrg 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)	47.72 / 1.70
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.876, 92.876, 138.941, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.2

The binding sites of Fluorine atom in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT57 (pdb code 6nrg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT57, PDB code: 6nrg:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT57


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Parp-1 Art Domain Bound to Inhibitor UTT57 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:52.7 occ:1.00 F A:KYY1101 0.0 52.7 1.0 C14 A:KYY1101 1.4 48.8 1.0 C15 A:KYY1101 2.3 41.8 1.0 C12 A:KYY1101 2.4 45.4 1.0 N4 A:KYY1101 2.7 63.0 1.0 C13 A:KYY1101 2.9 59.3 1.0 O A:HOH1203 3.4 51.3 1.0 CE2 A:TYR889 3.5 41.7 1.0 OH A:TYR889 3.6 47.7 1.0 C9 A:KYY1101 3.6 43.3 1.0 C11 A:KYY1101 3.6 46.2 1.0 CZ A:TYR889 3.7 39.2 1.0 O A:THR887 3.9 58.0 1.0 N3 A:KYY1101 4.1 68.7 1.0 C10 A:KYY1101 4.1 39.0 1.0 N1 A:KYY1101 4.2 59.2 1.0 CD2 A:TYR889 4.4 38.4 1.0 CE1 A:TYR889 4.5 39.9 1.0 C8 A:KYY1101 4.7 40.5 1.0 N2 A:KYY1101 4.7 64.2 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