Fluorine in PDB 3l3m: Parp Complexed with A927929

All present enzymatic activity of Parp Complexed with A927929:
2.4.2.30;

The structure of Parp Complexed with A927929, PDB code: 3l3m was solved by C.H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.60 / 2.50
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	94.205, 94.205, 68.856, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 27.5

The binding sites of Fluorine atom in the Parp Complexed with A927929 (pdb code 3l3m). 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 Parp Complexed with A927929, PDB code: 3l3m:

Fluorine binding site 1 out of 1 in the Parp Complexed with A927929


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Parp Complexed with A927929 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:51.9 occ:1.00 F A:A92351 0.0 51.9 1.0 C12 A:A92351 1.3 4.3 1.0 C6 A:A92351 2.3 27.2 1.0 C7 A:A92351 2.4 78.1 1.0 N21 A:A92351 2.8 29.4 1.0 C13 A:A92351 2.8 23.9 1.0 O A:HOH361 2.9 22.3 1.0 CE2 A:TYR235 3.0 23.6 1.0 CD2 A:TYR235 3.1 22.7 1.0 O A:HOH378 3.1 28.8 1.0 CZ A:TYR235 3.4 29.6 1.0 CG A:TYR235 3.6 21.7 1.0 C9 A:A92351 3.6 27.8 1.0 C2 A:A92351 3.6 32.2 1.0 CE1 A:TYR235 3.9 23.4 1.0 CD1 A:TYR235 3.9 23.2 1.0 O A:GLY227 4.0 30.5 1.0 C4 A:A92351 4.1 38.5 1.0 C11 A:A92351 4.1 21.1 1.0 OH A:TYR235 4.1 30.5 1.0 N20 A:A92351 4.1 39.2 1.0 CD2 A:TYR228 4.2 22.9 1.0 CB A:TYR235 4.5 20.5 1.0 CA A:TYR228 4.5 24.1 1.0 O A:HOH417 4.7 35.9 1.0 C19 A:A92351 4.8 46.6 1.0 C10 A:A92351 4.8 21.6 1.0 CE2 A:TYR228 4.8 23.1 1.0 N A:MET229 4.9 27.3 1.0

T.D.Penning, G.D.Zhu, J.Gong, S.Thomas, V.B.Gandhi, X.Liu, Y.Shi, V.Klinghofer, E.F.Johnson, C.H.Park, E.H.Fry, C.K.Donawho, D.J.Frost, F.G.Buchanan, G.T.Bukofzer, L.E.Rodriguez, V.Bontcheva-Diaz, J.J.Bouska, D.J.Osterling, A.M.Olson, K.C.Marsh, Y.Luo, V.L.Giranda. Optimization of Phenyl-Substituted Benzimidazole Carboxamide Poly(Adp-Ribose) Polymerase Inhibitors: Identification of (S)-2-(2-Fluoro-4-(Pyrrolidin-2-Yl)Phenyl)-1H- Benzimidazole-4-Carboxamide (A-966492), A Highly Potent and Efficacious Inhibitor. J.Med.Chem. V. 53 3142 2010.
ISSN: ISSN 0022-2623
PubMed: 20337371
DOI: 10.1021/JM901775Y