Fluorine in PDB 6we2: Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012759

The structure of Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012759, PDB code: 6we2 was solved by K.K.Swinger, L.B.Schenkel, K.W.Kuntz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.06 / 2.66
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	83.5, 84.05, 80.89, 90, 116.02, 90
R / Rfree (%)	24.6 / 29.6

The binding sites of Fluorine atom in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012759 (pdb code 6we2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012759, PDB code: 6we2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012759


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012759 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:57.2 occ:1.00 F21 A:XBA1901 0.0 57.2 1.0 C16 A:XBA1901 1.3 54.6 1.0 C17 A:XBA1901 2.4 52.2 1.0 C15 A:XBA1901 2.4 56.2 1.0 O19 A:XBA1901 2.5 47.7 1.0 C18 A:XBA1901 2.8 49.4 1.0 OG A:SER1722 3.3 40.1 1.0 CB A:ALA1716 3.5 34.5 1.0 N A:SER1722 3.6 41.8 1.0 C14 A:XBA1901 3.6 59.3 1.0 CA A:SER1722 3.7 41.7 1.0 C12 A:XBA1901 3.7 53.4 1.0 C A:TYR1721 3.8 42.2 0.5 C A:TYR1721 3.8 43.1 0.5 CD1 A:TYR1721 3.8 43.9 0.5 CG A:TYR1721 3.9 43.7 0.5 CB A:TYR1721 4.0 45.2 0.5 CD2 A:TYR1727 4.0 47.2 1.0 O A:TYR1721 4.0 43.1 0.5 CB A:TYR1721 4.0 42.5 0.5 CB A:SER1722 4.0 41.2 1.0 O A:TYR1721 4.0 44.0 0.5 C13 A:XBA1901 4.1 57.5 1.0 N20 A:XBA1901 4.2 48.5 1.0 CE2 A:TYR1727 4.2 49.0 1.0 N A:ALA1716 4.3 33.9 1.0 CD2 A:TYR1721 4.4 49.9 0.5 CE1 A:TYR1721 4.4 43.6 0.5 CA A:ALA1716 4.5 34.4 1.0 CA A:TYR1721 4.5 44.0 0.5 CG A:TYR1727 4.5 46.9 1.0 CA A:TYR1721 4.6 42.5 0.5 CD2 A:TYR1721 4.6 44.0 0.5 CG A:TYR1721 4.7 47.7 0.5 O22 A:XBA1901 4.8 63.6 1.0 N11 A:XBA1901 4.8 51.0 1.0 O A:PHE1681 4.9 39.3 1.0 CZ A:TYR1727 4.9 49.4 1.0 C10 A:XBA1901 4.9 48.7 1.0

Fluorine binding site 2 out of 2 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012759


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012759 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1901 b:65.1 occ:1.00 F21 B:XBA1901 0.0 65.1 1.0 C16 B:XBA1901 1.3 64.5 1.0 C15 B:XBA1901 2.4 67.5 1.0 C17 B:XBA1901 2.4 62.6 1.0 O19 B:XBA1901 2.6 53.8 1.0 C18 B:XBA1901 2.9 58.6 1.0 OG B:SER1722 3.3 38.9 1.0 CB B:ALA1716 3.4 28.2 1.0 CD2 B:TYR1721 3.6 39.0 0.5 C14 B:XBA1901 3.6 69.8 1.0 C12 B:XBA1901 3.7 64.0 1.0 CG B:TYR1721 3.9 38.6 0.5 N B:ALA1716 3.9 30.4 1.0 N B:SER1722 4.0 37.4 1.0 CA B:SER1722 4.1 37.4 1.0 CE2 B:TYR1721 4.1 39.1 0.5 C13 B:XBA1901 4.2 66.8 1.0 CB B:TYR1721 4.2 38.7 0.5 CA B:ALA1716 4.2 28.9 1.0 CB B:TYR1721 4.2 38.1 0.5 N20 B:XBA1901 4.2 59.3 1.0 CB B:SER1722 4.3 38.0 1.0 C B:TYR1721 4.3 38.0 0.5 C B:TYR1721 4.3 38.2 0.5 O B:PHE1681 4.5 34.7 1.0 CD1 B:TYR1721 4.5 39.2 0.5 CD2 B:TYR1727 4.5 39.5 1.0 O B:TYR1721 4.6 38.7 0.5 O B:TYR1721 4.6 38.9 0.5 O B:TYR1714 4.6 36.9 1.0 CD2 B:TYR1721 4.6 40.9 0.5 C B:PHE1715 4.7 31.8 1.0 CZ B:TYR1721 4.7 38.8 0.5 CE2 B:TYR1727 4.7 39.9 1.0 O22 B:XBA1901 4.7 74.1 1.0 N11 B:XBA1901 4.8 62.8 1.0 CE1 B:TYR1721 4.9 38.9 0.5 C B:TYR1714 4.9 38.3 1.0 CG B:TYR1721 4.9 39.5 0.5 CA B:TYR1721 4.9 38.4 0.5 CA B:PHE1715 4.9 33.9 1.0 CA B:TYR1721 4.9 38.1 0.5 C10 B:XBA1901 5.0 61.0 1.0

L.B.Schenkel, J.R.Molina, K.K.Swinger, R.Abo, D.J.Blackwell, A.Z.Lu, A.E.Cheung, W.D.Church, K.Kunii, K.G.Kuplast-Barr, C.R.Majer, E.Minissale, J.R.Mo, M.Niepel, C.Reik, Y.Ren, M.M.Vasbinder, T.J.Wigle, V.M.Richon, H.Keilhack, K.W.Kuntz. A Potent and Selective PARP14 Inhibitor Decreases Protumor Macrophage Gene Expression and Elicits Inflammatory Responses in Tumor Explants. Cell Chem Biol 2021.
ISSN: ESSN 2451-9456
PubMed: 33705687
DOI: 10.1016/J.CHEMBIOL.2021.02.010