Fluorine in PDB 7l9y: Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042

The structure of Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042, PDB code: 7l9y was solved by B.W.Dorsey, K.K.Swinger, L.B.Schenkel, W.D.Church, N.R.Perl, M.M.Vasbinder, T.J.Wigle, K.W.Kuntz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.16 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.65, 92.23, 144.54, 90, 90, 90
R / Rfree (%)	26.6 / 29.8

The structure of Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042 also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Fluorine atom in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042 (pdb code 7l9y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042, PDB code: 7l9y:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042


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 RBN012042 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:44.3 occ:1.00 F25 A:XRM1901 0.0 44.3 1.0 C3 A:XRM1901 1.3 45.4 1.0 C2 A:XRM1901 2.3 44.0 1.0 C4 A:XRM1901 2.4 44.2 1.0 O26 A:XRM1901 2.7 42.3 1.0 C7 A:XRM1901 2.9 44.9 1.0 OG A:SER1722 3.2 40.4 1.0 CB A:ALA1716 3.2 40.4 1.0 C1 A:XRM1901 3.6 45.1 1.0 CA A:SER1722 3.6 42.4 1.0 N A:SER1722 3.7 39.4 1.0 C5 A:XRM1901 3.7 44.6 1.0 N A:ALA1716 3.9 38.1 1.0 CB A:SER1722 4.0 42.8 1.0 C A:TYR1721 4.0 38.3 1.0 CG A:TYR1721 4.0 34.3 1.0 CA A:ALA1716 4.0 36.7 1.0 C6 A:XRM1901 4.1 44.4 1.0 CB A:TYR1721 4.2 33.8 1.0 CD1 A:TYR1721 4.2 34.0 1.0 N8 A:XRM1901 4.3 44.8 1.0 O A:TYR1721 4.3 36.0 1.0 CD2 A:TYR1721 4.3 33.2 1.0 CD2 A:TYR1727 4.3 41.2 1.0 O A:PHE1681 4.5 36.1 1.0 C A:PHE1715 4.6 40.2 1.0 CE2 A:TYR1727 4.6 40.1 1.0 N11 A:XRM1901 4.7 42.1 1.0 CA A:TYR1721 4.7 35.1 1.0 CE1 A:TYR1721 4.7 34.7 1.0 N10 A:XRM1901 4.8 44.5 1.0 CE2 A:TYR1721 4.8 31.6 1.0 CG A:TYR1727 4.9 40.9 1.0

Fluorine binding site 2 out of 4 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042


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 RBN012042 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1901 b:40.2 occ:1.00 F25 B:XRM1901 0.0 40.2 1.0 C3 B:XRM1901 1.4 40.6 1.0 C2 B:XRM1901 2.4 39.7 1.0 C4 B:XRM1901 2.4 43.5 1.0 O26 B:XRM1901 2.6 46.1 1.0 C7 B:XRM1901 2.9 46.0 1.0 OG B:SER1722 3.0 45.2 1.0 CB B:ALA1716 3.1 42.0 1.0 N B:ALA1716 3.6 47.3 1.0 C1 B:XRM1901 3.7 40.6 1.0 C5 B:XRM1901 3.7 46.7 1.0 CA B:SER1722 3.7 43.2 1.0 N B:SER1722 3.8 42.0 1.0 CA B:ALA1716 3.9 43.9 1.0 CB B:SER1722 3.9 47.4 1.0 C6 B:XRM1901 4.2 42.2 1.0 O B:PHE1681 4.2 37.4 1.0 N8 B:XRM1901 4.2 51.0 1.0 C B:TYR1721 4.2 41.0 1.0 CG B:TYR1721 4.3 35.5 1.0 C B:PHE1715 4.3 44.5 1.0 CB B:TYR1721 4.4 35.6 1.0 CD1 B:TYR1721 4.4 34.1 1.0 O B:TYR1721 4.6 42.3 1.0 CD2 B:TYR1727 4.6 53.6 1.0 CD2 B:TYR1721 4.6 36.3 1.0 N11 B:XRM1901 4.8 38.5 1.0 N10 B:XRM1901 4.8 49.2 1.0 CA B:PHE1715 4.8 40.4 1.0 O B:TYR1714 4.9 38.6 1.0 CE2 B:TYR1727 4.9 54.0 1.0 CE1 B:TYR1721 4.9 35.8 1.0 CA B:TYR1721 5.0 39.0 1.0 C9 B:XRM1901 5.0 51.1 1.0

Fluorine binding site 3 out of 4 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1901 b:58.9 occ:1.00 F25 C:XRM1901 0.0 58.9 1.0 C3 C:XRM1901 1.3 56.5 1.0 C2 C:XRM1901 2.3 54.5 1.0 C4 C:XRM1901 2.4 55.5 1.0 O26 C:XRM1901 2.6 49.4 1.0 C7 C:XRM1901 2.9 53.0 1.0 OG C:SER1722 3.3 36.7 1.0 CB C:ALA1716 3.4 38.5 1.0 C1 C:XRM1901 3.6 50.3 1.0 C5 C:XRM1901 3.7 56.8 1.0 CA C:SER1722 3.8 39.2 1.0 N C:SER1722 3.8 39.7 1.0 N C:ALA1716 3.9 38.7 1.0 CB C:SER1722 4.1 37.4 1.0 C6 C:XRM1901 4.1 52.5 1.0 CA C:ALA1716 4.1 38.7 1.0 C C:TYR1721 4.2 46.2 1.0 CG C:TYR1721 4.2 49.6 1.0 N8 C:XRM1901 4.2 54.2 1.0 CD2 C:TYR1727 4.3 45.4 1.0 CD1 C:TYR1721 4.4 50.7 1.0 CB C:TYR1721 4.4 48.8 1.0 O C:TYR1721 4.5 45.1 1.0 CD2 C:TYR1721 4.5 51.5 1.0 O C:PHE1681 4.6 33.7 1.0 CE2 C:TYR1727 4.6 46.2 1.0 C C:PHE1715 4.6 37.3 1.0 CG C:TYR1727 4.7 44.8 1.0 N11 C:XRM1901 4.7 48.4 1.0 N10 C:XRM1901 4.8 58.4 1.0 CE1 C:TYR1721 4.8 48.4 1.0 CA C:TYR1721 4.9 47.1 1.0 CE2 C:TYR1721 5.0 49.9 1.0 C9 C:XRM1901 5.0 57.9 1.0

Fluorine binding site 4 out of 4 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human PARP14 (ARTD8), Catalytic Fragment in Complex with RBN012042 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1901 b:54.1 occ:1.00 F25 D:XRM1901 0.0 54.1 1.0 C3 D:XRM1901 1.3 52.1 1.0 C2 D:XRM1901 2.3 52.2 1.0 C4 D:XRM1901 2.4 51.8 1.0 O26 D:XRM1901 2.7 42.0 1.0 C7 D:XRM1901 2.9 47.6 1.0 OG D:SER1722 3.3 45.7 1.0 CB D:ALA1716 3.4 38.3 1.0 C1 D:XRM1901 3.6 51.6 1.0 C5 D:XRM1901 3.6 55.3 1.0 CA D:SER1722 3.6 46.5 1.0 N D:SER1722 3.6 44.6 1.0 C D:TYR1721 3.9 47.4 1.0 CG D:TYR1721 4.0 51.5 1.0 N D:ALA1716 4.0 40.8 1.0 CB D:SER1722 4.0 46.6 1.0 C6 D:XRM1901 4.1 53.0 1.0 CD2 D:TYR1721 4.2 55.5 1.0 CD2 D:TYR1727 4.2 49.3 1.0 N8 D:XRM1901 4.2 50.3 1.0 CA D:ALA1716 4.2 40.1 1.0 O D:TYR1721 4.2 48.5 1.0 CB D:TYR1721 4.2 47.6 1.0 CD1 D:TYR1721 4.4 53.9 1.0 CE2 D:TYR1727 4.4 49.7 1.0 O D:PHE1681 4.6 35.3 1.0 CE2 D:TYR1721 4.7 56.5 1.0 CA D:TYR1721 4.7 46.5 1.0 C D:PHE1715 4.7 39.9 1.0 CG D:TYR1727 4.7 47.9 1.0 N11 D:XRM1901 4.7 51.4 1.0 N10 D:XRM1901 4.8 55.8 1.0 CE1 D:TYR1721 4.8 52.0 1.0 C9 D:XRM1901 5.0 56.7 1.0 CZ D:TYR1721 5.0 54.7 1.0 C D:SER1722 5.0 49.3 1.0

T.Wigle, Y.Ren, J.R.Molina, D.J.Blackwell, L.B.Schenkel, K.K.Swinger, K.Kuplast-Barr, C.R.Majer, W.D.Church, A.Z.Lu, J.Mo, R.Abo, A.Cheung, B.W.Dorsey, M.Niepel, N.R.Perl, M.M.Vasbinder, H.Keilhack, K.W.Kuntz. Targeted Degradation of PARP14 Using A Heterobifunctional Small Molecule. Chembiochem 2021.
ISSN: ESSN 1439-7633
PubMed: 33838082
DOI: 10.1002/CBIC.202100047