Fluorine in PDB 6w65: Human PARP16 in Complex with RBN010860

The structure of Human PARP16 in Complex with RBN010860, PDB code: 6w65 was solved by K.K.Swinger, 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)	37.78 / 2.13
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	147.120, 147.120, 99.440, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 22.5

The binding sites of Fluorine atom in the Human PARP16 in Complex with RBN010860 (pdb code 6w65). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Human PARP16 in Complex with RBN010860, PDB code: 6w65:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:45.1 occ:1.00 F1 A:T9D301 0.0 45.1 1.0 C2 A:T9D301 1.3 43.9 1.0 F4 A:T9D301 2.1 45.7 1.0 F3 A:T9D301 2.2 43.2 1.0 C5 A:T9D301 2.5 42.6 1.0 C13 A:T9D301 3.1 55.3 1.0 CG2 A:THR184 3.3 56.0 1.0 C10 A:T9D301 3.3 44.4 1.0 O11 A:T9D301 3.3 42.8 1.0 CG A:LEU189 3.4 48.6 1.0 C6 A:T9D301 3.4 43.7 1.0 CD2 A:LEU189 3.5 52.6 1.0 CB A:THR184 3.7 49.5 1.0 N12 A:T9D301 3.7 52.4 1.0 CE1 A:TYR193 4.1 43.9 1.0 O A:LEU189 4.2 45.0 1.0 CD1 A:TYR193 4.2 44.0 1.0 C A:LEU189 4.3 46.2 1.0 N A:ALA190 4.3 43.1 1.0 CD1 A:LEU189 4.3 50.8 1.0 CA A:ALA190 4.4 44.3 1.0 CB A:LEU189 4.4 45.4 1.0 C14 A:T9D301 4.5 60.9 1.0 CB A:TYR254 4.5 59.1 1.0 C A:LEU183 4.6 49.6 1.0 N9 A:T9D301 4.6 42.3 1.0 N A:THR184 4.6 50.2 1.0 OG1 A:THR184 4.6 47.3 1.0 O A:LEU183 4.6 50.1 1.0 C7 A:T9D301 4.7 48.5 1.0 CA A:THR184 4.8 49.1 1.0 CB A:ALA190 4.9 39.5 1.0 CA A:LEU189 5.0 48.5 1.0

Fluorine binding site 2 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:43.2 occ:1.00 F3 A:T9D301 0.0 43.2 1.0 C2 A:T9D301 1.4 43.9 1.0 F4 A:T9D301 2.1 45.7 1.0 F1 A:T9D301 2.2 45.1 1.0 C5 A:T9D301 2.4 42.6 1.0 O11 A:T9D301 2.6 42.8 1.0 C10 A:T9D301 2.8 44.4 1.0 CG2 A:THR184 3.1 56.0 1.0 C A:LEU183 3.2 49.6 1.0 CA A:LEU183 3.3 51.3 1.0 O A:PHE151 3.3 44.8 1.0 N A:THR184 3.3 50.2 1.0 N A:LEU183 3.6 49.8 1.0 O A:TYR182 3.6 49.0 1.0 C6 A:T9D301 3.7 43.7 1.0 CB A:THR184 3.7 49.5 1.0 O A:LEU183 3.7 50.1 1.0 C A:TYR182 3.8 54.5 1.0 N9 A:T9D301 4.1 42.3 1.0 CA A:THR184 4.1 49.1 1.0 CA A:HIS152 4.2 35.3 1.0 C A:PHE151 4.2 45.3 1.0 N12 A:T9D301 4.4 52.4 1.0 C13 A:T9D301 4.4 55.3 1.0 CB A:ALA190 4.7 39.5 1.0 N A:HIS152 4.7 42.5 1.0 CA A:ALA190 4.7 44.3 1.0 CB A:TYR182 4.7 51.5 1.0 CB A:LEU183 4.7 52.8 1.0 ND1 A:HIS152 4.8 38.2 1.0 C7 A:T9D301 4.8 48.5 1.0 CA A:TYR182 4.8 49.0 1.0 N A:GLY153 4.9 33.4 1.0 CB A:HIS152 4.9 36.8 1.0 N8 A:T9D301 4.9 40.4 1.0

Fluorine binding site 3 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:45.7 occ:1.00 F4 A:T9D301 0.0 45.7 1.0 C2 A:T9D301 1.3 43.9 1.0 F1 A:T9D301 2.1 45.1 1.0 F3 A:T9D301 2.1 43.2 1.0 C5 A:T9D301 2.3 42.6 1.0 C13 A:T9D301 2.6 55.3 1.0 C6 A:T9D301 2.8 43.7 1.0 N12 A:T9D301 2.8 52.4 1.0 CB A:TYR182 3.3 51.5 1.0 N A:LEU183 3.4 49.8 1.0 C A:TYR182 3.5 54.5 1.0 O A:LEU183 3.5 50.1 1.0 C10 A:T9D301 3.5 44.4 1.0 C A:LEU183 3.7 49.6 1.0 CB A:TYR254 3.7 59.1 1.0 O A:TYR182 3.8 49.0 1.0 CA A:LEU183 3.9 51.3 1.0 CA A:TYR182 3.9 49.0 1.0 C14 A:T9D301 3.9 60.9 1.0 O11 A:T9D301 4.0 42.8 1.0 C20 A:T9D301 4.1 49.6 1.0 C7 A:T9D301 4.2 48.5 1.0 N A:THR184 4.3 50.2 1.0 CB A:THR184 4.4 49.5 1.0 CG A:TYR182 4.4 50.4 1.0 CG2 A:THR184 4.4 56.0 1.0 CD2 A:TYR182 4.5 56.4 1.0 CG A:TYR254 4.6 64.3 1.0 N9 A:T9D301 4.6 42.3 1.0 C19 A:T9D301 4.6 63.4 1.0 C15 A:T9D301 4.8 71.3 1.0 CA A:TYR254 4.8 62.6 1.0 CD2 A:LEU189 4.8 52.6 1.0 CA A:THR184 4.9 49.1 1.0 N8 A:T9D301 4.9 40.4 1.0 CD1 A:TYR254 5.0 72.5 1.0

Fluorine binding site 4 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:57.2 occ:1.00 F1 B:T9D301 0.0 57.2 1.0 C2 B:T9D301 1.4 55.0 1.0 F3 B:T9D301 2.2 59.4 1.0 F4 B:T9D301 2.3 58.9 1.0 C5 B:T9D301 2.5 55.4 1.0 C13 B:T9D301 3.3 77.1 1.0 CG B:LEU189 3.3 63.5 1.0 CG2 B:THR184 3.4 61.9 1.0 C10 B:T9D301 3.4 54.6 1.0 C6 B:T9D301 3.4 59.4 1.0 O11 B:T9D301 3.5 45.3 1.0 CD2 B:LEU189 3.5 70.3 1.0 N12 B:T9D301 3.7 76.7 1.0 CB B:THR184 3.8 58.0 1.0 CE1 B:TYR193 4.0 58.4 1.0 O B:LEU189 4.2 52.6 1.0 CD1 B:TYR193 4.2 53.3 1.0 CD1 B:LEU189 4.2 65.4 1.0 C B:LEU189 4.3 59.4 1.0 CB B:LEU189 4.3 54.6 1.0 N B:ALA190 4.4 48.8 1.0 CA B:ALA190 4.4 49.4 1.0 CB B:TYR254 4.4 80.8 1.0 C14 B:T9D301 4.6 90.4 1.0 N9 B:T9D301 4.6 47.5 1.0 C B:LEU183 4.7 58.9 1.0 C7 B:T9D301 4.7 59.0 1.0 OG1 B:THR184 4.7 57.3 1.0 O B:LEU183 4.7 60.3 1.0 N B:THR184 4.8 55.2 1.0 CA B:THR184 4.9 58.4 1.0 CZ B:TYR193 4.9 62.9 1.0 CA B:LEU189 5.0 52.4 1.0

Fluorine binding site 5 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:59.4 occ:1.00 F3 B:T9D301 0.0 59.4 1.0 C2 B:T9D301 1.4 55.0 1.0 F4 B:T9D301 2.2 58.9 1.0 F1 B:T9D301 2.2 57.2 1.0 C5 B:T9D301 2.4 55.4 1.0 O11 B:T9D301 2.5 45.3 1.0 C10 B:T9D301 2.8 54.6 1.0 CG2 B:THR184 3.0 61.9 1.0 C B:LEU183 3.3 58.9 1.0 O B:PHE151 3.3 58.5 1.0 N B:THR184 3.4 55.2 1.0 CA B:LEU183 3.5 62.0 1.0 CB B:THR184 3.6 58.0 1.0 C6 B:T9D301 3.7 59.4 1.0 O B:LEU183 3.9 60.3 1.0 N B:LEU183 3.9 57.8 1.0 O B:TYR182 4.0 71.5 1.0 N9 B:T9D301 4.1 47.5 1.0 CA B:THR184 4.1 58.4 1.0 C B:TYR182 4.1 62.9 1.0 C B:PHE151 4.2 52.0 1.0 CA B:HIS152 4.2 46.4 1.0 CB B:ALA190 4.4 54.8 1.0 CA B:ALA190 4.4 49.4 1.0 N12 B:T9D301 4.5 76.7 1.0 C13 B:T9D301 4.6 77.1 1.0 N B:HIS152 4.7 45.0 1.0 N B:GLY153 4.8 42.5 1.0 C7 B:T9D301 4.8 59.0 1.0 N B:ALA190 4.9 48.8 1.0 OG1 B:THR184 4.9 57.3 1.0 N8 B:T9D301 4.9 52.5 1.0 CB B:LEU183 4.9 65.2 1.0 ND1 B:HIS152 4.9 46.1 1.0 CB B:HIS152 5.0 44.3 1.0 CB B:TYR182 5.0 72.2 1.0

Fluorine binding site 6 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:58.9 occ:1.00 F4 B:T9D301 0.0 58.9 1.0 C2 B:T9D301 1.4 55.0 1.0 F3 B:T9D301 2.2 59.4 1.0 C5 B:T9D301 2.2 55.4 1.0 F1 B:T9D301 2.3 57.2 1.0 C6 B:T9D301 2.7 59.4 1.0 C13 B:T9D301 2.8 77.1 1.0 N12 B:T9D301 2.9 76.7 1.0 CB B:TYR182 3.3 72.2 1.0 N B:LEU183 3.4 57.8 1.0 C10 B:T9D301 3.4 54.6 1.0 O B:LEU183 3.4 60.3 1.0 C B:TYR182 3.5 62.9 1.0 C B:LEU183 3.6 58.9 1.0 CB B:TYR254 3.8 80.8 1.0 CA B:LEU183 3.8 62.0 1.0 O B:TYR182 3.9 71.5 1.0 O11 B:T9D301 3.9 45.3 1.0 CA B:TYR182 4.0 58.7 1.0 C7 B:T9D301 4.1 59.0 1.0 C14 B:T9D301 4.2 90.4 1.0 C20 B:T9D301 4.2 71.8 1.0 N B:THR184 4.3 55.2 1.0 CB B:THR184 4.4 58.0 1.0 CG2 B:THR184 4.4 61.9 1.0 CG B:TYR182 4.4 77.5 1.0 CD2 B:TYR182 4.5 81.1 1.0 N9 B:T9D301 4.5 47.5 1.0 CG B:TYR254 4.6 88.8 1.0 N8 B:T9D301 4.8 52.5 1.0 CA B:THR184 4.9 58.4 1.0 CA B:TYR254 4.9 83.0 1.0 C19 B:T9D301 4.9 87.1 1.0 O B:PHE255 5.0 76.1 1.0 CD2 B:TYR254 5.0 92.5 1.0

Fluorine binding site 7 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:70.7 occ:1.00 F1 C:T9D301 0.0 70.7 1.0 C2 C:T9D301 1.4 56.8 1.0 F4 C:T9D301 2.2 56.6 1.0 F3 C:T9D301 2.3 58.5 1.0 C5 C:T9D301 2.4 47.6 1.0 C10 C:T9D301 3.3 48.6 1.0 C20 C:T9D301 3.3 68.8 1.0 O11 C:T9D301 3.4 54.6 1.0 C6 C:T9D301 3.4 54.1 1.0 CG2 C:THR184 3.4 51.5 1.0 CE1 C:TYR254 3.7 94.6 1.0 N12 C:T9D301 3.8 61.6 1.0 CE1 C:TYR193 3.8 56.3 1.0 CB C:THR184 3.9 51.1 1.0 CD1 C:TYR193 4.0 51.8 1.0 O C:LEU189 4.0 65.1 1.0 C C:LEU189 4.0 57.4 1.0 N C:ALA190 4.1 53.6 1.0 CA C:ALA190 4.1 52.9 1.0 CB C:LEU189 4.2 62.9 1.0 CD1 C:TYR254 4.3 81.0 1.0 N9 C:T9D301 4.5 46.1 1.0 CZ C:TYR254 4.6 94.8 1.0 C19 C:T9D301 4.6 71.3 1.0 OH C:TYR254 4.7 88.5 1.0 C7 C:T9D301 4.7 51.8 1.0 CZ C:TYR193 4.7 54.8 1.0 C C:LEU183 4.8 50.9 1.0 CA C:LEU189 4.8 55.6 1.0 OG1 C:THR184 4.8 46.5 1.0 N C:THR184 4.8 48.5 1.0 CB C:ALA190 4.8 55.8 1.0 O C:LEU183 4.9 54.3 1.0 CA C:THR184 5.0 48.2 1.0

Fluorine binding site 8 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:58.5 occ:1.00 F3 C:T9D301 0.0 58.5 1.0 C2 C:T9D301 1.4 56.8 1.0 F4 C:T9D301 2.2 56.6 1.0 F1 C:T9D301 2.3 70.7 1.0 C5 C:T9D301 2.3 47.6 1.0 O11 C:T9D301 2.4 54.6 1.0 C10 C:T9D301 2.6 48.6 1.0 CG2 C:THR184 3.1 51.5 1.0 O C:PHE151 3.3 44.2 1.0 C C:LEU183 3.3 50.9 1.0 N C:THR184 3.4 48.5 1.0 CA C:LEU183 3.5 47.5 1.0 C6 C:T9D301 3.6 54.1 1.0 CB C:THR184 3.7 51.1 1.0 N C:LEU183 3.8 43.9 1.0 N9 C:T9D301 3.9 46.1 1.0 O C:TYR182 3.9 52.2 1.0 O C:LEU183 4.0 54.3 1.0 C C:TYR182 4.0 49.7 1.0 CA C:HIS152 4.1 50.9 1.0 C C:PHE151 4.2 46.5 1.0 CA C:THR184 4.2 48.2 1.0 CA C:ALA190 4.4 52.9 1.0 CB C:ALA190 4.4 55.8 1.0 N12 C:T9D301 4.4 61.6 1.0 C20 C:T9D301 4.5 68.8 1.0 N C:HIS152 4.5 46.7 1.0 C7 C:T9D301 4.7 51.8 1.0 N C:GLY153 4.7 52.1 1.0 N8 C:T9D301 4.8 50.7 1.0 ND1 C:HIS152 4.8 53.0 1.0 N C:ALA190 4.9 53.6 1.0 CB C:HIS152 4.9 50.1 1.0 CB C:LEU183 4.9 53.9 1.0 CB C:TYR182 5.0 72.0 1.0

Fluorine binding site 9 out of 9 in the Human PARP16 in Complex with RBN010860


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human PARP16 in Complex with RBN010860 within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:56.6 occ:1.00 F4 C:T9D301 0.0 56.6 1.0 C2 C:T9D301 1.4 56.8 1.0 F3 C:T9D301 2.2 58.5 1.0 F1 C:T9D301 2.2 70.7 1.0 C5 C:T9D301 2.4 47.6 1.0 C20 C:T9D301 2.7 68.8 1.0 C6 C:T9D301 3.1 54.1 1.0 N12 C:T9D301 3.1 61.6 1.0 O C:LEU183 3.4 54.3 1.0 CD1 C:TYR254 3.4 81.0 1.0 C C:LEU183 3.4 50.9 1.0 CE1 C:TYR254 3.5 94.6 1.0 N C:LEU183 3.5 43.9 1.0 CB C:TYR182 3.7 72.0 1.0 C10 C:T9D301 3.7 48.6 1.0 C C:TYR182 3.7 49.7 1.0 CA C:LEU183 3.8 47.5 1.0 CB C:THR184 4.1 51.1 1.0 N C:THR184 4.1 48.5 1.0 C19 C:T9D301 4.1 71.3 1.0 O11 C:T9D301 4.1 54.6 1.0 O C:TYR182 4.1 52.2 1.0 CG2 C:THR184 4.2 51.5 1.0 CA C:TYR182 4.2 54.9 1.0 C7 C:T9D301 4.5 51.8 1.0 C13 C:T9D301 4.5 74.9 1.0 CA C:THR184 4.6 48.2 1.0 CG C:TYR254 4.7 85.0 1.0 CG C:TYR182 4.7 80.9 1.0 CD2 C:TYR182 4.7 85.0 1.0 CZ C:TYR254 4.8 94.8 1.0 N9 C:T9D301 4.8 46.1 1.0 C18 C:T9D301 4.8 79.1 1.0 C14 C:T9D301 5.0 72.6 1.0

T.J.Wigle, D.J.Blackwell, L.B.Schenkel, Y.Ren, W.D.Church, H.J.Desai, K.K.Swinger, A.G.Santospago, C.R.Majer, A.Z.Lu, M.Niepel, N.R.Perl, M.M.Vasbinder, H.Keilhack, K.W.Kuntz. In Vitro and Cellular Probes to Study Parp Enzyme Target Engagement. Cell Chem Biol V. 27 877 2020.
ISSN: ESSN 2451-9456
PubMed: 32679093
DOI: 10.1016/J.CHEMBIOL.2020.06.009