Fluorine in PDB 5ebt: Tankyrase 1 with Phthalazinone 2

All present enzymatic activity of Tankyrase 1 with Phthalazinone 2:
2.4.2.30;

The structure of Tankyrase 1 with Phthalazinone 2, PDB code: 5ebt was solved by S.L.Kazmirski, J.Johannes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.35 / 2.24
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.733, 151.189, 57.224, 90.00, 96.28, 90.00
R / Rfree (%)	17.1 / 20.8

The structure of Tankyrase 1 with Phthalazinone 2 also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Fluorine atom in the Tankyrase 1 with Phthalazinone 2 (pdb code 5ebt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 20 binding sites of Fluorine where determined in the Tankyrase 1 with Phthalazinone 2, PDB code: 5ebt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1402 b:20.0 occ:1.00 F5 A:5N81402 0.0 20.0 1.0 C15 A:5N81402 1.4 16.2 1.0 F4 A:5N81402 2.1 16.6 1.0 C13 A:5N81402 2.3 13.3 1.0 C16 A:5N81402 2.5 17.9 1.0 C12 A:5N81402 2.7 15.1 1.0 CE1 A:TYR1224 3.0 15.4 1.0 CZ A:PHE1208 3.1 15.3 1.0 C18 A:5N81402 3.1 15.8 1.0 C17 A:5N81402 3.1 18.3 1.0 CD1 A:TYR1224 3.2 14.5 1.0 CE2 A:PHE1208 3.3 17.8 1.0 CD1 A:ILE1228 3.4 30.1 1.0 N6 A:5N81402 3.5 15.1 1.0 C14 A:5N81402 3.6 12.7 1.0 CE1 A:PHE1208 3.7 15.9 1.0 CZ A:TYR1224 3.7 19.0 1.0 CG A:TYR1224 3.9 13.1 1.0 CD2 A:PHE1208 4.0 16.0 1.0 C11 A:5N81402 4.1 13.2 1.0 OH A:TYR1224 4.3 21.9 1.0 CD1 A:PHE1208 4.3 14.7 1.0 CE2 A:TYR1224 4.4 14.5 1.0 C19 A:5N81402 4.4 15.9 1.0 CD2 A:TYR1224 4.5 13.6 1.0 CG A:PHE1208 4.5 14.4 1.0 C22 A:5N81402 4.5 17.8 1.0 N5 A:5N81402 4.7 16.3 1.0 C9 A:5N81402 4.7 16.5 1.0 CG1 A:ILE1228 4.7 26.9 1.0 CB A:TYR1224 4.9 12.8 1.0 C10 A:5N81402 4.9 14.7 1.0

Fluorine binding site 2 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1402 b:16.6 occ:1.00 F4 A:5N81402 0.0 16.6 1.0 C15 A:5N81402 1.4 16.2 1.0 F5 A:5N81402 2.1 20.0 1.0 C13 A:5N81402 2.3 13.3 1.0 C16 A:5N81402 2.4 17.9 1.0 N6 A:5N81402 2.6 15.1 1.0 C14 A:5N81402 2.9 12.7 1.0 C12 A:5N81402 3.3 15.1 1.0 CD1 A:TYR1224 3.4 14.5 1.0 CD1 A:ILE1228 3.4 30.1 1.0 O A:HOH1589 3.5 32.5 1.0 C17 A:5N81402 3.8 18.3 1.0 CG A:TYR1224 3.9 13.1 1.0 N5 A:5N81402 3.9 16.3 1.0 CE1 A:TYR1224 4.0 15.4 1.0 CB A:TYR1224 4.1 12.8 1.0 C9 A:5N81402 4.2 16.5 1.0 C18 A:5N81402 4.4 15.8 1.0 C11 A:5N81402 4.4 13.2 1.0 CG1 A:ILE1228 4.6 26.9 1.0 C10 A:5N81402 4.8 14.7 1.0 C22 A:5N81402 4.8 17.8 1.0 CD2 A:TYR1224 4.8 13.6 1.0 C23 A:5N81402 4.9 19.3 1.0 CZ A:TYR1224 5.0 19.0 1.0 O A:HOH1535 5.0 35.1 1.0

Fluorine binding site 3 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1402 b:29.8 occ:1.00 F3 A:5N81402 0.0 29.8 1.0 C6 A:5N81402 1.3 27.5 1.0 F1 A:5N81402 2.1 24.3 1.0 F2 A:5N81402 2.1 30.2 1.0 C5 A:5N81402 2.3 24.7 1.0 N3 A:5N81402 2.8 22.3 1.0 O A:HOH1516 3.0 27.7 1.0 N1 A:5N81402 3.6 21.6 1.0 CB A:PHE1188 4.0 21.4 1.0 N2 A:5N81402 4.1 23.1 1.0 ND1 A:HIS1201 4.2 24.9 1.0 CB A:ALA1191 4.2 19.6 1.0 CG A:PHE1188 4.4 23.4 1.0 CE1 A:HIS1201 4.4 24.5 1.0 C3 A:5N81402 4.5 20.0 1.0 C4 A:5N81402 4.5 22.9 1.0 CG1 A:ILE1192 4.5 14.5 1.0 CG A:HIS1201 4.7 21.4 1.0 CD1 A:PHE1188 4.8 24.6 1.0 O A:PHE1188 4.8 24.7 1.0 O A:HOH1588 4.9 41.0 1.0

Fluorine binding site 4 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1402 b:30.2 occ:1.00 F2 A:5N81402 0.0 30.2 1.0 C6 A:5N81402 1.3 27.5 1.0 F3 A:5N81402 2.1 29.8 1.0 F1 A:5N81402 2.2 24.3 1.0 C5 A:5N81402 2.3 24.7 1.0 N1 A:5N81402 3.1 21.6 1.0 CG A:HIS1201 3.3 21.4 1.0 N3 A:5N81402 3.4 22.3 1.0 C3 A:5N81402 3.4 20.0 1.0 ND1 A:HIS1201 3.4 24.9 1.0 CB A:HIS1201 3.5 15.6 1.0 CD2 A:HIS1201 3.9 24.0 1.0 CE1 A:HIS1201 4.0 24.5 1.0 C4 A:5N81402 4.3 22.9 1.0 NE2 A:HIS1201 4.3 24.9 1.0 N2 A:5N81402 4.4 23.1 1.0 O A:HOH1516 4.6 27.7 1.0 O A:HOH1588 4.6 41.0 1.0 C2 A:5N81402 4.7 19.3 1.0 CD1 A:PHE1188 4.7 24.6 1.0 C1 A:5N81402 4.7 17.6 1.0 CG A:PHE1188 4.9 23.4 1.0

Fluorine binding site 5 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1402 b:24.3 occ:1.00 F1 A:5N81402 0.0 24.3 1.0 C6 A:5N81402 1.3 27.5 1.0 F3 A:5N81402 2.1 29.8 1.0 F2 A:5N81402 2.2 30.2 1.0 C5 A:5N81402 2.4 24.7 1.0 N1 A:5N81402 3.0 21.6 1.0 C3 A:5N81402 3.2 20.0 1.0 CB A:PHE1188 3.3 21.4 1.0 CD1 A:PHE1188 3.3 24.6 1.0 N3 A:5N81402 3.4 22.3 1.0 CG A:PHE1188 3.5 23.4 1.0 O A:HOH1535 4.0 35.1 1.0 C4 A:5N81402 4.1 22.9 1.0 OG A:SER1186 4.3 14.2 1.0 CE1 A:PHE1188 4.3 25.3 1.0 N2 A:5N81402 4.4 23.1 1.0 CD2 A:PHE1188 4.6 28.2 1.0 C2 A:5N81402 4.7 19.3 1.0 CA A:PHE1188 4.7 20.4 1.0 CD1 A:ILE1192 4.7 6.1 1.0 O A:HOH1516 4.8 27.7 1.0 CG1 A:ILE1192 4.8 14.5 1.0 O A:PHE1188 4.9 24.7 1.0

Fluorine binding site 6 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1401 b:23.9 occ:1.00 F5 B:5N81401 0.0 23.9 1.0 C15 B:5N81401 1.4 18.3 1.0 F4 B:5N81401 2.1 15.9 1.0 C16 B:5N81401 2.4 17.9 1.0 C13 B:5N81401 2.4 17.6 1.0 C12 B:5N81401 2.8 12.5 1.0 C18 B:5N81401 2.8 16.8 1.0 C17 B:5N81401 2.9 16.4 1.0 CE1 B:TYR1224 3.0 22.3 1.0 CZ B:PHE1208 3.1 47.6 1.0 CD1 B:TYR1224 3.3 22.2 1.0 CE2 B:PHE1208 3.4 49.9 1.0 N6 B:5N81401 3.4 18.0 1.0 CE1 B:PHE1208 3.5 47.8 1.0 CZ B:TYR1224 3.6 26.8 1.0 C14 B:5N81401 3.7 18.9 1.0 CD1 B:ILE1228 3.8 31.2 1.0 CD2 B:PHE1208 4.0 47.2 1.0 CG B:TYR1224 4.0 19.9 1.0 OH B:TYR1224 4.1 28.1 1.0 C19 B:5N81401 4.1 17.6 1.0 C11 B:5N81401 4.1 17.4 1.0 CD1 B:PHE1208 4.2 46.6 1.0 CE2 B:TYR1224 4.2 20.5 1.0 C22 B:5N81401 4.3 14.3 1.0 CG B:PHE1208 4.4 44.6 1.0 CD2 B:TYR1224 4.4 19.2 1.0 N5 B:5N81401 4.6 15.9 1.0 C9 B:5N81401 4.8 18.9 1.0 C10 B:5N81401 5.0 19.2 1.0

Fluorine binding site 7 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1401 b:15.9 occ:1.00 F4 B:5N81401 0.0 15.9 1.0 C15 B:5N81401 1.4 18.3 1.0 F5 B:5N81401 2.1 23.9 1.0 C13 B:5N81401 2.3 17.6 1.0 C16 B:5N81401 2.5 17.9 1.0 N6 B:5N81401 2.7 18.0 1.0 C14 B:5N81401 3.1 18.9 1.0 C12 B:5N81401 3.2 12.5 1.0 CD1 B:TYR1224 3.3 22.2 1.0 CD1 B:ILE1228 3.4 31.2 1.0 O B:HOH1531 3.4 20.0 1.0 CE1 B:TYR1224 3.8 22.3 1.0 C17 B:5N81401 3.8 16.4 1.0 CG B:TYR1224 3.8 19.9 1.0 N5 B:5N81401 4.1 15.9 1.0 CB B:TYR1224 4.2 18.5 1.0 C9 B:5N81401 4.3 18.9 1.0 C18 B:5N81401 4.3 16.8 1.0 C11 B:5N81401 4.4 17.4 1.0 CG1 B:ILE1228 4.6 27.4 1.0 CZ B:TYR1224 4.7 26.8 1.0 CD2 B:TYR1224 4.7 19.2 1.0 CE2 B:PHE1208 4.8 49.9 1.0 C22 B:5N81401 4.9 14.3 1.0 C10 B:5N81401 4.9 19.2 1.0 CZ B:PHE1208 4.9 47.6 1.0 C23 B:5N81401 5.0 17.4 1.0

Fluorine binding site 8 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1401 b:33.6 occ:1.00 F3 B:5N81401 0.0 33.6 1.0 C6 B:5N81401 1.3 30.5 1.0 F1 B:5N81401 2.1 32.0 1.0 F2 B:5N81401 2.1 33.9 1.0 C5 B:5N81401 2.3 22.8 1.0 CB B:PHE1188 3.2 21.0 1.0 N1 B:5N81401 3.2 16.3 1.0 N3 B:5N81401 3.2 21.6 1.0 CG B:PHE1188 3.4 23.9 1.0 CD1 B:PHE1188 3.4 28.0 1.0 C3 B:5N81401 3.6 17.5 1.0 O B:HOH1532 4.2 24.4 1.0 C4 B:5N81401 4.3 18.2 1.0 N2 B:5N81401 4.3 21.6 1.0 CD2 B:PHE1188 4.4 27.2 1.0 O B:HOH1508 4.4 20.3 1.0 CE1 B:PHE1188 4.4 30.1 1.0 CA B:PHE1188 4.6 19.2 1.0 OG B:SER1186 4.6 14.0 1.0 CG1 B:ILE1192 4.7 20.6 1.0 O B:PHE1188 4.7 20.3 1.0 CD1 B:ILE1192 4.8 31.5 1.0 ND1 B:HIS1201 4.9 27.2 1.0

Fluorine binding site 9 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1401 b:33.9 occ:1.00 F2 B:5N81401 0.0 33.9 1.0 C6 B:5N81401 1.3 30.5 1.0 F1 B:5N81401 2.1 32.0 1.0 F3 B:5N81401 2.1 33.6 1.0 C5 B:5N81401 2.3 22.8 1.0 N3 B:5N81401 2.8 21.6 1.0 ND1 B:HIS1201 3.1 27.2 1.0 O B:HOH1508 3.2 20.3 1.0 CE1 B:HIS1201 3.2 27.8 1.0 CG B:HIS1201 3.6 25.8 1.0 N1 B:5N81401 3.6 16.3 1.0 O B:HOH1579 3.8 30.0 1.0 NE2 B:HIS1201 3.8 28.9 1.0 CD2 B:HIS1201 4.0 28.8 1.0 N2 B:5N81401 4.1 21.6 1.0 O B:HOH1585 4.3 35.6 1.0 CB B:HIS1201 4.3 21.5 1.0 C3 B:5N81401 4.4 17.5 1.0 C4 B:5N81401 4.4 18.2 1.0 CB B:ALA1191 4.7 21.8 1.0 CB B:PHE1188 4.7 21.0 1.0 CG B:PHE1188 5.0 23.9 1.0

Fluorine binding site 10 out of 20 in the Tankyrase 1 with Phthalazinone 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Tankyrase 1 with Phthalazinone 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1401 b:32.0 occ:1.00 F1 B:5N81401 0.0 32.0 1.0 C6 B:5N81401 1.3 30.5 1.0 F2 B:5N81401 2.1 33.9 1.0 F3 B:5N81401 2.1 33.6 1.0 C5 B:5N81401 2.3 22.8 1.0 N1 B:5N81401 2.9 16.3 1.0 C3 B:5N81401 3.0 17.5 1.0 CG B:HIS1201 3.2 25.8 1.0 CB B:HIS1201 3.3 21.5 1.0 N3 B:5N81401 3.5 21.6 1.0 ND1 B:HIS1201 3.5 27.2 1.0 CD2 B:HIS1201 3.8 28.8 1.0 CE1 B:HIS1201 4.1 27.8 1.0 C4 B:5N81401 4.1 18.2 1.0 NE2 B:HIS1201 4.3 28.9 1.0 C2 B:5N81401 4.3 21.1 1.0 N2 B:5N81401 4.4 21.6 1.0 CD1 B:PHE1188 4.5 28.0 1.0 C1 B:5N81401 4.6 19.7 1.0 CA B:HIS1201 4.8 20.4 1.0 CG B:PHE1188 4.8 23.9 1.0

J.W.Johannes, L.Almeida, K.Daly, A.D.Ferguson, S.E.Grosskurth, H.Guan, T.Howard, S.Ioannidis, S.Kazmirski, M.L.Lamb, N.A.Larsen, P.D.Lyne, K.Mikule, C.Ogoe, B.Peng, P.Petteruti, J.A.Read, N.Su, M.Sylvester, S.Throner, W.Wang, X.Wang, J.Wu, Q.Ye, Y.Yu, X.Zheng, D.A.Scott. Discovery of AZ0108, An Orally Bioavailable Phthalazinone Parp Inhibitor That Blocks Centrosome Clustering. Bioorg.Med.Chem.Lett. V. 25 5743 2015.
ISSN: ESSN 1464-3405
PubMed: 26546219
DOI: 10.1016/J.BMCL.2015.10.079