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Fluorine in PDB 4ufu: Crystal Structure of Human Tankyrase 2 in Complex with Ta-12

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12, PDB code: 4ufu was solved by T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.04 / 2.10
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.410, 98.620, 118.410, 90.00, 90.00, 90.00
R / Rfree (%) 16.896 / 21.366

Other elements in 4ufu:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 (pdb code 4ufu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12, PDB code: 4ufu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4ufu

Go back to Fluorine Binding Sites List in 4ufu
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2165

b:49.5
occ:1.00
 FAB A:2ZI2165 0.0 49.5 1.0
CAU A:2ZI2165 1.3 47.6 1.0
FAD A:2ZI2165 2.1 43.3 1.0
FAC A:2ZI2165 2.2 47.9 1.0
CAQ A:2ZI2165 2.3 39.8 1.0
CAH A:2ZI2165 2.8 37.2 1.0
CE2 A:PHE1035 3.3 50.6 1.0
CAG A:2ZI2165 3.5 37.6 1.0
CD2 A:PHE1035 3.6 47.6 1.0
O A:ALA1049 3.8 52.6 1.0
O A:HIS1048 4.0 48.6 1.0
O A:HOH2067 4.0 31.7 1.0
CAF A:2ZI2165 4.1 35.0 1.0
OG A:SER1033 4.2 33.3 1.0
C A:HIS1048 4.3 52.6 1.0
CZ A:PHE1035 4.5 51.0 1.0
CD A:PRO1034 4.5 33.2 1.0
CA A:HIS1048 4.6 50.0 1.0
C A:ALA1049 4.6 48.9 1.0
CAE A:2ZI2165 4.7 35.7 1.0
O A:HOH2075 4.8 49.8 1.0
O A:ARG1047 4.9 45.4 1.0
CG A:PRO1034 4.9 37.1 1.0
CG A:PHE1035 4.9 45.1 1.0
CAP A:2ZI2165 5.0 35.1 1.0

Fluorine binding site 2 out of 6 in 4ufu

Go back to Fluorine Binding Sites List in 4ufu
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2165

b:47.9
occ:1.00
 FAC A:2ZI2165 0.0 47.9 1.0
CAU A:2ZI2165 1.4 47.6 1.0
FAD A:2ZI2165 2.1 43.3 1.0
FAB A:2ZI2165 2.2 49.5 1.0
CAQ A:2ZI2165 2.4 39.8 1.0
CAG A:2ZI2165 2.8 37.6 1.0
O A:HOH2075 3.2 49.8 1.0
O A:ALA1049 3.6 52.6 1.0
CAH A:2ZI2165 3.7 37.2 1.0
CD1 A:ILE1075 3.8 48.6 1.0
CG1 A:ILE1075 4.0 49.2 1.0
CA A:TYR1050 4.2 41.8 1.0
CAE A:2ZI2165 4.2 35.7 1.0
CD1 A:TYR1050 4.4 41.5 1.0
C A:ALA1049 4.5 48.9 1.0
CB A:TYR1050 4.6 41.7 1.0
N A:TYR1050 4.8 47.5 1.0
CG A:TYR1050 4.8 40.3 1.0
CAF A:2ZI2165 4.8 35.0 1.0
CE2 A:PHE1035 4.9 50.6 1.0

Fluorine binding site 3 out of 6 in 4ufu

Go back to Fluorine Binding Sites List in 4ufu
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2165

b:43.3
occ:1.00
 FAD A:2ZI2165 0.0 43.3 1.0
CAU A:2ZI2165 1.3 47.6 1.0
FAB A:2ZI2165 2.1 49.5 1.0
FAC A:2ZI2165 2.1 47.9 1.0
CAQ A:2ZI2165 2.3 39.8 1.0
CAH A:2ZI2165 3.1 37.2 1.0
CAG A:2ZI2165 3.2 37.6 1.0
CD A:PRO1034 3.7 33.2 1.0
CG A:PRO1034 3.9 37.1 1.0
CE2 A:PHE1035 4.1 50.6 1.0
CG1 A:ILE1075 4.2 49.2 1.0
CAF A:2ZI2165 4.4 35.0 1.0
CAE A:2ZI2165 4.4 35.7 1.0
CD1 A:ILE1075 4.4 48.6 1.0
CD2 A:PHE1035 4.6 47.6 1.0
N A:ILE1075 4.7 35.9 1.0
CZ A:PHE1035 4.8 51.0 1.0
OG A:SER1033 4.9 33.3 1.0
CA A:GLY1074 4.9 36.9 1.0
CAP A:2ZI2165 5.0 35.1 1.0

Fluorine binding site 4 out of 6 in 4ufu

Go back to Fluorine Binding Sites List in 4ufu
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2165

b:53.9
occ:1.00
 FAB B:2ZI2165 0.0 53.9 1.0
CAU B:2ZI2165 1.4 54.9 1.0
FAC B:2ZI2165 2.2 58.5 1.0
FAD B:2ZI2165 2.3 58.1 1.0
CAQ B:2ZI2165 2.4 50.8 1.0
CAG B:2ZI2165 3.1 45.3 1.0
CAH B:2ZI2165 3.5 42.0 1.0
CD B:PRO1034 3.5 42.9 1.0
CG B:PRO1034 3.5 44.0 1.0
CE2 B:PHE1035 3.6 52.7 1.0
CZ B:PHE1035 4.2 53.2 1.0
CD2 B:PHE1035 4.2 51.1 1.0
O B:HOH2058 4.4 56.3 1.0
CAE B:2ZI2165 4.4 42.2 1.0
OG B:SER1033 4.6 41.9 1.0
CAF B:2ZI2165 4.7 43.3 1.0
CG1 B:ILE1075 4.7 48.6 1.0
N B:PRO1034 4.8 40.9 1.0
CD1 B:ILE1075 5.0 50.6 1.0
CB B:PRO1034 5.0 42.7 1.0

Fluorine binding site 5 out of 6 in 4ufu

Go back to Fluorine Binding Sites List in 4ufu
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2165

b:58.5
occ:1.00
 FAC B:2ZI2165 0.0 58.5 1.0
CAU B:2ZI2165 1.3 54.9 1.0
FAD B:2ZI2165 2.1 58.1 1.0
FAB B:2ZI2165 2.2 53.9 1.0
CAQ B:2ZI2165 2.3 50.8 1.0
CAG B:2ZI2165 2.8 45.3 1.0
CE2 B:PHE1035 3.4 52.7 1.0
CAH B:2ZI2165 3.4 42.0 1.0
O B:ALA1049 3.5 51.1 1.0
CD2 B:PHE1035 3.8 51.1 1.0
O B:HIS1048 4.0 54.6 1.0
O B:HOH2040 4.0 34.5 1.0
CAE B:2ZI2165 4.2 42.2 1.0
C B:HIS1048 4.2 54.1 1.0
C B:ALA1049 4.2 51.8 1.0
CA B:HIS1048 4.5 55.9 1.0
O B:ARG1047 4.5 56.6 1.0
CZ B:PHE1035 4.5 53.2 1.0
CAF B:2ZI2165 4.6 43.3 1.0
OG B:SER1033 4.6 41.9 1.0
N B:ALA1049 4.7 54.6 1.0
N B:TYR1050 4.8 45.9 1.0
CA B:TYR1050 4.9 46.3 1.0
CAP B:2ZI2165 4.9 42.7 1.0
O B:HOH2046 4.9 56.8 1.0
CD B:PRO1034 4.9 42.9 1.0

Fluorine binding site 6 out of 6 in 4ufu

Go back to Fluorine Binding Sites List in 4ufu
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2165

b:58.1
occ:1.00
 FAD B:2ZI2165 0.0 58.1 1.0
CAU B:2ZI2165 1.4 54.9 1.0
FAC B:2ZI2165 2.1 58.5 1.0
FAB B:2ZI2165 2.3 53.9 1.0
CAQ B:2ZI2165 2.3 50.8 1.0
CAH B:2ZI2165 2.7 42.0 1.0
O B:HOH2046 3.6 56.8 1.0
CAG B:2ZI2165 3.6 45.3 1.0
CD1 B:ILE1075 3.7 50.6 1.0
O B:ALA1049 3.9 51.1 1.0
CG1 B:ILE1075 4.0 48.6 1.0
CAF B:2ZI2165 4.1 43.3 1.0
CA B:TYR1050 4.3 46.3 1.0
CD1 B:TYR1050 4.4 43.1 1.0
CB B:TYR1050 4.6 46.4 1.0
C B:ALA1049 4.7 51.8 1.0
CAE B:2ZI2165 4.8 42.2 1.0
CG B:TYR1050 4.8 44.7 1.0
CE2 B:PHE1035 4.8 52.7 1.0
N B:TYR1050 4.8 45.9 1.0
CAP B:2ZI2165 5.0 42.7 1.0

Reference:

A.Nathubhai, T.Haikarainen, P.C.Hayward, S.Munoz-Descalzo, A.S.Thompson, M.D.Lloyd, L.Lehtio, M.D.Threadgill. Structure-Activity Relationships of 2-Arylquinazolin-4-Ones As Highly Selective and Potent Inhibitors of the Tankyrases. Eur.J.Med.Chem. V. 118 316 2016.
ISSN: ISSN 0223-5234
PubMed: 27163581
DOI: 10.1016/J.EJMECH.2016.04.041
Page generated: Sun Dec 13 12:13:13 2020

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