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Fluorine in PDB 4ui8: Crystal Structure of Human Tankyrase 2 in Complex with Ta-55

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55, PDB code: 4ui8 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) 29.17 / 2.05
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.900, 98.290, 120.170, 90.00, 90.00, 90.00
R / Rfree (%) 17.747 / 21.879

Other elements in 4ui8:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55 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-55 (pdb code 4ui8). 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-55, PDB code: 4ui8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4ui8

Go back to Fluorine Binding Sites List in 4ui8
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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-55 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2115

b:35.2
occ:1.00
 FAU A:IY52115 0.0 35.2 1.0
CAS A:IY52115 1.4 32.0 1.0
FAV A:IY52115 2.2 33.5 1.0
FAT A:IY52115 2.3 36.6 1.0
CAP A:IY52115 2.3 26.4 1.0
CAQ A:IY52115 2.7 22.8 1.0
O A:HOH3118 3.1 34.8 1.0
CD1 A:ILE1075 3.4 23.9 1.0
O A:HOH3180 3.5 46.7 1.0
CAO A:IY52115 3.6 22.9 1.0
CG1 A:ILE1075 3.8 23.1 1.0
O A:ALA1049 3.8 24.4 1.0
CAR A:IY52115 4.1 20.7 1.0
O A:HOH3116 4.1 43.7 1.0
CA A:TYR1050 4.4 23.1 1.0
O A:HOH3139 4.6 28.7 1.0
CD1 A:TYR1050 4.6 20.3 1.0
C A:ALA1049 4.7 24.4 1.0
CAN A:IY52115 4.8 21.7 1.0
N A:TYR1050 4.9 24.0 1.0
CE2 A:PHE1035 4.9 28.1 1.0
CB A:TYR1050 5.0 22.0 1.0
CAM A:IY52115 5.0 20.4 1.0

Fluorine binding site 2 out of 6 in 4ui8

Go back to Fluorine Binding Sites List in 4ui8
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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-55 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2115

b:33.5
occ:1.00
 FAV A:IY52115 0.0 33.5 1.0
CAS A:IY52115 1.3 32.0 1.0
FAU A:IY52115 2.2 35.2 1.0
CAP A:IY52115 2.2 26.4 1.0
FAT A:IY52115 2.3 36.6 1.0
CAO A:IY52115 2.9 22.9 1.0
CAQ A:IY52115 3.2 22.8 1.0
CD A:PRO1034 3.4 19.0 1.0
O A:HOH3180 3.5 46.7 1.0
CG A:PRO1034 3.7 19.3 1.0
CE2 A:PHE1035 3.9 28.1 1.0
O A:HOH3139 3.9 28.7 1.0
CAN A:IY52115 4.2 21.7 1.0
CG1 A:ILE1075 4.3 23.1 1.0
CAR A:IY52115 4.4 20.7 1.0
CD2 A:PHE1035 4.4 27.3 1.0
CD1 A:ILE1075 4.5 23.9 1.0
N A:ILE1075 4.8 20.2 1.0
OG A:SER1033 4.8 15.6 1.0
CAM A:IY52115 4.8 20.4 1.0
N A:PRO1034 4.8 18.6 1.0
CB A:PRO1034 4.9 19.4 1.0
CA A:GLY1074 4.9 20.3 1.0
CZ A:PHE1035 4.9 29.0 1.0

Fluorine binding site 3 out of 6 in 4ui8

Go back to Fluorine Binding Sites List in 4ui8
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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-55 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2115

b:36.6
occ:1.00
 FAT A:IY52115 0.0 36.6 1.0
CAS A:IY52115 1.5 32.0 1.0
FAU A:IY52115 2.3 35.2 1.0
FAV A:IY52115 2.3 33.5 1.0
CAP A:IY52115 2.4 26.4 1.0
CAO A:IY52115 2.9 22.9 1.0
O A:HOH3116 3.3 43.7 1.0
CE2 A:PHE1035 3.3 28.1 1.0
CAQ A:IY52115 3.6 22.8 1.0
O A:ALA1049 3.6 24.4 1.0
CD2 A:PHE1035 3.6 27.3 1.0
O A:HIS1048 3.9 23.6 1.0
O A:HOH3180 4.0 46.7 1.0
C A:HIS1048 4.1 26.1 1.0
O A:HOH3111 4.2 15.4 1.0
CAN A:IY52115 4.2 21.7 1.0
C A:ALA1049 4.3 24.4 1.0
CA A:HIS1048 4.4 26.2 1.0
O A:ARG1047 4.4 25.8 1.0
OG A:SER1033 4.6 15.6 1.0
N A:ALA1049 4.6 24.8 1.0
CZ A:PHE1035 4.6 29.0 1.0
O A:HOH3118 4.6 34.8 1.0
CAR A:IY52115 4.7 20.7 1.0
CD A:PRO1034 4.7 19.0 1.0
N A:TYR1050 5.0 24.0 1.0

Fluorine binding site 4 out of 6 in 4ui8

Go back to Fluorine Binding Sites List in 4ui8
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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-55 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2116

b:35.7
occ:1.00
 FAU B:IY52116 0.0 35.7 1.0
CAS B:IY52116 1.3 35.1 1.0
FAT B:IY52116 2.2 36.8 1.0
FAV B:IY52116 2.2 37.1 1.0
CAP B:IY52116 2.3 30.2 1.0
CAO B:IY52116 2.7 27.9 1.0
CD1 B:ILE1075 3.5 24.9 1.0
CAQ B:IY52116 3.6 27.1 1.0
O B:ALA1049 3.6 26.0 1.0
CG1 B:ILE1075 3.9 22.7 1.0
CAN B:IY52116 4.1 25.2 1.0
CA B:TYR1050 4.3 26.9 1.0
C B:ALA1049 4.5 27.6 1.0
CD1 B:TYR1050 4.7 25.3 1.0
CAR B:IY52116 4.7 24.6 1.0
N B:TYR1050 4.8 27.4 1.0
CE2 B:PHE1035 4.8 30.7 1.0
O B:HOH3111 4.9 22.7 1.0
CB B:TYR1050 4.9 27.0 1.0
CAM B:IY52116 5.0 23.9 1.0

Fluorine binding site 5 out of 6 in 4ui8

Go back to Fluorine Binding Sites List in 4ui8
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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-55 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2116

b:37.1
occ:1.00
 FAV B:IY52116 0.0 37.1 1.0
CAS B:IY52116 1.4 35.1 1.0
FAT B:IY52116 2.2 36.8 1.0
FAU B:IY52116 2.2 35.7 1.0
CAP B:IY52116 2.4 30.2 1.0
CAQ B:IY52116 3.1 27.1 1.0
CAO B:IY52116 3.3 27.9 1.0
CD B:PRO1034 3.4 22.2 1.0
CG B:PRO1034 3.4 22.8 1.0
O B:HOH3111 3.9 22.7 1.0
CE2 B:PHE1035 4.0 30.7 1.0
CG1 B:ILE1075 4.2 22.7 1.0
CAR B:IY52116 4.4 24.6 1.0
CD1 B:ILE1075 4.4 24.9 1.0
CD2 B:PHE1035 4.5 29.3 1.0
CAN B:IY52116 4.6 25.2 1.0
N B:ILE1075 4.6 19.3 1.0
CB B:PRO1034 4.7 21.9 1.0
CA B:GLY1074 4.8 18.5 1.0
N B:PRO1034 4.8 21.1 1.0
OG B:SER1033 4.8 18.9 1.0
CZ B:PHE1035 4.9 32.7 1.0

Fluorine binding site 6 out of 6 in 4ui8

Go back to Fluorine Binding Sites List in 4ui8
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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-55 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2116

b:36.8
occ:1.00
 FAT B:IY52116 0.0 36.8 1.0
CAS B:IY52116 1.3 35.1 1.0
FAU B:IY52116 2.2 35.7 1.0
FAV B:IY52116 2.2 37.1 1.0
CAP B:IY52116 2.3 30.2 1.0
CAQ B:IY52116 2.7 27.1 1.0
CE2 B:PHE1035 3.3 30.7 1.0
CAO B:IY52116 3.5 27.9 1.0
CD2 B:PHE1035 3.6 29.3 1.0
O B:ALA1049 3.8 26.0 1.0
O B:HIS1048 3.9 29.0 1.0
O B:HOH3093 4.0 14.8 1.0
CAR B:IY52116 4.1 24.6 1.0
C B:HIS1048 4.2 27.6 1.0
OG B:SER1033 4.3 18.9 1.0
CD B:PRO1034 4.5 22.2 1.0
CA B:HIS1048 4.5 27.6 1.0
C B:ALA1049 4.5 27.6 1.0
CZ B:PHE1035 4.6 32.7 1.0
CAN B:IY52116 4.6 25.2 1.0
O B:ARG1047 4.7 30.1 1.0
N B:ALA1049 4.8 26.7 1.0
CAM B:IY52116 4.9 23.9 1.0
CG B:PRO1034 4.9 22.8 1.0
CG B:PHE1035 5.0 28.9 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: Thu Aug 1 06:03:00 2024

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