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Fluorine in PDB 4ui3: Crystal Structure of Human Tankyrase 2 in Complex with Ta-26

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-26

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-26:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-26, PDB code: 4ui3 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) 29.78 / 2.00
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.550, 97.990, 118.820, 90.00, 90.00, 90.00
R / Rfree (%) 16.992 / 21.069

Other elements in 4ui3:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-26 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-26 (pdb code 4ui3). 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-26, PDB code: 4ui3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4ui3

Go back to Fluorine Binding Sites List in 4ui3
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-26


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-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2115

b:47.4
occ:1.00
 FAA A:06R2115 0.0 47.4 1.0
CAB A:06R2115 1.4 42.1 1.0
FAC A:06R2115 2.2 42.2 1.0
CAE A:06R2115 2.4 34.4 1.0
FAD A:06R2115 2.4 41.1 1.0
CAJ A:06R2115 2.9 32.2 1.0
CE2 A:PHE1035 3.3 34.5 1.0
CAF A:06R2115 3.5 33.2 1.0
CD2 A:PHE1035 3.7 34.5 1.0
O A:ALA1049 3.7 32.8 1.0
O A:HIS1048 3.9 32.3 1.0
O A:HOH3103 3.9 24.6 1.0
C A:HIS1048 4.1 32.1 1.0
CAI A:06R2115 4.2 26.9 1.0
CA A:HIS1048 4.3 33.8 1.0
O A:ARG1047 4.3 33.0 1.0
CZ A:PHE1035 4.5 36.9 1.0
C A:ALA1049 4.5 32.6 1.0
OG A:SER1033 4.6 23.4 1.0
O A:HOH3112 4.6 39.4 1.0
N A:ALA1049 4.7 30.9 1.0
CAG A:06R2115 4.7 29.2 1.0

Fluorine binding site 2 out of 6 in 4ui3

Go back to Fluorine Binding Sites List in 4ui3
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-26


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-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2115

b:42.2
occ:1.00
 FAC A:06R2115 0.0 42.2 1.0
CAB A:06R2115 1.4 42.1 1.0
FAD A:06R2115 2.2 41.1 1.0
FAA A:06R2115 2.2 47.4 1.0
CAE A:06R2115 2.4 34.4 1.0
CAF A:06R2115 2.8 33.2 1.0
O A:HOH3112 2.9 39.4 1.0
CD1 A:ILE1075 3.4 32.8 1.0
O A:ALA1049 3.7 32.8 1.0
CAJ A:06R2115 3.7 32.2 1.0
CG1 A:ILE1075 4.1 30.2 1.0
CAG A:06R2115 4.2 29.2 1.0
CA A:TYR1050 4.5 29.3 1.0
C A:ALA1049 4.6 32.6 1.0
CE2 A:PHE1035 4.8 34.5 1.0
CAI A:06R2115 4.8 26.9 1.0
N A:TYR1050 4.9 30.1 1.0
CD1 A:TYR1050 4.9 28.6 1.0

Fluorine binding site 3 out of 6 in 4ui3

Go back to Fluorine Binding Sites List in 4ui3
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-26


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-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2115

b:41.1
occ:1.00
 FAD A:06R2115 0.0 41.1 1.0
CAB A:06R2115 1.5 42.1 1.0
FAC A:06R2115 2.2 42.2 1.0
FAA A:06R2115 2.4 47.4 1.0
CAE A:06R2115 2.4 34.4 1.0
CAJ A:06R2115 3.1 32.2 1.0
CAF A:06R2115 3.4 33.2 1.0
CD A:PRO1034 3.6 26.0 1.0
CG A:PRO1034 3.8 28.0 1.0
CE2 A:PHE1035 3.8 34.5 1.0
O A:HOH3131 4.1 38.9 1.0
CD1 A:ILE1075 4.2 32.8 1.0
CZ A:PHE1035 4.4 36.9 1.0
CAI A:06R2115 4.4 26.9 1.0
CG1 A:ILE1075 4.4 30.2 1.0
CD2 A:PHE1035 4.5 34.5 1.0
CAG A:06R2115 4.6 29.2 1.0
N A:ILE1075 4.8 25.3 1.0
OG A:SER1033 4.9 23.4 1.0
N A:PRO1034 4.9 25.5 1.0
CA A:GLY1074 4.9 24.8 1.0

Fluorine binding site 4 out of 6 in 4ui3

Go back to Fluorine Binding Sites List in 4ui3
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-26


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-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2116

b:51.1
occ:1.00
 FAA B:06R2116 0.0 51.1 1.0
CAB B:06R2116 1.4 46.0 1.0
FAC B:06R2116 2.3 47.5 1.0
FAD B:06R2116 2.3 51.9 1.0
CAE B:06R2116 2.4 39.8 1.0
CAJ B:06R2116 2.7 37.4 1.0
O B:HOH3094 3.3 48.4 1.0
O B:ALA1049 3.4 33.1 1.0
CAF B:06R2116 3.7 33.6 1.0
CD1 B:ILE1075 3.7 31.1 1.0
CAI B:06R2116 4.1 33.1 1.0
CG1 B:ILE1075 4.1 29.7 1.0
CA B:TYR1050 4.2 34.7 1.0
C B:ALA1049 4.3 37.1 1.0
CD1 B:TYR1050 4.6 34.6 1.0
N B:TYR1050 4.7 36.6 1.0
CB B:TYR1050 4.7 33.9 1.0
CAG B:06R2116 4.8 30.7 1.0
CE2 B:PHE1035 4.9 39.4 1.0
CG B:TYR1050 4.9 34.1 1.0
CAH B:06R2116 5.0 32.5 1.0

Fluorine binding site 5 out of 6 in 4ui3

Go back to Fluorine Binding Sites List in 4ui3
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-26


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-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2116

b:47.5
occ:1.00
 FAC B:06R2116 0.0 47.5 1.0
CAB B:06R2116 1.4 46.0 1.0
FAA B:06R2116 2.3 51.1 1.0
FAD B:06R2116 2.4 51.9 1.0
CAE B:06R2116 2.4 39.8 1.0
CAF B:06R2116 3.1 33.6 1.0
CAJ B:06R2116 3.4 37.4 1.0
CD B:PRO1034 3.6 26.2 1.0
CE2 B:PHE1035 3.7 39.4 1.0
CG B:PRO1034 4.0 29.2 1.0
O B:HOH3110 4.2 37.3 1.0
CZ B:PHE1035 4.3 40.7 1.0
CD2 B:PHE1035 4.3 37.2 1.0
CAG B:06R2116 4.4 30.7 1.0
CG1 B:ILE1075 4.5 29.7 1.0
CAI B:06R2116 4.6 33.1 1.0
CD1 B:ILE1075 4.6 31.1 1.0
OG B:SER1033 4.9 24.1 1.0
N B:ILE1075 4.9 25.7 1.0
CA B:GLY1074 4.9 24.4 1.0

Fluorine binding site 6 out of 6 in 4ui3

Go back to Fluorine Binding Sites List in 4ui3
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-26


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-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2116

b:51.9
occ:1.00
 FAD B:06R2116 0.0 51.9 1.0
CAB B:06R2116 1.5 46.0 1.0
FAA B:06R2116 2.3 51.1 1.0
FAC B:06R2116 2.4 47.5 1.0
CAE B:06R2116 2.4 39.8 1.0
CAF B:06R2116 2.9 33.6 1.0
CE2 B:PHE1035 3.3 39.4 1.0
CD2 B:PHE1035 3.6 37.2 1.0
CAJ B:06R2116 3.6 37.4 1.0
O B:ALA1049 3.7 33.1 1.0
O B:HIS1048 3.8 36.5 1.0
C B:HIS1048 4.0 36.2 1.0
O B:HOH3086 4.0 22.3 1.0
CAG B:06R2116 4.2 30.7 1.0
O B:ARG1047 4.2 40.4 1.0
CA B:HIS1048 4.2 37.8 1.0
C B:ALA1049 4.4 37.1 1.0
CZ B:PHE1035 4.4 40.7 1.0
OG B:SER1033 4.5 24.1 1.0
N B:ALA1049 4.5 35.1 1.0
CAI B:06R2116 4.7 33.1 1.0
CD B:PRO1034 4.9 26.2 1.0
CG B:PHE1035 4.9 35.0 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 06:01:36 2024

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