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Fluorine in PDB 4uvx: Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvx was solved by T.Haikarainen, M.Narwal, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.87 / 1.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.580, 98.510, 118.500, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 21.1

Other elements in 4uvx:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 2 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 2 in 4uvx

Go back to Fluorine Binding Sites List in 4uvx
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One


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 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2166

b:29.2
occ:1.00
FAP A:H2W2166 0.0 29.2 1.0
CAO A:H2W2166 1.3 27.2 1.0
CAQ A:H2W2166 2.4 25.9 1.0
CAE A:H2W2166 2.4 26.1 1.0
CAF A:H2W2166 2.7 27.3 1.0
CD2 A:TYR1060 3.4 28.7 1.0
OH A:TYR1071 3.4 35.6 1.0
CD2 A:TYR1050 3.4 33.7 1.0
CE2 A:TYR1050 3.5 37.0 1.0
CAR A:H2W2166 3.6 26.9 1.0
CAD A:H2W2166 3.6 25.3 1.0
CZ A:TYR1071 3.6 32.5 1.0
CG A:TYR1060 3.7 25.2 1.0
CB A:TYR1060 3.8 24.6 1.0
O A:HOH2096 3.9 47.8 1.0
O A:HOH2142 4.0 54.0 1.0
CE2 A:TYR1071 4.0 30.9 1.0
CE2 A:TYR1060 4.1 27.6 1.0
CAG A:H2W2166 4.1 27.7 1.0
CAS A:H2W2166 4.1 25.6 1.0
CE1 A:TYR1071 4.2 31.3 1.0
OE1 A:GLU1138 4.6 32.1 1.0
CG A:TYR1050 4.7 36.8 1.0
CD1 A:TYR1060 4.7 26.1 1.0
CZ A:TYR1050 4.8 37.4 1.0
CAB A:H2W2166 4.8 25.7 1.0
O A:HOH2093 4.9 43.9 1.0
CD2 A:TYR1071 4.9 27.7 1.0
NAA A:H2W2166 4.9 25.4 1.0

Fluorine binding site 2 out of 2 in 4uvx

Go back to Fluorine Binding Sites List in 4uvx
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One


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 3-(4- Chlorophenyl)-5-Fluoro-1,2-Dihydroisoquinolin-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2165

b:31.8
occ:1.00
FAP B:H2W2165 0.0 31.8 1.0
CAO B:H2W2165 1.4 32.8 1.0
CAQ B:H2W2165 2.4 33.6 1.0
CAE B:H2W2165 2.4 30.4 1.0
CAF B:H2W2165 2.8 29.9 1.0
OH B:TYR1071 3.4 35.0 1.0
CD2 B:TYR1050 3.4 35.8 1.0
CE2 B:TYR1050 3.5 35.3 1.0
CD2 B:TYR1060 3.5 33.9 1.0
O B:HOH2067 3.6 48.0 1.0
CAR B:H2W2165 3.7 33.6 1.0
CZ B:TYR1071 3.7 32.6 1.0
CAD B:H2W2165 3.7 29.3 1.0
CG B:TYR1060 3.8 30.6 1.0
CB B:TYR1060 3.9 27.5 1.0
CE2 B:TYR1071 4.1 30.1 1.0
CE2 B:TYR1060 4.2 36.4 1.0
CAS B:H2W2165 4.2 31.9 1.0
CAG B:H2W2165 4.2 33.8 1.0
CE1 B:TYR1071 4.2 31.1 1.0
O B:HOH2105 4.5 51.4 1.0
OE1 B:GLU1138 4.6 45.6 1.0
CG B:TYR1050 4.6 38.0 1.0
CD1 B:TYR1060 4.7 31.5 1.0
CZ B:TYR1050 4.7 39.3 1.0
CAB B:H2W2165 4.8 30.4 1.0
CD2 B:TYR1071 4.9 29.2 1.0

Reference:

H.A.Paine, A.Nathubhai, E.C.Y.Woon, P.T.Sunderland, P.J.Wood, M.F.Mahon, M.D.Lloyd, A.S.Thompson, T.Haikarainen, M.Narwal, L.Lehtio, M.D.Threadgill. Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones As Potent and Selective Inhibitors in Vitro. Bioorg.Med.Chem. V. 23 5891 2015.
ISSN: ISSN 0968-0896
PubMed: 26189030
DOI: 10.1016/J.BMC.2015.06.061
Page generated: Sun Dec 13 12:13:34 2020

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