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Chlorine 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:

Fluorine (F) 2 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4uvx

Go back to Chlorine Binding Sites List in 4uvx
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl2166

b:42.3
occ:1.00
 CL A:H2W2166 0.0 42.3 1.0
CAK A:H2W2166 1.7 36.7 1.0
CAJ A:H2W2166 2.7 32.5 1.0
CAM A:H2W2166 2.7 34.7 1.0
CE2 A:PHE1035 3.7 42.4 1.0
CAI A:H2W2166 4.0 30.1 1.0
CAN A:H2W2166 4.0 31.5 1.0
CD A:PRO1034 4.1 32.6 1.0
O A:HOH2090 4.2 41.5 1.0
CD2 A:PHE1035 4.3 40.9 1.0
CG A:PRO1034 4.4 34.4 1.0
O A:ALA1049 4.4 41.9 1.0
CZ A:PHE1035 4.5 44.4 1.0
CAH A:H2W2166 4.6 29.7 1.0
OG A:SER1033 4.7 28.7 1.0
CG1 A:ILE1075 4.7 41.6 1.0
O A:HOH2081 5.0 29.9 1.0
O A:HOH2112 5.0 45.5 1.0

Chlorine binding site 2 out of 2 in 4uvx

Go back to Chlorine Binding Sites List in 4uvx
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl2165

b:48.2
occ:1.00
 CL B:H2W2165 0.0 48.2 1.0
CAK B:H2W2165 1.8 42.9 1.0
CAJ B:H2W2165 2.7 38.4 1.0
CAM B:H2W2165 2.8 39.3 1.0
CE2 B:PHE1035 3.4 49.3 1.0
CAI B:H2W2165 4.0 36.6 1.0
CD2 B:PHE1035 4.1 46.1 1.0
CAN B:H2W2165 4.1 39.2 1.0
O B:HOH2063 4.2 50.4 1.0
O B:ALA1049 4.2 50.0 1.0
CZ B:PHE1035 4.3 48.2 1.0
CD B:PRO1034 4.3 36.5 1.0
CG B:PRO1034 4.5 39.5 1.0
CAH B:H2W2165 4.6 36.0 1.0
OG B:SER1033 4.7 30.6 1.0
CG1 B:ILE1075 4.9 44.2 1.0
O B:HOH2056 4.9 31.9 1.0
O B:HOH2079 4.9 52.9 1.0
CD1 B:ILE1075 5.0 46.5 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: Fri Jul 26 02:35:02 2024

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