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Chlorine in PDB 4uvv: Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Methyl-1,2-Dihydroisoquinolin-1-One

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

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Methyl-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-Methyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvv 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) 29.76 / 1.90
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.230, 97.720, 117.810, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 19.8

Other elements in 4uvv:

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

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-Methyl-1,2-Dihydroisoquinolin-1-One (pdb code 4uvv). 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-Methyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4uvv

Go back to Chlorine Binding Sites List in 4uvv
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Methyl-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-Methyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2162

b:39.8
occ:1.00
CL A:W8L2162 0.0 39.8 1.0
CAP A:W8L2162 1.8 31.6 1.0
CAR A:W8L2162 2.7 31.4 1.0
CAO A:W8L2162 2.8 28.5 1.0
CE2 A:PHE1035 3.6 41.3 1.0
CAS A:W8L2162 4.0 26.2 1.0
CAN A:W8L2162 4.1 25.1 1.0
CD A:PRO1034 4.2 30.2 1.0
CZ A:PHE1035 4.3 41.5 1.0
CD2 A:PHE1035 4.3 38.0 1.0
CG A:PRO1034 4.4 33.7 1.0
O A:HOH2106 4.4 41.3 1.0
O A:ALA1049 4.5 37.3 1.0
CG1 A:ILE1075 4.6 40.9 1.0
CAM A:W8L2162 4.6 24.8 1.0
CD1 A:ILE1075 4.7 40.1 1.0
O A:HOH2128 4.7 54.4 1.0
OG A:SER1033 4.8 24.8 1.0

Chlorine binding site 2 out of 2 in 4uvv

Go back to Chlorine Binding Sites List in 4uvv
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 3-(4- Chlorophenyl)-5-Methyl-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-Methyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2162

b:44.0
occ:1.00
CL B:W8L2162 0.0 44.0 1.0
CAP B:W8L2162 1.8 37.5 1.0
CAO B:W8L2162 2.7 34.6 1.0
CAR B:W8L2162 2.7 32.0 1.0
CE2 B:PHE1035 3.6 48.7 1.0
CAS B:W8L2162 4.0 31.1 1.0
CAN B:W8L2162 4.0 33.9 1.0
CD B:PRO1034 4.2 35.0 1.0
CD2 B:PHE1035 4.2 47.1 1.0
CZ B:PHE1035 4.4 49.4 1.0
O B:HOH2085 4.4 50.5 1.0
CG B:PRO1034 4.4 37.2 1.0
CG1 B:ILE1075 4.5 43.7 1.0
CAM B:W8L2162 4.6 30.3 1.0
CD1 B:ILE1075 4.6 46.2 1.0
O B:ALA1049 4.7 47.8 1.0
OG B:SER1033 4.8 29.7 1.0
O B:HOH2106 4.9 48.9 1.0
O B:HOH2078 5.0 29.0 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: Sat Dec 12 11:16:25 2020

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