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Zinc 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
Chlorine (Cl) 2 atoms

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 4uvx

Go back to Zinc Binding Sites List in 4uvx
Zinc 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 Zinc with other atoms in the Zn 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:Zn2165

b:37.5
occ:1.00
 SG A:CYS1081 2.2 35.9 1.0
SG A:CYS1089 2.3 35.8 1.0
SG A:CYS1092 2.3 39.1 1.0
ND1 A:HIS1084 2.4 43.2 1.0
CG A:HIS1084 3.2 44.5 1.0
CB A:CYS1089 3.2 31.7 1.0
CB A:CYS1081 3.2 37.8 1.0
CB A:CYS1092 3.3 38.0 1.0
CE1 A:HIS1084 3.3 45.2 1.0
CB A:HIS1084 3.4 40.7 1.0
N A:HIS1084 3.9 40.3 1.0
N A:CYS1092 4.0 32.9 1.0
O A:HOH2118 4.1 48.8 1.0
CA A:CYS1092 4.2 36.9 1.0
CA A:HIS1084 4.2 40.8 1.0
CD2 A:HIS1084 4.3 46.2 1.0
NE2 A:HIS1084 4.4 44.6 1.0
CB A:VAL1083 4.4 46.6 1.0
CA A:CYS1089 4.6 31.8 1.0
CA A:CYS1081 4.7 39.5 1.0
C A:VAL1083 4.8 48.7 1.0
O A:HOH2111 4.9 34.3 1.0
CG1 A:VAL1083 4.9 49.2 1.0
N A:VAL1083 5.0 42.5 1.0
CA A:VAL1083 5.0 45.0 1.0

Zinc binding site 2 out of 2 in 4uvx

Go back to Zinc Binding Sites List in 4uvx
Zinc 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 Zinc with other atoms in the Zn 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:Zn2164

b:35.4
occ:1.00
 SG B:CYS1089 2.2 34.2 1.0
ND1 B:HIS1084 2.2 36.2 1.0
SG B:CYS1081 2.3 33.8 1.0
SG B:CYS1092 2.5 39.5 1.0
CE1 B:HIS1084 3.1 37.8 1.0
CB B:CYS1081 3.2 33.7 1.0
CB B:CYS1092 3.2 35.1 1.0
CB B:CYS1089 3.2 31.6 1.0
CG B:HIS1084 3.3 39.6 1.0
CB B:HIS1084 3.6 36.0 1.0
N B:HIS1084 3.8 36.7 1.0
N B:CYS1092 4.0 31.0 1.0
O B:HOH2082 4.1 44.0 1.0
CA B:CYS1092 4.2 32.8 1.0
NE2 B:HIS1084 4.3 39.5 1.0
CA B:HIS1084 4.4 35.9 1.0
CD2 B:HIS1084 4.4 37.7 1.0
CB B:VAL1083 4.4 44.3 1.0
CA B:CYS1089 4.6 31.2 1.0
CA B:CYS1081 4.6 34.5 1.0
C B:VAL1083 4.7 41.4 1.0
CB B:ILE1091 4.8 36.0 1.0
O B:HOH2077 4.9 33.7 1.0
N B:VAL1083 4.9 41.3 1.0
CA B:VAL1083 4.9 43.1 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 Oct 27 09:21:32 2024

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