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Zinc in PDB 4uvu: Crystal Structure of Human Tankyrase 2 in Complex with 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium, PDB code: 4uvu 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) 29.04 / 1.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.230, 98.560, 118.940, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 19.2

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium (pdb code 4uvu). 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 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium, PDB code: 4uvu:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4uvu

Go back to Zinc Binding Sites List in 4uvu
Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium


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 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2163

b:35.8
occ:1.00
 SG A:CYS1081 2.3 33.8 1.0
SG A:CYS1089 2.3 33.6 1.0
ND1 A:HIS1084 2.3 42.6 1.0
SG A:CYS1092 2.3 38.7 1.0
CG A:HIS1084 3.2 42.9 1.0
CB A:CYS1081 3.2 33.8 1.0
CB A:CYS1092 3.2 35.6 1.0
CB A:CYS1089 3.2 31.0 1.0
CE1 A:HIS1084 3.3 44.0 1.0
CB A:HIS1084 3.4 41.1 1.0
N A:HIS1084 3.8 40.5 1.0
N A:CYS1092 4.0 30.8 1.0
CA A:CYS1092 4.2 33.3 1.0
CA A:HIS1084 4.2 40.5 1.0
CD2 A:HIS1084 4.3 43.9 1.0
NE2 A:HIS1084 4.3 44.6 1.0
CB A:VAL1083 4.4 46.1 1.0
CA A:CYS1081 4.6 35.1 1.0
CA A:CYS1089 4.6 30.9 1.0
C A:VAL1083 4.8 46.3 1.0
CG1 A:VAL1083 4.8 48.3 1.0
N A:VAL1083 4.9 44.8 1.0
O A:HOH2109 4.9 35.1 1.0
CA A:VAL1083 4.9 44.9 1.0
CB A:ILE1091 5.0 37.0 1.0

Zinc binding site 2 out of 2 in 4uvu

Go back to Zinc Binding Sites List in 4uvu
Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium


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 1-((4-(5- Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl)Phenyl)Methyl)Pyrrolidin-1- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2163

b:33.3
occ:1.00
 ND1 B:HIS1084 2.2 37.1 1.0
SG B:CYS1089 2.3 31.9 1.0
SG B:CYS1081 2.3 34.6 1.0
SG B:CYS1092 2.4 35.2 1.0
CE1 B:HIS1084 3.2 37.1 1.0
CB B:CYS1092 3.2 32.8 1.0
CB B:CYS1089 3.2 29.1 1.0
CB B:CYS1081 3.2 34.8 1.0
CG B:HIS1084 3.3 39.5 1.0
CB B:HIS1084 3.6 37.0 1.0
N B:HIS1084 3.8 37.3 1.0
N B:CYS1092 4.0 27.9 1.0
O B:HOH2084 4.1 38.8 1.0
CA B:CYS1092 4.2 30.5 1.0
NE2 B:HIS1084 4.3 40.5 1.0
CA B:HIS1084 4.3 36.5 1.0
CB B:VAL1083 4.4 41.9 1.0
CD2 B:HIS1084 4.4 38.9 1.0
CA B:CYS1089 4.6 29.0 1.0
C B:VAL1083 4.7 39.6 1.0
CA B:CYS1081 4.7 34.6 1.0
CB B:ILE1091 4.8 34.9 1.0
O B:HOH2079 4.8 34.5 1.0
CA B:VAL1083 4.9 41.4 1.0
N B:VAL1083 4.9 39.3 1.0
CG1 B:VAL1083 4.9 41.4 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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