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Zinc in PDB 4buy: Crystal Structure of Human Tankyrase 2 in Complex with 5- Methyl-5-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl) Imidazolidine-2,4-Dione

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 5- Methyl-5-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl) Imidazolidine-2,4-Dione

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 5- Methyl-5-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl) Imidazolidine-2,4-Dione:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 5- Methyl-5-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl) Imidazolidine-2,4-Dione, PDB code: 4buy 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) 29.52 / 1.90
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.660, 98.110, 118.100, 90.00, 90.00, 90.00
R / Rfree (%) 19.121 / 22.496

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 4buy

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Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 5- Methyl-5-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl) Imidazolidine-2,4-Dione


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 5- Methyl-5-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl) Imidazolidine-2,4-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2162

b:23.7
occ:1.00
 SG A:CYS1081 2.2 20.9 1.0
ND1 A:HIS1084 2.2 26.6 1.0
SG A:CYS1089 2.3 20.2 1.0
SG A:CYS1092 2.3 23.4 1.0
CB A:CYS1081 3.2 23.6 1.0
CE1 A:HIS1084 3.2 28.2 1.0
CB A:CYS1092 3.2 21.3 1.0
CB A:CYS1089 3.2 19.2 1.0
CG A:HIS1084 3.2 28.0 1.0
CB A:HIS1084 3.5 25.1 1.0
N A:HIS1084 3.9 27.7 1.0
N A:CYS1092 4.0 19.6 1.0
O A:HOH3165 4.2 42.6 1.0
CA A:CYS1092 4.2 20.4 1.0
CA A:HIS1084 4.3 26.4 1.0
NE2 A:HIS1084 4.3 29.2 1.0
CD2 A:HIS1084 4.4 28.4 1.0
CB A:VAL1083 4.4 28.6 1.0
CA A:CYS1089 4.6 18.4 1.0
CA A:CYS1081 4.7 24.2 1.0
C A:VAL1083 4.8 30.3 1.0
O A:HOH3153 4.8 18.9 1.0
CB A:ILE1091 4.9 22.9 1.0
N A:VAL1083 4.9 27.9 1.0
CA A:VAL1083 5.0 27.6 1.0
CG1 A:VAL1083 5.0 30.1 1.0

Zinc binding site 2 out of 2 in 4buy

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Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 5- Methyl-5-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl) Imidazolidine-2,4-Dione


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 5- Methyl-5-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl) Imidazolidine-2,4-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2162

b:18.3
occ:1.00
 ND1 B:HIS1084 2.1 23.3 1.0
SG B:CYS1089 2.3 16.6 1.0
SG B:CYS1081 2.3 20.0 1.0
SG B:CYS1092 2.3 18.2 1.0
CE1 B:HIS1084 3.0 24.7 1.0
CB B:CYS1081 3.2 19.4 1.0
CB B:CYS1092 3.2 18.2 1.0
CG B:HIS1084 3.2 23.4 1.0
CB B:CYS1089 3.2 16.7 1.0
CB B:HIS1084 3.6 21.9 1.0
N B:HIS1084 3.9 21.6 1.0
N B:CYS1092 4.0 17.9 1.0
NE2 B:HIS1084 4.1 25.8 1.0
CA B:CYS1092 4.2 17.7 1.0
O B:HOH3145 4.2 23.1 1.0
O B:HOH3140 4.2 29.7 1.0
CD2 B:HIS1084 4.3 23.5 1.0
CA B:HIS1084 4.4 21.1 1.0
CB B:VAL1083 4.4 24.6 1.0
CA B:CYS1081 4.6 19.5 1.0
CA B:CYS1089 4.6 17.1 1.0
O B:HOH3133 4.7 18.1 1.0
CB B:ILE1091 4.8 18.9 1.0
C B:VAL1083 4.8 23.4 1.0
CG1 B:VAL1083 4.9 25.8 1.0
N B:VAL1083 4.9 23.1 1.0
CA B:VAL1083 4.9 23.3 1.0

Reference:

T.Haikarainen, J.Koivunen, M.Narwal, H.Venkannagari, E.Obaji, P.Joensuu, T.Pihlajaniemi, L.Lehtio. Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones As Potent and Selective Tankyrase Inhibitors. Chemmedchem V. 8 1978 2013.
ISSN: ISSN 1860-7179
PubMed: 24130191
DOI: 10.1002/CMDC.201300337
Page generated: Sat Oct 26 20:05:41 2024

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