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

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

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

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 3-(( 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Methyl) Imidazolidine-2,4-Dione, PDB code: 4bux 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) 45.32 / 1.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.980, 98.070, 118.640, 90.00, 90.00, 90.00
R / Rfree (%) 16.98 / 20.3

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 4bux

Go back to Zinc Binding Sites List in 4bux
Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 3-(( 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Methyl) 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 3-(( 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Methyl) Imidazolidine-2,4-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2162

b:24.9
occ:1.00
 SG A:CYS1081 2.2 20.0 1.0
SG A:CYS1089 2.3 20.5 1.0
ND1 A:HIS1084 2.3 27.7 1.0
SG A:CYS1092 2.3 25.0 1.0
CB A:CYS1081 3.2 24.0 1.0
CB A:CYS1089 3.2 20.1 1.0
CB A:CYS1092 3.2 24.0 1.0
CE1 A:HIS1084 3.2 29.7 1.0
CG A:HIS1084 3.2 29.8 1.0
CB A:HIS1084 3.5 27.6 1.0
N A:HIS1084 3.8 29.4 1.0
N A:CYS1092 4.0 21.8 1.0
O A:HOH3150 4.1 38.3 1.0
CA A:CYS1092 4.2 23.1 1.0
CA A:HIS1084 4.3 27.8 1.0
NE2 A:HIS1084 4.3 31.6 1.0
CD2 A:HIS1084 4.4 30.3 1.0
CB A:VAL1083 4.5 31.8 1.0
CA A:CYS1081 4.6 24.2 1.0
CA A:CYS1089 4.6 19.8 1.0
C A:VAL1083 4.8 31.9 1.0
O A:HOH3137 4.8 20.6 1.0
N A:VAL1083 4.9 31.2 1.0
CB A:ILE1091 4.9 25.5 1.0
CA A:VAL1083 4.9 31.7 1.0
CG1 A:VAL1083 5.0 32.9 1.0

Zinc binding site 2 out of 2 in 4bux

Go back to Zinc Binding Sites List in 4bux
Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 3-(( 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Methyl) 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 3-(( 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Methyl) Imidazolidine-2,4-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn2162

b:18.4
occ:1.00
 ND1 C:HIS1084 2.2 23.6 1.0
SG C:CYS1089 2.2 17.2 1.0
SG C:CYS1081 2.3 17.6 1.0
SG C:CYS1092 2.4 18.6 1.0
CE1 C:HIS1084 3.1 24.5 1.0
CG C:HIS1084 3.2 24.0 1.0
CB C:CYS1089 3.2 17.0 1.0
CB C:CYS1092 3.3 18.3 1.0
CB C:CYS1081 3.3 18.9 1.0
CB C:HIS1084 3.5 22.0 1.0
N C:HIS1084 3.9 21.6 1.0
N C:CYS1092 3.9 17.0 1.0
O C:HOH3129 4.1 21.4 1.0
O C:HOH3121 4.2 30.8 1.0
NE2 C:HIS1084 4.2 25.8 1.0
CA C:CYS1092 4.2 17.8 1.0
CD2 C:HIS1084 4.3 25.1 1.0
CA C:HIS1084 4.3 20.9 1.0
CB C:VAL1083 4.3 22.9 1.0
CA C:CYS1089 4.6 16.3 1.0
CA C:CYS1081 4.7 19.4 1.0
C C:VAL1083 4.7 22.2 1.0
CG1 C:VAL1083 4.8 23.6 1.0
CB C:ILE1091 4.8 18.2 1.0
O C:HOH3113 4.8 16.0 1.0
CA C:VAL1083 4.9 22.5 1.0
N C:VAL1083 4.9 21.8 1.0
C C:ILE1091 5.0 17.7 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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