Atomistry » Zinc » PDB 4bis-4bu9 » 4bu5
Atomistry »
  Zinc »
    PDB 4bis-4bu9 »
      4bu5 »

Zinc in PDB 4bu5: Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-One

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-One:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bu5 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) 29.11 / 1.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.130, 98.210, 118.770, 90.00, 90.00, 90.00
R / Rfree (%) 16.663 / 19.268

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-One (pdb code 4bu5). 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 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bu5:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4bu5

Go back to Zinc Binding Sites List in 4bu5
Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-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 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2163

b:20.1
occ:1.00
ND1 A:HIS1084 2.1 22.1 1.0
SG A:CYS1081 2.2 20.5 1.0
SG A:CYS1089 2.3 18.9 1.0
SG A:CYS1092 2.3 20.3 1.0
CE1 A:HIS1084 3.0 23.5 1.0
CG A:HIS1084 3.2 23.8 1.0
CB A:CYS1081 3.2 21.6 1.0
CB A:CYS1092 3.2 20.0 1.0
CB A:CYS1089 3.2 18.2 1.0
CB A:HIS1084 3.6 21.6 1.0
N A:HIS1084 3.9 22.3 1.0
N A:CYS1092 4.0 18.3 1.0
O A:HOH3191 4.1 30.1 1.0
NE2 A:HIS1084 4.2 24.6 1.0
CA A:CYS1092 4.2 19.0 1.0
CD2 A:HIS1084 4.3 22.0 1.0
CA A:HIS1084 4.3 22.1 1.0
O A:HOH3190 4.3 27.8 1.0
CB A:VAL1083 4.4 25.4 1.0
CA A:CYS1089 4.6 17.2 1.0
CA A:CYS1081 4.7 20.5 1.0
C A:VAL1083 4.8 26.1 1.0
CB A:ILE1091 4.8 20.0 1.0
O A:HOH3181 4.9 21.9 1.0
CG1 A:VAL1083 4.9 26.6 1.0
N A:VAL1083 4.9 24.7 1.0
CA A:VAL1083 5.0 25.3 1.0

Zinc binding site 2 out of 2 in 4bu5

Go back to Zinc Binding Sites List in 4bu5
Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-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 2-(4- Hydroxyphenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2163

b:16.1
occ:1.00
ND1 B:HIS1084 2.1 17.8 1.0
SG B:CYS1089 2.3 15.9 1.0
SG B:CYS1081 2.3 15.8 1.0
SG B:CYS1092 2.3 18.9 1.0
CE1 B:HIS1084 3.0 19.4 1.0
CG B:HIS1084 3.1 20.0 1.0
CB B:CYS1092 3.2 17.9 1.0
CB B:CYS1081 3.2 15.4 1.0
CB B:CYS1089 3.3 14.7 1.0
CB B:HIS1084 3.4 18.6 1.0
N B:HIS1084 3.9 18.3 1.0
N B:CYS1092 4.0 15.7 1.0
NE2 B:HIS1084 4.2 19.1 1.0
O B:HOH3178 4.2 22.4 1.0
CA B:CYS1092 4.2 16.4 1.0
CD2 B:HIS1084 4.2 20.2 1.0
O B:HOH3167 4.3 24.3 1.0
CA B:HIS1084 4.3 17.4 1.0
CB B:VAL1083 4.4 20.0 1.0
CA B:CYS1089 4.6 14.3 1.0
CA B:CYS1081 4.7 16.0 1.0
CB B:ILE1091 4.8 17.8 1.0
C B:VAL1083 4.8 20.2 1.0
N B:VAL1083 4.9 19.0 1.0
CG1 B:VAL1083 4.9 20.4 1.0
O B:HOH3157 4.9 15.8 1.0
CA B:VAL1083 4.9 19.7 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 19:59:50 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy