Atomistry » Zinc » PDB 6qci-6qxu » 6qxu
Atomistry »
  Zinc »
    PDB 6qci-6qxu »
      6qxu »

Zinc in PDB 6qxu: Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One

Enzymatic activity of Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One

All present enzymatic activity of Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One:
2.4.2.30;

Protein crystallography data

The structure of Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One, PDB code: 6qxu was solved by D.Musil, D.Lehmann, H.-P.Buchstaller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 13.79 / 1.20
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 77.940, 94.640, 62.340, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 21.3

Other elements in 6qxu:

The structure of Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One (pdb code 6qxu). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One, PDB code: 6qxu:

Zinc binding site 1 out of 1 in 6qxu

Go back to Zinc Binding Sites List in 6qxu
Zinc binding site 1 out of 1 in the Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human TNKS1 in Complex with 6,8-Difluoro-2-[4-(1-Hydroxy-1-Methyl- Ethyl)-Phenyl]-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1403

b:18.2
occ:1.00
 ND1 A:HIS1237 2.1 20.1 1.0
SG A:CYS1234 2.3 18.3 1.0
SG A:CYS1245 2.3 19.4 1.0
SG A:CYS1242 2.4 17.7 1.0
CE1 A:HIS1237 3.0 20.5 1.0
CG A:HIS1237 3.2 20.6 1.0
CB A:CYS1234 3.2 17.5 1.0
CB A:CYS1242 3.3 15.2 1.0
CB A:CYS1245 3.3 17.0 1.0
CB A:HIS1237 3.6 20.3 1.0
N A:HIS1237 3.9 21.7 1.0
N A:CYS1245 4.0 17.5 1.0
O A:HOH1735 4.2 35.9 1.0
NE2 A:HIS1237 4.2 21.8 1.0
CA A:CYS1245 4.3 18.3 1.0
CD2 A:HIS1237 4.3 22.0 1.0
CA A:HIS1237 4.4 20.0 1.0
O A:HOH1560 4.4 23.8 1.0
CB A:THR1236 4.5 22.2 1.0
CA A:CYS1234 4.7 18.1 1.0
CA A:CYS1242 4.7 16.0 1.0
CB A:ILE1244 4.8 20.6 1.0
O A:HOH1546 4.8 17.1 1.0
C A:THR1236 4.8 25.0 1.0
N A:THR1236 5.0 22.4 1.0
O A:HOH1790 5.0 38.7 1.0
CA A:THR1236 5.0 22.0 1.0

Reference:

H.P.Buchstaller, U.Anlauf, D.Dorsch, D.Kuhn, M.Lehmann, B.Leuthner, D.Musil, D.Radtki, C.Ritzert, F.Rohdich, R.Schneider, C.Esdar. Discovery and Optimization of 2-Arylquinazolin-4-Ones Into A Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity. J.Med.Chem. V. 62 7897 2019.
ISSN: ISSN 0022-2623
PubMed: 31381853
DOI: 10.1021/ACS.JMEDCHEM.9B00656
Page generated: Tue Oct 29 05:47:15 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