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: Wed Dec 16 12:34:59 2020

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