Zinc in PDB 7ocv: Human TNKS1 in Complex with 3-[4-(1-Hydroxy-1-Methyl-Ethyl)-Phenyl]-6- Methyl-2H-Pyrrolo[1,2-A]Pyrazin-1-One

The structure of Human TNKS1 in Complex with 3-[4-(1-Hydroxy-1-Methyl-Ethyl)-Phenyl]-6- Methyl-2H-Pyrrolo[1,2-A]Pyrazin-1-One, PDB code: 7ocv was solved by D.Musil, M.Lehmann, H.-P.Buchstaller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.25 / 1.43
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	77.737, 94.976, 62.228, 90, 90, 90
R / Rfree (%)	18.6 / 21

The binding sites of Zinc atom in the Human TNKS1 in Complex with 3-[4-(1-Hydroxy-1-Methyl-Ethyl)-Phenyl]-6- Methyl-2H-Pyrrolo[1,2-A]Pyrazin-1-One (pdb code 7ocv). 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 3-[4-(1-Hydroxy-1-Methyl-Ethyl)-Phenyl]-6- Methyl-2H-Pyrrolo[1,2-A]Pyrazin-1-One, PDB code: 7ocv:

Zinc binding site 1 out of 1 in the Human TNKS1 in Complex with 3-[4-(1-Hydroxy-1-Methyl-Ethyl)-Phenyl]-6- Methyl-2H-Pyrrolo[1,2-A]Pyrazin-1-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 3-[4-(1-Hydroxy-1-Methyl-Ethyl)-Phenyl]-6- Methyl-2H-Pyrrolo[1,2-A]Pyrazin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1403 b:20.0 occ:1.00 ND1 A:HIS1237 2.0 25.9 1.0 SG A:CYS1242 2.3 18.6 1.0 SG A:CYS1245 2.3 21.8 1.0 SG A:CYS1234 2.4 19.5 1.0 CE1 A:HIS1237 2.9 26.4 1.0 CG A:HIS1237 3.1 24.7 1.0 CB A:CYS1242 3.3 17.5 1.0 CB A:CYS1234 3.3 18.3 1.0 CB A:CYS1245 3.3 19.5 1.0 CB A:HIS1237 3.6 23.2 1.0 N A:HIS1237 3.9 24.1 1.0 N A:CYS1245 4.0 18.5 1.0 NE2 A:HIS1237 4.1 26.3 1.0 CD2 A:HIS1237 4.2 25.8 1.0 CA A:CYS1245 4.3 18.3 1.0 O A:HOH1725 4.3 30.8 1.0 CA A:HIS1237 4.4 22.7 1.0 O A:HOH1586 4.5 28.3 1.0 CB A:THR1236 4.5 26.7 1.0 CA A:CYS1242 4.7 16.8 1.0 CA A:CYS1234 4.7 18.7 1.0 CB A:ILE1244 4.8 21.0 1.0 C A:THR1236 4.9 25.0 1.0 O A:HOH1587 4.9 20.3 1.0 N A:THR1236 5.0 24.0 1.0

H.P.Buchstaller, U.Anlauf, D.Dorsch, S.Kogler, D.Kuhn, M.Lehmann, B.Leuthner, S.Lodholz, D.Musil, D.Radtki, C.Rettig, C.Ritzert, F.Rohdich, R.Schneider, A.Wegener, S.Weigt, K.Wilkinson, C.Esdar. Optimization of A Screening Hit Toward M2912, An Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34255518
DOI: 10.1021/ACS.JMEDCHEM.1C00800