Chlorine in PDB 5akw: Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One:
2.4.2.30;

The structure of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One, PDB code: 5akw was solved by Y.Nkizinkiko, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.73 / 2.07
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.910, 98.310, 119.250, 90.00, 90.00, 90.00
R / Rfree (%)	17.603 / 21.15

The structure of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One (pdb code 5akw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One, PDB code: 5akw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2163 b:38.4 occ:1.00 CL A:NKI2163 0.0 38.4 1.0 CAN A:NKI2163 1.8 29.7 1.0 CAE A:NKI2163 2.7 27.2 1.0 CAF A:NKI2163 2.8 26.3 1.0 CE2 A:PHE1035 3.6 37.0 1.0 CAI A:NKI2163 4.0 25.2 1.0 CAJ A:NKI2163 4.0 25.0 1.0 O A:HOH2066 4.2 35.5 1.0 CD A:PRO1034 4.2 26.5 1.0 CZ A:PHE1035 4.3 36.0 1.0 O A:ALA1049 4.3 30.8 1.0 CD2 A:PHE1035 4.4 33.8 1.0 CG1 A:ILE1075 4.4 29.9 1.0 CD1 A:ILE1075 4.5 29.9 1.0 CAO A:NKI2163 4.6 24.6 1.0 CG A:PRO1034 4.6 27.9 1.0 O A:HOH2084 4.6 32.5 1.0 OG A:SER1033 5.0 21.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2163 b:43.4 occ:1.00 CL B:NKI2163 0.0 43.4 1.0 CAN B:NKI2163 1.7 33.7 1.0 CAF B:NKI2163 2.7 30.6 1.0 CAE B:NKI2163 2.7 31.5 1.0 CE2 B:PHE1035 3.8 39.5 1.0 CAJ B:NKI2163 4.0 29.3 1.0 CAI B:NKI2163 4.0 29.6 1.0 CD B:PRO1034 4.3 27.9 1.0 CG B:PRO1034 4.4 27.3 1.0 O B:ALA1049 4.4 34.5 1.0 CD2 B:PHE1035 4.4 38.4 1.0 O B:HOH2071 4.4 30.0 1.0 CAO B:NKI2163 4.5 28.4 1.0 CG1 B:ILE1075 4.5 31.3 1.0 CD1 B:ILE1075 4.5 33.4 1.0 CZ B:PHE1035 4.5 40.3 1.0 OG B:SER1033 4.9 26.9 1.0

Y.Nkizinkiko, B.V.S.Suneel Kumar, V.U.Jeankumar, T.Haikarainen, J.Koivunen, C.Madhuri, P.Yogeeswari, H.Venkannagari, E.Obaji, T.Pihlajaniemi, D.Sriram, L.Lehtio. Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics. Bioorg.Med.Chem. V. 23 4139 2015.
ISSN: ISSN 0968-0896
PubMed: 26183543
DOI: 10.1016/J.BMC.2015.06.063