Bromine in PDB 4bu7: Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One

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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bu7 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)	48.92 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.140, 97.830, 118.760, 90.00, 90.00, 90.00
R / Rfree (%)	16.112 / 21.023

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One (pdb code 4bu7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bu7:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2165 b:99.5 occ:1.00 BR A:25F2165 0.0 99.5 1.0 C A:25F2165 1.9 46.2 1.0 C5 A:25F2165 2.8 37.3 1.0 C1 A:25F2165 2.9 32.9 1.0 CE2 A:PHE1035 3.8 38.2 1.0 O A:HOH3126 4.1 27.9 1.0 O A:ALA1049 4.1 24.9 1.0 CD1 A:ILE1075 4.1 30.8 1.0 C4 A:25F2165 4.2 32.7 1.0 C2 A:25F2165 4.2 25.7 1.0 CG1 A:ILE1075 4.5 27.5 1.0 CD2 A:PHE1035 4.5 32.7 1.0 CD A:PRO1034 4.6 22.3 1.0 CZ A:PHE1035 4.6 39.5 1.0 C3 A:25F2165 4.7 29.2 1.0 C A:ALA1049 4.9 24.9 1.0 O A:HOH3151 5.0 28.3 1.0 CG A:PRO1034 5.0 23.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Bromophenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ C:Br2165 b:0.8 occ:1.00 BR C:25F2165 0.0 0.8 1.0 C C:25F2165 1.9 51.7 1.0 C5 C:25F2165 2.8 41.9 1.0 C1 C:25F2165 2.9 34.2 1.0 CE2 C:PHE1035 3.6 45.9 1.0 O C:ALA1049 3.9 28.3 1.0 C4 C:25F2165 4.1 34.1 1.0 O C:HOH3095 4.2 42.3 1.0 C2 C:25F2165 4.2 28.6 1.0 CD2 C:PHE1035 4.3 40.1 1.0 CZ C:PHE1035 4.5 46.1 1.0 O C:HOH3115 4.5 28.8 1.0 CD1 C:ILE1075 4.6 35.1 1.0 C3 C:25F2165 4.7 33.4 1.0 CG1 C:ILE1075 4.7 28.4 1.0 C C:ALA1049 4.8 31.5 1.0 CD C:PRO1034 4.8 24.9 1.0 O C:HIS1048 4.9 27.2 1.0 CA C:TYR1050 5.0 29.2 1.0

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