Zinc in PDB 5brw: Catalytic Improvement of An Artificial Metalloenzyme By Computational Design

All present enzymatic activity of Catalytic Improvement of An Artificial Metalloenzyme By Computational Design:
4.2.1.1;

The structure of Catalytic Improvement of An Artificial Metalloenzyme By Computational Design, PDB code: 5brw was solved by T.Heinisch, M.Pellizzoni, M.Duerrenberger, C.E.Tinberg, V.Koehler, J.Klehr, D.Haeussinger, D.Baker, T.R.Ward, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.87 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.914, 41.297, 72.127, 90.00, 104.38, 90.00
R / Rfree (%)	13.9 / 19.4

The binding sites of Zinc atom in the Catalytic Improvement of An Artificial Metalloenzyme By Computational Design (pdb code 5brw). 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 Catalytic Improvement of An Artificial Metalloenzyme By Computational Design, PDB code: 5brw:

Zinc binding site 1 out of 1 in the Catalytic Improvement of An Artificial Metalloenzyme By Computational Design


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Catalytic Improvement of An Artificial Metalloenzyme By Computational Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:11.4 occ:1.00 O A:HOH426 1.9 14.4 1.0 NE2 A:HIS94 2.0 12.9 1.0 NE2 A:HIS96 2.0 10.5 1.0 ND1 A:HIS119 2.1 9.5 1.0 CD2 A:HIS94 2.9 11.2 1.0 CE1 A:HIS119 3.0 11.3 1.0 CE1 A:HIS96 3.0 12.5 1.0 CD2 A:HIS96 3.0 12.1 1.0 CE1 A:HIS94 3.1 13.4 1.0 CG A:HIS119 3.1 8.8 1.0 CB A:HIS119 3.5 8.3 1.0 O A:HOH511 3.7 22.8 1.0 OG1 A:THR198 3.8 12.9 1.0 OE1 A:GLU106 4.0 13.1 1.0 CG A:HIS94 4.1 12.2 1.0 ND1 A:HIS96 4.1 11.9 1.0 NE2 A:HIS119 4.1 10.6 1.0 ND1 A:HIS94 4.1 12.4 1.0 O A:HOH638 4.1 28.8 1.0 CG A:HIS96 4.1 10.2 1.0 CD2 A:HIS119 4.2 10.5 1.0 O A:HOH612 4.2 25.4 1.0 CD A:GLU106 4.8 12.2 1.0 O A:HOH539 4.9 26.3 1.0 CA A:HIS119 5.0 8.1 1.0

T.Heinisch, M.Pellizzoni, M.Durrenberger, C.E.Tinberg, V.Kohler, J.Klehr, D.Haussinger, D.Baker, T.R.Ward. Improving the Catalytic Performance of An Artificial Metalloenzyme By Computational Design. J.Am.Chem.Soc. V. 137 10414 2015.
ISSN: ESSN 1520-5126
PubMed: 26226626
DOI: 10.1021/JACS.5B06622