Chlorine in PDB 5eie: Mache-TZ2 Complex

All present enzymatic activity of Mache-TZ2 Complex:
3.1.1.7;

The structure of Mache-TZ2 Complex, PDB code: 5eie was solved by Y.Bourne, P.Marchot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.660, 113.120, 226.390, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.3

The binding sites of Chlorine atom in the Mache-TZ2 Complex (pdb code 5eie). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Mache-TZ2 Complex, PDB code: 5eie:

Chlorine binding site 1 out of 1 in the Mache-TZ2 Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mache-TZ2 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:76.7 occ:1.00 NE B:ARG296 3.1 49.8 1.0 O B:HOH786 3.3 45.3 1.0 O B:HOH949 3.3 44.3 1.0 CB B:GLN369 3.6 53.2 1.0 CG B:PRO368 3.7 50.5 1.0 OE1 B:GLN369 3.7 61.6 1.0 N B:GLN369 3.8 50.6 1.0 CD B:ARG296 3.9 40.8 1.0 NH2 B:ARG296 3.9 39.5 1.0 CD B:GLN369 3.9 84.2 1.0 CZ B:ARG296 3.9 52.0 1.0 CA B:GLN369 4.1 52.3 1.0 OE1 B:GLN291 4.2 67.7 1.0 CG B:GLN369 4.3 76.3 1.0 O B:HOH915 4.4 48.2 1.0 O B:HOH843 4.4 49.7 1.0 CB B:PRO368 4.4 48.0 1.0 NE2 B:GLN369 4.4 88.8 1.0 CD B:PRO368 4.4 46.2 1.0 C B:PRO368 4.5 52.8 1.0 CG B:ARG296 4.5 40.7 1.0 CA B:PRO368 4.8 47.4 1.0 O B:PRO235 4.9 44.7 1.0 N B:PRO368 4.9 46.8 1.0

Y.Bourne, K.B.Sharpless, P.Taylor, P.Marchot. Steric and Dynamic Parameters Influencing in Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase. J.Am.Chem.Soc. V. 138 1611 2016.
ISSN: ESSN 1520-5126
PubMed: 26731630
DOI: 10.1021/JACS.5B11384