Mercury in PDB 3ni5: Carbonic Anhydrase Inhibitor: C1 Family

All present enzymatic activity of Carbonic Anhydrase Inhibitor: C1 Family:
4.2.1.1;

The structure of Carbonic Anhydrase Inhibitor: C1 Family, PDB code: 3ni5 was solved by C.Temperini, A.Cecchi, A.Scozzafava, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.32 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.790, 42.110, 72.020, 90.00, 104.40, 90.00
R / Rfree (%)	22.9 / 27.2

The structure of Carbonic Anhydrase Inhibitor: C1 Family also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Mercury atom in the Carbonic Anhydrase Inhibitor: C1 Family (pdb code 3ni5). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total only one binding site of Mercury was determined in the Carbonic Anhydrase Inhibitor: C1 Family, PDB code: 3ni5:

Mercury binding site 1 out of 1 in the Carbonic Anhydrase Inhibitor: C1 Family


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Carbonic Anhydrase Inhibitor: C1 Family within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg263 b:30.3 occ:1.00 SG A:CYS206 2.1 15.5 1.0 O A:GLN137 3.0 15.0 1.0 C A:GLN137 3.3 15.2 1.0 CB A:CYS206 3.3 14.5 1.0 O A:GLU205 3.5 16.2 1.0 CA A:CYS206 3.5 14.0 1.0 N A:PRO138 3.7 15.3 1.0 C A:GLU205 3.7 15.5 1.0 N A:GLN137 3.7 16.1 1.0 N A:CYS206 3.9 14.8 1.0 CA A:PRO138 3.9 15.8 1.0 O A:VAL135 4.0 20.2 1.0 CA A:GLN137 4.0 15.8 1.0 C A:GLN136 4.1 16.9 1.0 N A:GLU205 4.3 16.0 1.0 C A:VAL135 4.4 20.0 1.0 O A:GLN136 4.5 15.7 1.0 CA A:GLU205 4.5 16.0 1.0 CD A:PRO138 4.7 14.8 1.0 CA A:GLN136 4.7 18.7 1.0 C A:PRO138 4.8 16.1 1.0 N A:GLN136 4.9 18.8 1.0 C A:CYS206 5.0 13.5 1.0

F.Mincione, F.Benedini, S.Biondi, A.Cecchi, C.Temperini, G.Formicola, I.Pacileo, A.Scozzafava, E.Masini, C.T.Supuran. Synthesis and Crystallographic Analysis of New Sulfonamides Incorporating No-Donating Moieties with Potent Antiglaucoma Action Bioorg.Med.Chem.Lett. V. 21 3216 2011.
ISSN: ISSN 0960-894X
PubMed: 21549597
DOI: 10.1016/J.BMCL.2011.04.046