Mercury in PDB 3kwa: Polyamines Inhibit Carbonic Anhydrases

All present enzymatic activity of Polyamines Inhibit Carbonic Anhydrases:
4.2.1.1;

The structure of Polyamines Inhibit Carbonic Anhydrases, PDB code: 3kwa was solved by C.Temperini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.09 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.430, 42.160, 72.250, 90.00, 104.30, 90.00
R / Rfree (%)	23.3 / 28.6

The structure of Polyamines Inhibit Carbonic Anhydrases also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Mercury atom in the Polyamines Inhibit Carbonic Anhydrases (pdb code 3kwa). 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 Polyamines Inhibit Carbonic Anhydrases, PDB code: 3kwa:

Mercury binding site 1 out of 1 in the Polyamines Inhibit Carbonic Anhydrases


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Polyamines Inhibit Carbonic Anhydrases within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg263 b:37.2 occ:1.00 SG A:CYS206 2.5 10.3 0.5 O A:GLN137 3.0 10.9 1.0 CB A:CYS206 3.1 9.2 0.5 O A:VAL135 3.2 15.9 1.0 CB A:CYS206 3.3 9.9 0.5 O A:GLU205 3.3 10.6 1.0 C A:GLN137 3.3 11.2 1.0 CA A:CYS206 3.5 9.5 0.5 CA A:CYS206 3.5 9.8 0.5 C A:GLU205 3.5 10.5 1.0 N A:GLN137 3.6 13.7 1.0 N A:CYS206 3.6 10.2 0.5 N A:CYS206 3.7 10.0 0.5 N A:PRO138 3.9 11.2 1.0 C A:GLN136 4.0 14.2 1.0 CA A:GLN137 4.0 11.9 1.0 CA A:PRO138 4.0 10.6 1.0 C A:VAL135 4.1 14.8 1.0 N A:GLU205 4.2 10.8 1.0 O A:HOH409 4.2 22.0 1.0 CA A:GLU205 4.4 11.1 1.0 SG A:CYS206 4.5 9.2 0.5 O A:GLN136 4.5 13.0 1.0 CA A:GLN136 4.5 15.2 1.0 N A:GLN136 4.7 14.7 1.0 CB A:LEU204 4.7 10.0 1.0 C A:LEU204 4.7 10.8 1.0 C A:PRO138 4.9 9.8 1.0 C A:CYS206 4.9 8.8 0.5 C A:CYS206 5.0 9.0 0.5 CD A:PRO138 5.0 10.8 1.0

F.Carta, C.Temperini, A.Innocenti, A.Scozzafava, K.Kaila, C.T.Supuran. Polyamines Inhibit Carbonic Anhydrases By Anchoring to the Zinc-Coordinated Water Molecule J.Med.Chem. V. 53 5511 2010.
ISSN: ISSN 0022-2623
PubMed: 20590092
DOI: 10.1021/JM1003667