Mercury in PDB 3f8e: Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors

All present enzymatic activity of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors:
4.2.1.1;

The structure of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors, PDB code: 3f8e was solved by C.Temperini, A.Maresca, A.Scozzafava, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.170, 41.600, 72.230, 90.00, 104.62, 90.00
R / Rfree (%)	19.9 / 26.8

The structure of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Mercury atom in the Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors (pdb code 3f8e). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors, PDB code: 3f8e:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg263 b:16.6 occ:1.00 SG A:CYS206 1.6 2.0 0.5 C4 A:BEZ301 2.3 27.4 1.0 SG A:CYS206 2.6 5.6 0.5 O A:GLN137 2.9 9.3 1.0 CB A:CYS206 3.0 5.5 0.5 O A:GLU205 3.0 7.7 1.0 C5 A:BEZ301 3.1 27.6 1.0 C3 A:BEZ301 3.4 27.3 1.0 C A:GLN137 3.4 9.4 1.0 CB A:CYS206 3.4 6.2 0.5 CA A:CYS206 3.4 5.5 0.5 C A:GLU205 3.4 6.8 1.0 CA A:CYS206 3.5 6.1 0.5 N A:CYS206 3.7 6.2 1.0 N A:GLN137 3.7 10.9 1.0 O A:HOH350 3.8 12.1 1.0 N A:PRO138 3.9 8.9 1.0 CA A:GLN137 4.1 10.1 1.0 C A:GLN136 4.1 11.6 1.0 O A:VAL135 4.1 11.7 1.0 CA A:PRO138 4.1 8.8 1.0 N A:GLU205 4.3 7.6 1.0 C A:VAL135 4.4 11.0 1.0 CA A:GLU205 4.4 7.5 1.0 C6 A:BEZ301 4.5 27.0 1.0 CA A:GLN136 4.6 12.4 1.0 O A:HOH441 4.6 21.8 1.0 C2 A:BEZ301 4.6 26.5 1.0 N A:GLN136 4.6 11.4 1.0 O A:GLN136 4.6 11.1 1.0 C A:CYS206 4.9 5.9 1.0 C A:LEU204 4.9 8.6 1.0 CB A:LEU204 5.0 9.3 1.0

Mercury binding site 2 out of 2 in the Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg264 b:27.9 occ:0.50 ND1 A:HIS64 2.3 16.6 1.0 O A:ASN62 2.9 10.8 1.0 CG A:HIS64 3.2 15.0 1.0 CE1 A:HIS64 3.3 18.8 1.0 CB A:HIS64 3.4 13.1 1.0 N A:HIS64 3.6 12.2 1.0 C A:GLY63 3.8 11.7 1.0 C A:ASN62 3.9 10.9 1.0 NZ A:LYS170 3.9 24.9 1.0 CZ2 A:TRP5 4.1 12.2 1.0 O A:GLY63 4.1 11.5 1.0 CA A:HIS64 4.1 13.0 1.0 CA A:GLY63 4.2 11.2 1.0 OD1 A:ASN62 4.2 13.5 1.0 CD2 A:HIS64 4.4 18.6 1.0 NE2 A:HIS64 4.4 19.1 1.0 N A:GLY63 4.4 11.0 1.0 CH2 A:TRP5 4.5 11.1 1.0 CE2 A:TRP5 4.6 9.9 1.0 CG A:ASN62 4.7 12.5 1.0 O A:HOH336 4.9 12.2 1.0 CB A:ASN62 4.9 11.4 1.0 NE1 A:TRP5 5.0 11.3 1.0

A.Maresca, C.Temperini, H.Vu, N.B.Pham, S.-A.Poulsen, A.Scozzafava, R.J.Quinn, C.T.Supuran. Non-Zinc Mediated Inhibition of Carbonic Anhydrases: Coumarins Are A New Class of Suicide Inhibitors J.Am.Chem.Soc. V. 131 3057 2009.
ISSN: ISSN 0002-7863
PubMed: 19206230
DOI: 10.1021/JA809683V