Mercury in PDB 3ieo: The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example

All present enzymatic activity of The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example:
4.2.1.1;

The structure of The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example, PDB code: 3ieo was solved by C.Temperini, A.Innocenti, A.Scozzafava, S.Parkkila, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	11.88 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.190, 41.550, 72.230, 90.00, 104.56, 90.00
R / Rfree (%)	25.5 / 29.2

The structure of The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Mercury atom in the The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example (pdb code 3ieo). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example, PDB code: 3ieo:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg263 b:13.4 occ:1.00 SG A:CYS206 2.0 2.0 0.5 C4 A:BEZ301 2.3 9.9 1.0 C5 A:BEZ301 2.7 8.6 1.0 CB A:CYS206 3.1 5.8 0.5 O A:GLN137 3.1 3.9 1.0 CB A:CYS206 3.2 2.9 0.5 O A:GLU205 3.4 4.8 1.0 C A:GLN137 3.4 5.6 1.0 CA A:CYS206 3.4 5.6 0.5 CA A:CYS206 3.4 3.1 0.5 C A:GLU205 3.5 5.2 1.0 C3 A:BEZ301 3.5 15.5 1.0 N A:CYS206 3.6 3.9 1.0 N A:GLN137 3.7 6.9 1.0 N A:PRO138 3.9 5.3 1.0 CA A:PRO138 4.1 4.9 1.0 C6 A:BEZ301 4.1 11.9 1.0 C A:GLN136 4.1 8.2 1.0 O A:VAL135 4.1 10.0 1.0 CA A:GLN137 4.1 5.6 1.0 N A:GLU205 4.3 6.1 1.0 SG A:CYS206 4.3 14.9 0.5 C A:VAL135 4.4 8.4 1.0 CA A:GLU205 4.5 6.1 1.0 CA A:GLN136 4.6 9.2 1.0 N A:GLN136 4.6 7.7 1.0 O A:GLN136 4.7 8.3 1.0 C2 A:BEZ301 4.7 11.2 1.0 C A:LEU204 4.9 7.0 1.0 C A:CYS206 4.9 3.8 1.0 C1 A:BEZ301 4.9 13.2 1.0 O A:HOH368 4.9 18.1 1.0 CB A:LEU204 4.9 9.1 1.0 CD A:PRO138 4.9 6.4 1.0

Mercury binding site 2 out of 2 in the The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of The Coumarin-Binding Site in Carbonic Anhydrase: the Antiepileptic Lacosamide As An Example within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg264 b:28.7 occ:1.00 ND1 A:HIS64 2.4 13.2 1.0 O A:ASN62 2.7 3.8 1.0 O A:HOH372 2.8 10.6 1.0 O A:HOH376 3.2 23.9 1.0 CG A:HIS64 3.3 10.0 1.0 CE1 A:HIS64 3.4 13.5 1.0 CB A:HIS64 3.6 5.8 1.0 N A:HIS64 3.6 5.5 1.0 C A:GLY63 3.8 5.7 1.0 C A:ASN62 3.8 5.1 1.0 CA A:HIS64 4.2 7.3 1.0 O A:GLY63 4.2 5.0 1.0 OD1 A:ASN62 4.2 2.1 1.0 CA A:GLY63 4.2 4.3 1.0 CZ2 A:TRP5 4.3 3.2 1.0 N A:GLY63 4.4 3.0 1.0 NZ A:LYS170 4.4 9.3 0.5 NE2 A:HIS64 4.5 10.5 1.0 CD2 A:HIS64 4.5 12.6 1.0 O A:HOH430 4.6 11.8 1.0 CE2 A:TRP5 4.6 2.1 1.0 CG A:ASN62 4.6 6.3 1.0 CH2 A:TRP5 4.8 3.3 1.0 O A:HOH416 4.8 13.2 1.0 NE1 A:TRP5 4.8 4.4 1.0 CB A:ASN62 5.0 6.7 1.0

C.Temperini, A.Innocenti, A.Scozzafava, S.Parkkila, C.T.Supuran. The Coumarin-Binding Site in Carbonic Anhydrase Accommodates Structurally Diverse Inhibitors: the Antiepileptic Lacosamide As An Example and Lead Molecule For Novel Classes of Carbonic Anhydrase Inhibitors J.Med.Chem. V. 53 850 2010.
ISSN: ISSN 0022-2623
PubMed: 20028100
DOI: 10.1021/JM901524F