Mercury in PDB 2qp6: The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative

All present enzymatic activity of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative:
4.2.1.1;

The structure of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative, PDB code: 2qp6 was solved by K.D'ambrosio, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.069, 41.238, 71.829, 90.00, 104.20, 90.00
R / Rfree (%)	19.2 / 20.7

The structure of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Mercury atom in the The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative (pdb code 2qp6). 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 Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative, PDB code: 2qp6:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg264 b:19.3 occ:1.00 ND1 A:HIS64 2.2 11.3 1.0 O A:HOH328 2.6 33.8 1.0 O A:ASN62 3.0 15.3 1.0 O A:HOH634 3.1 12.6 1.0 O A:HOH507 3.1 19.3 1.0 CE1 A:HIS64 3.2 15.5 1.0 CG A:HIS64 3.3 12.7 1.0 O A:HOH655 3.3 32.1 1.0 N A:HIS64 3.5 11.9 1.0 CB A:HIS64 3.6 12.4 1.0 C A:GLY63 3.6 10.8 1.0 CA A:GLY63 3.9 11.7 1.0 C A:ASN62 3.9 13.7 1.0 CE1 A:HIS4 4.0 17.7 1.0 CA A:HIS64 4.1 12.2 1.0 O A:GLY63 4.2 11.6 1.0 OD1 A:ASN62 4.2 10.5 1.0 CZ2 A:TRP5 4.2 11.6 1.0 NE2 A:HIS64 4.3 15.7 1.0 N A:GLY63 4.3 12.9 1.0 CD2 A:HIS64 4.4 12.5 1.0 CH2 A:TRP5 4.6 11.4 1.0 NE2 A:HIS4 4.6 16.8 1.0 CE2 A:TRP5 4.7 10.4 1.0 CG A:ASN62 4.8 11.8 1.0 O A:HOH384 4.8 15.4 1.0 ND1 A:HIS4 4.8 17.1 1.0 O A:HOH654 5.0 32.3 1.0 CB A:ASN62 5.0 12.4 1.0

Mercury binding site 2 out of 2 in the The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg265 b:21.1 occ:1.00 HG A:MBO265 0.0 21.1 1.0 CE1 A:MBO265 2.0 25.5 1.0 SG A:CYS206 2.3 21.9 1.0 O A:GLN137 2.9 10.0 1.0 CE2 A:MBO265 3.0 26.6 1.0 CE6 A:MBO265 3.0 25.8 1.0 CB A:CYS206 3.2 12.7 1.0 O A:GLU205 3.2 9.0 1.0 C A:GLN137 3.4 9.3 1.0 C A:GLU205 3.5 7.2 1.0 CA A:CYS206 3.5 7.1 1.0 N A:CYS206 3.6 6.9 1.0 N A:GLN137 3.7 9.5 1.0 O A:HOH432 3.7 17.2 1.0 O A:VAL135 3.9 14.8 1.0 N A:PRO138 4.0 9.3 1.0 CA A:GLN137 4.1 9.9 1.0 C A:GLN136 4.2 12.8 1.0 CA A:PRO138 4.2 9.3 1.0 N A:GLU205 4.2 9.0 1.0 C A:VAL135 4.3 10.8 1.0 CE3 A:MBO265 4.3 28.7 1.0 CE5 A:MBO265 4.3 28.0 1.0 CA A:GLU205 4.4 8.2 1.0 CA A:GLN136 4.6 12.7 1.0 N A:GLN136 4.6 12.3 1.0 O A:GLN136 4.7 13.2 1.0 CB A:LEU204 4.8 8.9 1.0 C A:LEU204 4.8 9.0 1.0 CE4 A:MBO265 4.9 28.4 1.0 CA A:VAL135 5.0 10.6 1.0

K.D'ambrosio, R.M.Vitale, J.M.Dogne, B.Masereel, A.Innocenti, A.Scozzafava, G.De Simone, C.T.Supuran. Carbonic Anhydrase Inhibitors: Bioreductive Nitro-Containing Sulfonamides with Selectivity For Targeting the Tumor Associated Isoforms IX and XII. J.Med.Chem. V. 51 3230 2008.
ISSN: ISSN 0022-2623
PubMed: 18481843
DOI: 10.1021/JM800121C