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Mercury in PDB 2hoc: Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor

Enzymatic activity of Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor, PDB code: 2hoc was solved by V.Menchise, A.Di Fiore, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.100, 41.400, 71.730, 90.00, 104.31, 90.00
R / Rfree (%) 18.4 / 22.3

Other elements in 2hoc:

The structure of Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor also contains other interesting chemical elements:

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

Mercury Binding Sites:

The binding sites of Mercury atom in the Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor (pdb code 2hoc). 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 Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor, PDB code: 2hoc:

Mercury binding site 1 out of 1 in 2hoc

Go back to Mercury Binding Sites List in 2hoc
Mercury binding site 1 out of 1 in the Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Crystal Structure of the Human Carbonic Anhydrase II in Complex with the 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4-Thiadiazole- 2-Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg267

b:19.8
occ:1.00
 HG A:MBO267 0.0 19.8 1.0
CE1 A:MBO267 2.0 18.7 1.0
SG A:CYS206 2.1 13.9 1.0
CE6 A:MBO267 2.8 19.9 1.0
O A:GLN137 3.0 15.4 1.0
CB A:CYS206 3.1 12.7 1.0
CE2 A:MBO267 3.1 20.6 1.0
O A:GLU205 3.3 11.2 1.0
C4 A:1CN266 3.4 33.8 0.8
C A:GLN137 3.4 15.0 1.0
CA A:CYS206 3.4 12.2 1.0
C5 A:1CN266 3.5 34.3 0.8
C A:GLU205 3.5 11.9 1.0
N A:CYS206 3.6 10.8 1.0
F A:1CN266 3.7 36.7 0.8
N A:GLN137 3.8 16.5 1.0
N A:PRO138 3.9 13.7 1.0
C3 A:1CN266 4.0 33.8 0.8
CA A:PRO138 4.1 13.2 1.0
CA A:GLN137 4.1 15.6 1.0
CE5 A:MBO267 4.2 21.2 1.0
C7 A:1CN266 4.2 35.1 0.8
C A:GLN136 4.2 19.9 1.0
O A:VAL135 4.4 23.2 1.0
N A:GLU205 4.4 10.7 1.0
CE3 A:MBO267 4.4 22.6 1.0
CA A:GLU205 4.5 10.3 1.0
C A:VAL135 4.6 20.1 1.0
C8 A:1CN266 4.6 34.4 0.8
O4 A:1CN266 4.6 33.2 0.8
CA A:GLN136 4.7 21.0 1.0
C6 A:1CN266 4.7 35.4 0.8
N A:GLN136 4.7 20.7 1.0
S3 A:1CN266 4.8 33.3 0.8
O A:GLN136 4.8 20.7 1.0
CE4 A:MBO267 4.8 21.7 1.0
C A:PRO138 4.9 12.6 1.0
C A:CYS206 4.9 12.1 1.0
N5 A:1CN266 4.9 34.1 0.8
O3 A:1CN266 4.9 32.8 0.8
CD A:PRO138 4.9 14.8 1.0
C A:LEU204 5.0 11.2 1.0

Reference:

V.Menchise, G.D.Simone, A.D.Fiore, A.Scozzafava, C.T.Supuran. Carbonic Anhydrase Inhibitors: X-Ray Crystallographic Studies For the Binding of 5-Amino-1,3,4-Thiadiazole-2-Sulfonamide and 5-(4-Amino-3-Chloro-5-Fluorophenylsulfonamido)-1,3,4- Thiadiazole-2-Sulfonamide to Human Isoform II. Bioorg.Med.Chem.Lett. V. 16 6204 2006.
ISSN: ISSN 0960-894X
PubMed: 17000110
DOI: 10.1016/J.BMCL.2006.09.022
Page generated: Sun Aug 11 02:38:32 2024

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