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Zinc 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
Mercury (Hg) 1 atom
Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc 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:

Zinc binding site 1 out of 1 in 2hoc

Go back to Zinc Binding Sites List in 2hoc
Zinc 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 Zinc with other atoms in the Zn 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:Zn263

b:13.4
occ:1.00
 N1 A:1CN265 2.0 16.5 1.0
ND1 A:HIS119 2.0 6.7 1.0
NE2 A:HIS96 2.0 8.2 1.0
NE2 A:HIS94 2.1 13.1 1.0
CE1 A:HIS119 2.9 8.2 1.0
CD2 A:HIS96 2.9 7.1 1.0
CD2 A:HIS94 2.9 11.9 1.0
O1 A:1CN265 3.0 15.9 1.0
S1 A:1CN265 3.0 15.3 1.0
CG A:HIS119 3.1 4.5 1.0
CE1 A:HIS96 3.1 8.7 1.0
CE1 A:HIS94 3.1 14.5 1.0
CB A:HIS119 3.5 6.3 1.0
OG1 A:THR199 3.8 9.8 1.0
OE1 A:GLU106 3.9 11.7 1.0
NE2 A:HIS119 4.0 7.0 1.0
C1 A:1CN265 4.1 20.4 1.0
CG A:HIS96 4.1 9.4 1.0
CG A:HIS94 4.1 13.0 1.0
O2 A:1CN265 4.1 18.3 1.0
CD2 A:HIS119 4.1 7.4 1.0
ND1 A:HIS96 4.2 8.8 1.0
ND1 A:HIS94 4.2 12.0 1.0
C3 A:GOL702 4.5 27.1 1.0
CD A:GLU106 4.8 11.9 1.0
CH2 A:TRP209 5.0 10.6 1.0
CA A:HIS119 5.0 8.5 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: Thu Oct 17 00:40:49 2024

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