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Chlorine 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
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where 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:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 2hoc

Go back to Chlorine Binding Sites List in 2hoc
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl265

b:56.2
occ:1.00
 CL A:1CN265 0.0 56.2 1.0
C6 A:1CN265 1.5 46.0 1.0
C8 A:1CN265 2.5 44.1 1.0
C7 A:1CN265 2.6 44.4 1.0
N5 A:1CN265 3.0 44.5 1.0
C3 A:1CN265 3.9 40.1 1.0
C5 A:1CN265 3.9 42.1 1.0
O A:HOH525 4.2 35.0 1.0
C4 A:1CN265 4.4 41.5 1.0
CE1 A:PHE131 4.8 21.5 1.0
F A:1CN265 5.0 45.3 1.0

Chlorine binding site 2 out of 2 in 2hoc

Go back to Chlorine Binding Sites List in 2hoc
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl266

b:39.6
occ:0.80
 CL A:1CN266 0.0 39.6 0.8
C6 A:1CN266 1.5 35.4 0.8
C8 A:1CN266 2.5 34.4 0.8
C7 A:1CN266 2.6 35.1 0.8
N5 A:1CN266 2.9 34.1 0.8
CE5 A:MBO267 3.6 21.2 1.0
C3 A:1CN266 3.8 33.8 0.8
CE6 A:MBO267 3.9 19.9 1.0
C5 A:1CN266 3.9 34.3 0.8
C4 A:1CN266 4.4 33.8 0.8
CE4 A:MBO267 4.4 21.7 1.0
OZ1 A:MBO267 4.6 22.9 1.0
O A:GLN136 4.8 20.7 1.0
CZ A:MBO267 4.8 22.1 1.0
CE1 A:MBO267 4.8 18.7 1.0
F A:1CN266 4.9 36.7 0.8

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: Sat Dec 12 09:07:30 2020

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