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Fluorine 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:

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

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine 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 Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2hoc

Go back to Fluorine Binding Sites List in 2hoc
Fluorine 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 Fluorine with other atoms in the F 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:F265

b:45.3
occ:1.00
 F A:1CN265 0.0 45.3 1.0
C5 A:1CN265 1.3 42.1 1.0
C4 A:1CN265 2.3 41.5 1.0
C7 A:1CN265 2.4 44.4 1.0
N5 A:1CN265 2.8 44.5 1.0
CD1 A:LEU198 3.0 10.0 1.0
CD1 A:LEU204 3.1 12.9 1.0
CG1 A:VAL135 3.2 19.2 1.0
CB A:VAL135 3.5 19.7 1.0
C3 A:1CN265 3.6 40.1 1.0
C6 A:1CN265 3.7 46.0 1.0
CG A:LEU204 3.9 12.2 1.0
CG2 A:VAL135 4.1 20.1 1.0
CG A:LEU198 4.1 8.4 1.0
C8 A:1CN265 4.2 44.1 1.0
CB A:LEU204 4.3 12.1 1.0
CD2 A:LEU198 4.3 7.0 1.0
CG A:PRO202 4.3 13.6 1.0
CZ A:PHE131 4.4 20.6 1.0
CE1 A:PHE131 4.5 21.5 1.0
CD1 A:LEU141 4.8 10.4 1.0
CD A:PRO202 4.8 12.5 1.0
CA A:VAL135 4.9 20.0 1.0
CL A:1CN265 5.0 56.2 1.0

Fluorine binding site 2 out of 2 in 2hoc

Go back to Fluorine Binding Sites List in 2hoc
Fluorine 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 Fluorine with other atoms in the F 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:F266

b:36.7
occ:0.80
 F A:1CN266 0.0 36.7 0.8
C5 A:1CN266 1.3 34.3 0.8
O A:VAL135 2.2 23.2 1.0
C4 A:1CN266 2.3 33.8 0.8
C7 A:1CN266 2.4 35.1 0.8
N5 A:1CN266 2.8 34.1 0.8
CA A:GLN136 3.1 21.0 1.0
C A:VAL135 3.2 20.1 1.0
N A:GLN136 3.6 20.7 1.0
C3 A:1CN266 3.6 33.8 0.8
C6 A:1CN266 3.7 35.4 0.8
HG A:MBO267 3.7 19.8 1.0
SG A:CYS206 3.7 13.9 1.0
C A:GLN136 4.0 19.9 1.0
C8 A:1CN266 4.1 34.4 0.8
CD1 A:LEU204 4.2 12.9 1.0
CB A:GLN136 4.2 22.1 1.0
CD2 A:LEU204 4.2 12.2 1.0
CG A:GLN136 4.4 25.6 1.0
CA A:VAL135 4.5 20.0 1.0
N A:GLN137 4.5 16.5 1.0
CG A:LEU204 4.6 12.2 1.0
CB A:LEU204 4.6 12.1 1.0
O A:GLN136 4.6 20.7 1.0
CE6 A:MBO267 4.6 19.9 1.0
CE1 A:MBO267 4.7 18.7 1.0
CB A:VAL135 4.9 19.7 1.0
CL A:1CN266 4.9 39.6 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: Wed Jul 31 14:45:41 2024

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