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Zinc in PDB 4rh2: Crystal Structure of Human Carbonic Anhydrase II in Complex with 2-(6- Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-{3-1-(4-Sulfamoyl-Phenyl)-1H-[1,2, 3]Triazol-4-Ylmethyl-Thioureido}-Benzoic Acid

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with 2-(6- Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-{3-1-(4-Sulfamoyl-Phenyl)-1H-[1,2, 3]Triazol-4-Ylmethyl-Thioureido}-Benzoic Acid

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with 2-(6- Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-{3-1-(4-Sulfamoyl-Phenyl)-1H-[1,2, 3]Triazol-4-Ylmethyl-Thioureido}-Benzoic Acid:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with 2-(6- Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-{3-1-(4-Sulfamoyl-Phenyl)-1H-[1,2, 3]Triazol-4-Ylmethyl-Thioureido}-Benzoic Acid, PDB code: 4rh2 was solved by M.Ferraroni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.362, 41.282, 72.138, 90.00, 104.30, 90.00
R / Rfree (%) 15.6 / 17.1

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with 2-(6- Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-{3-1-(4-Sulfamoyl-Phenyl)-1H-[1,2, 3]Triazol-4-Ylmethyl-Thioureido}-Benzoic Acid (pdb code 4rh2). 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 Human Carbonic Anhydrase II in Complex with 2-(6- Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-{3-1-(4-Sulfamoyl-Phenyl)-1H-[1,2, 3]Triazol-4-Ylmethyl-Thioureido}-Benzoic Acid, PDB code: 4rh2:

Zinc binding site 1 out of 1 in 4rh2

Go back to Zinc Binding Sites List in 4rh2
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with 2-(6- Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-{3-1-(4-Sulfamoyl-Phenyl)-1H-[1,2, 3]Triazol-4-Ylmethyl-Thioureido}-Benzoic Acid


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 Human Carbonic Anhydrase II in Complex with 2-(6- Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-{3-1-(4-Sulfamoyl-Phenyl)-1H-[1,2, 3]Triazol-4-Ylmethyl-Thioureido}-Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:4.5
occ:1.00
N3 A:FC9302 1.9 6.0 1.0
NE2 A:HIS94 2.0 4.9 1.0
NE2 A:HIS96 2.0 5.4 1.0
ND1 A:HIS119 2.0 4.6 1.0
CE1 A:HIS119 2.9 4.6 1.0
CD2 A:HIS94 3.0 4.9 1.0
CD2 A:HIS96 3.0 5.3 1.0
CE1 A:HIS94 3.0 4.8 1.0
CE1 A:HIS96 3.0 5.4 1.0
S A:FC9302 3.1 5.9 1.0
O1 A:FC9302 3.1 6.1 1.0
CG A:HIS119 3.1 4.6 1.0
CB A:HIS119 3.6 4.7 1.0
O3 A:GOL303 3.7 16.9 0.5
OG1 A:THR199 3.9 5.3 1.0
OE1 A:GLU106 3.9 5.6 1.0
NE2 A:HIS119 4.1 4.8 1.0
C7 A:FC9302 4.1 7.1 1.0
ND1 A:HIS94 4.1 4.9 1.0
CG A:HIS94 4.1 4.9 1.0
ND1 A:HIS96 4.1 5.3 1.0
CG A:HIS96 4.1 5.3 1.0
O2 A:FC9302 4.1 6.0 1.0
CD2 A:HIS119 4.2 4.6 1.0
C3 A:GOL303 4.5 6.9 0.5
C3 A:GOL303 4.6 17.1 0.5
C12 A:FC9302 4.7 8.0 1.0
CD A:GLU106 4.9 5.8 1.0
C8 A:FC9302 4.9 8.1 1.0

Reference:

M.Ferraroni, C.T.Supuran, F.Carta, M.Bozdag, A.Scozzafava. New Classes of Carbonic Anhydrase Inhibitors To Be Published.
Page generated: Sun Oct 27 07:07:50 2024

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