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Zinc in PDB 6xxt: The Crystal Structure of Hca II in Complex with A 4-(4- Aroylpiperazine-1-Carbonyl)Benzenesulfonamide Derivative.

Enzymatic activity of The Crystal Structure of Hca II in Complex with A 4-(4- Aroylpiperazine-1-Carbonyl)Benzenesulfonamide Derivative.

All present enzymatic activity of The Crystal Structure of Hca II in Complex with A 4-(4- Aroylpiperazine-1-Carbonyl)Benzenesulfonamide Derivative.:
4.2.1.1;

Protein crystallography data

The structure of The Crystal Structure of Hca II in Complex with A 4-(4- Aroylpiperazine-1-Carbonyl)Benzenesulfonamide Derivative., PDB code: 6xxt was solved by 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) 35.68 / 1.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.333, 41.455, 72.131, 90.00, 104.26, 90.00
R / Rfree (%) 13.5 / 14.6

Zinc Binding Sites:

The binding sites of Zinc atom in the The Crystal Structure of Hca II in Complex with A 4-(4- Aroylpiperazine-1-Carbonyl)Benzenesulfonamide Derivative. (pdb code 6xxt). 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 The Crystal Structure of Hca II in Complex with A 4-(4- Aroylpiperazine-1-Carbonyl)Benzenesulfonamide Derivative., PDB code: 6xxt:

Zinc binding site 1 out of 1 in 6xxt

Go back to Zinc Binding Sites List in 6xxt
Zinc binding site 1 out of 1 in the The Crystal Structure of Hca II in Complex with A 4-(4- Aroylpiperazine-1-Carbonyl)Benzenesulfonamide Derivative.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Crystal Structure of Hca II in Complex with A 4-(4- Aroylpiperazine-1-Carbonyl)Benzenesulfonamide Derivative. within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Zn301

b:3.9
occ:1.00
 NAA X:O42302 1.9 5.6 0.5
NAA X:O42302 1.9 5.3 0.5
ND1 X:HIS119 2.0 4.0 1.0
NE2 X:HIS94 2.0 4.2 1.0
NE2 X:HIS96 2.1 4.8 1.0
CE1 X:HIS119 2.9 4.3 1.0
CD2 X:HIS94 3.0 4.5 1.0
OAE X:O42302 3.0 4.9 0.5
CD2 X:HIS96 3.0 4.4 1.0
CE1 X:HIS94 3.0 4.1 1.0
SBA X:O42302 3.0 4.7 0.5
SBA X:O42302 3.0 4.8 0.5
OAE X:O42302 3.0 5.6 0.5
CE1 X:HIS96 3.1 5.2 1.0
CG X:HIS119 3.1 3.9 1.0
CB X:HIS119 3.6 4.3 1.0
OG1 X:THR199 3.9 4.2 1.0
OE1 X:GLU106 4.0 4.5 1.0
CAW X:O42302 4.1 6.1 0.5
NE2 X:HIS119 4.1 4.1 1.0
CAW X:O42302 4.1 6.0 0.5
ND1 X:HIS94 4.1 4.5 1.0
OAD X:O42302 4.1 5.6 0.5
OAD X:O42302 4.1 5.5 0.5
CG X:HIS94 4.2 4.4 1.0
ND1 X:HIS96 4.2 5.3 1.0
CG X:HIS96 4.2 4.5 1.0
CD2 X:HIS119 4.2 4.1 1.0
C3 X:GOL303 4.5 11.0 1.0
CAL X:O42302 4.6 7.3 0.5
CAL X:O42302 4.7 7.4 0.5
CD X:GLU106 4.9 4.6 1.0
CAM X:O42302 4.9 7.4 0.5
CAM X:O42302 5.0 6.6 0.5

Reference:

F.Mancuso, A.Di Fiore, L.De Luca, A.Angeli, S.M.Monti, G.De Simone, C.T.Supuran, R.Gitto. Looking Toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms. Acs Med.Chem.Lett. V. 11 1000 2020.
ISSN: ISSN 1948-5875
PubMed: 32435417
DOI: 10.1021/ACSMEDCHEMLETT.0C00062
Page generated: Tue Oct 29 11:17:01 2024

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