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Chlorine in PDB 3ibi: The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor

Enzymatic activity of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor

All present enzymatic activity of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor, PDB code: 3ibi was solved by V.Alterio, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.93
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.000, 41.220, 71.670, 90.00, 104.24, 90.00
R / Rfree (%) 16.9 / 20.5

Other elements in 3ibi:

The structure of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor also contains other interesting chemical elements:

Mercury (Hg) 1 atom
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor (pdb code 3ibi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor, PDB code: 3ibi:

Chlorine binding site 1 out of 1 in 3ibi

Go back to Chlorine Binding Sites List in 3ibi
Chlorine binding site 1 out of 1 in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with An Aliphatic Sulfamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:10.8
occ:1.00
 O A:HOH541 2.7 27.3 1.0
O A:HOH444 2.8 27.3 1.0
O A:HOH539 2.8 38.4 1.0
O A:HOH528 2.9 27.0 1.0
O A:HOH305 3.3 39.2 1.0
OE1 A:GLU239 3.5 25.4 0.0
O A:HOH470 4.1 27.1 1.0
O A:HOH394 4.4 23.3 1.0
CD A:GLU239 4.8 24.2 0.0
O A:HOH296 4.9 34.6 1.0
CA A:GLY8 5.0 14.5 1.0

Reference:

R.M.Vitale, V.Alterio, A.Innocenti, J.-Y.Winum, S.M.Monti, G.De Simone, C.T.Supuran. Carbonic Anhydrase Inhibitors. Comparison of Aliphatic Sulfamate/Bis-Sulfamate Adducts with Isozymes II and IX As A Platform For Designing Tight-Binding, More Isoform-Selective Inhibitors J.Med.Chem. V. 52 5990 2009.
ISSN: ISSN 0022-2623
PubMed: 19731956
DOI: 10.1021/JM900641R
Page generated: Sat Jul 20 21:26:51 2024

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