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Chlorine in PDB 2gd8: Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate

Enzymatic activity of Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate

All present enzymatic activity of Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate, PDB code: 2gd8 was solved by G.De Simone, A.Di Fiore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.46
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.130, 41.420, 72.080, 90.00, 104.50, 90.00
R / Rfree (%) 19.5 / 21.2

Other elements in 2gd8:

The structure of Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate 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 Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate (pdb code 2gd8). 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 Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate, PDB code: 2gd8:

Chlorine binding site 1 out of 1 in 2gd8

Go back to Chlorine Binding Sites List in 2gd8
Chlorine binding site 1 out of 1 in the Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Analysis of the Human Carbonic Anhydrase II in Complex with A 2-Substituted Estradiol Bis-Sulfamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl263

b:9.1
occ:1.00
 O A:HOH549 2.7 31.4 1.0
O A:HOH583 2.9 34.0 1.0
OE2 A:GLU239 3.2 27.3 1.0
CD A:GLU239 3.5 26.2 1.0
OE1 A:GLU239 3.7 27.9 1.0
O A:HOH426 4.2 24.0 1.0
CG A:GLU239 4.4 24.1 1.0
O A:HOH561 4.6 39.1 1.0
O A:HOH422 4.6 18.8 1.0
CA A:GLY8 4.8 18.7 1.0

Reference:

M.P.Leese, B.Leblond, A.Smith, S.P.Newman, A.Di Fiore, G.De Simone, C.T.Supuran, A.Purohit, M.J.Reed, B.V.Potter. 2-Substituted Estradiol Bis-Sulfamates, Multitargeted Antitumor Agents: Synthesis, in Vitro Sar, Protein Crystallography, and in Vivo Activity. J.Med.Chem. V. 49 7683 2006.
ISSN: ISSN 0022-2623
PubMed: 17181151
DOI: 10.1021/JM060705X
Page generated: Sat Jul 20 07:26:41 2024

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