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Chlorine in PDB 3f4x: Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference

Enzymatic activity of Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference

All present enzymatic activity of Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference, PDB code: 3f4x was solved by C.Temperini, A.Cecchi, A.Scozzafava, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.390, 42.140, 72.260, 90.00, 104.29, 90.00
R / Rfree (%) 19.9 / 25.2

Other elements in 3f4x:

The structure of Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference 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 Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference (pdb code 3f4x). 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 Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference, PDB code: 3f4x:

Chlorine binding site 1 out of 1 in 3f4x

Go back to Chlorine Binding Sites List in 3f4x
Chlorine binding site 1 out of 1 in the Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules Make the Difference within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl300

b:24.8
occ:0.70
 CL1 A:KLT300 0.0 24.8 0.7
C3 A:KLT300 1.7 23.7 0.7
C4 A:KLT300 2.7 23.7 0.7
C1 A:KLT300 2.7 23.1 0.7
O1 A:KLT300 3.1 19.1 0.7
O2 A:KLT300 3.1 20.6 0.7
S1 A:KLT300 3.2 22.9 0.7
CG2 A:VAL143 3.3 6.5 1.0
CD2 A:LEU198 3.4 10.0 1.0
CG1 A:VAL121 3.5 4.0 1.0
CG2 A:VAL121 3.7 3.8 1.0
C5 A:KLT300 4.0 23.6 0.7
C2 A:KLT300 4.0 24.1 0.7
CD1 A:LEU141 4.1 8.4 1.0
CB A:VAL121 4.2 4.0 1.0
CG2 A:VAL207 4.4 7.3 1.0
C6 A:KLT300 4.5 24.2 0.7
CG A:LEU198 4.6 8.6 1.0
CB A:VAL143 4.6 6.0 1.0
N1 A:KLT300 4.7 19.9 0.7
CA A:LEU198 4.7 7.0 1.0
CB A:LEU198 4.7 7.7 1.0
CG1 A:VAL143 4.8 7.0 1.0

Reference:

C.Temperini, A.Cecchi, A.Scozzafava, C.T.Supuran. Carbonic Anhydrase Inhibitors. Comparison of Chlorthalidone and Indapamide X-Ray Crystal Structures in Adducts with Isozyme II: When Three Water Molecules and the Keto-Enol Tautomerism Make the Difference. J.Med.Chem. V. 52 322 2009.
ISSN: ISSN 0022-2623
PubMed: 19115843
DOI: 10.1021/JM801386N
Page generated: Sat Jul 20 19:07:18 2024

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