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Iodine in PDB 7bhh: 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II

Enzymatic activity of 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II

All present enzymatic activity of 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II:
4.2.1.1;

Protein crystallography data

The structure of 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II, PDB code: 7bhh was solved by A.Angeli, M.Ferraroni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.05 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.337, 41.344, 72.138, 90, 104.37, 90
R / Rfree (%) 15 / 17

Other elements in 7bhh:

The structure of 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II (pdb code 7bhh). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II, PDB code: 7bhh:

Iodine binding site 1 out of 1 in 7bhh

Go back to Iodine Binding Sites List in 7bhh
Iodine binding site 1 out of 1 in the 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of 4-(2-(3-(4-Iodophenyl)Selenoureido)Ethyl)Benzenesulfonamide in Complex with Carbonic Anhydrase II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I303

b:223.1
occ:1.00
 I A:TN8303 0.0 223.1 1.0
C12 A:TN8303 2.1 139.9 1.0
C13 A:TN8303 3.0 123.6 1.0
C11 A:TN8303 3.0 122.1 1.0
O A:HOH410 3.3 34.6 1.0
O A:HOH618 3.3 30.1 1.0
CA A:GLY132 3.9 15.2 1.0
C14 A:TN8303 4.3 106.5 1.0
C10 A:TN8303 4.4 100.9 1.0
N A:GLY132 4.4 15.1 1.0
OD1 A:ASP130 4.7 15.2 0.5
C9 A:TN8303 4.9 95.3 1.0
C A:GLY132 4.9 14.7 1.0

Reference:

A.Angeli, M.Ferraroni, A.A.Da'dara, S.Selleri, M.Pinteala, F.Carta, P.J.Skelly, C.T.Supuran. Structural Insights Into Schistosoma Mansoni Carbonic Anhydrase (Smca) Inhibition By Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem. V. 64 10418 2021.
ISSN: ISSN 0022-2623
PubMed: 34232641
DOI: 10.1021/ACS.JMEDCHEM.1C00840
Page generated: Mon Aug 12 00:52:45 2024

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