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Iodine in PDB 7o48: Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide, PDB code: 7o48 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) 30.00 / 2.00
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 103.53, 103.53, 133.11, 90, 90, 120
R / Rfree (%) 16.8 / 21.2

Other elements in 7o48:

The structure of Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide (pdb code 7o48). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide, PDB code: 7o48:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in 7o48

Go back to Iodine Binding Sites List in 7o48
Iodine binding site 1 out of 2 in the Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:203.6
occ:0.00
 I A:TKE404 0.0 203.6 0.0
C4 A:TKE404 2.1 148.0 0.0
O A:HOH659 3.0 35.4 1.0
C5 A:TKE404 3.0 137.8 0.0
C3 A:TKE404 3.0 125.3 0.0
O A:HOH638 4.2 37.7 1.0
C6 A:TKE404 4.3 125.6 0.0
C2 A:TKE404 4.3 112.1 0.0
C1 A:TKE404 4.9 109.9 0.0
CG A:PRO154 5.0 31.1 1.0
CG2 A:ILE114 5.0 34.2 1.0

Iodine binding site 2 out of 2 in 7o48

Go back to Iodine Binding Sites List in 7o48
Iodine binding site 2 out of 2 in the Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Carbonic Anhydrase From Schistosoma Mansoni with 4-(2-(3-(4-Iodophenyl)Thioureido)Ethyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I404

b:256.7
occ:0.00
 I B:TKE404 0.0 256.7 0.0
C4 B:TKE404 2.1 158.4 0.0
C5 B:TKE404 3.0 140.1 0.0
C3 B:TKE404 3.0 141.0 0.0
O B:HOH649 3.5 38.5 1.0
CG B:PRO154 4.1 38.1 1.0
CB B:PRO154 4.3 37.6 1.0
C2 B:TKE404 4.3 126.3 0.0
C6 B:TKE404 4.3 130.8 0.0
O B:HOH646 4.5 51.2 1.0
CD B:PRO154 4.6 35.5 1.0
CD B:ARG96 4.7 36.6 1.0
C1 B:TKE404 4.9 121.5 0.0
NH1 B:ARG96 5.0 33.5 1.0
O B:HOH592 5.0 43.0 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 01:51:10 2024

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