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Iodine in PDB 7ng1: Crystal Structure of Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea

Enzymatic activity of Crystal Structure of Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea

All present enzymatic activity of Crystal Structure of Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea, PDB code: 7ng1 was solved by M.Ferraroni, A.Angeli, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.67
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 103.279, 103.279, 132.799, 90, 90, 120
R / Rfree (%) 17.8 / 20.5

Other elements in 7ng1:

The structure of Crystal Structure of Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea (pdb code 7ng1). 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 Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea, PDB code: 7ng1:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in 7ng1

Go back to Iodine Binding Sites List in 7ng1
Iodine binding site 1 out of 2 in the Crystal Structure of Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea


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 Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:48.8
occ:0.80
 I A:TN8401 0.0 48.8 0.8
C12 A:TN8401 2.1 42.4 0.8
C11 A:TN8401 3.1 44.0 0.8
C13 A:TN8401 3.1 41.0 0.8
OH A:TYR27 3.3 28.1 1.0
CE1 A:HIS119 3.6 26.0 1.0
CG2 A:THR232 3.8 29.0 1.0
CB A:SER89 3.8 27.8 1.0
CB A:HIS88 4.1 42.7 1.0
O A:HIS88 4.2 31.3 1.0
CZ A:TYR27 4.3 27.6 1.0
ND1 A:HIS119 4.4 24.3 1.0
CE2 A:TYR27 4.4 24.9 1.0
C10 A:TN8401 4.4 47.4 0.8
C14 A:TN8401 4.4 35.8 0.8
NE2 A:HIS119 4.4 24.8 1.0
CD2 A:HIS117 4.4 24.1 1.0
C A:HIS88 4.5 28.9 1.0
CH2 A:TRP25 4.5 30.7 1.0
OG A:SER89 4.7 26.9 1.0
N A:SER89 4.7 27.5 1.0
NE2 A:HIS117 4.8 25.2 1.0
CA A:SER89 4.9 28.6 1.0
C9 A:TN8401 4.9 43.4 0.8
O A:HOH511 4.9 27.2 1.0
CA A:HIS88 5.0 34.3 1.0
CG A:HIS88 5.0 62.7 1.0

Iodine binding site 2 out of 2 in 7ng1

Go back to Iodine Binding Sites List in 7ng1
Iodine binding site 2 out of 2 in the Crystal Structure of Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea


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 Alpha Carbonic Anhydrase From Schistoso Ma Mansoni Bound to 1-(4-Iodophenyl)-3-[2-(4-Sulfamoylphenyl) Ethyl]Selenourea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I401

b:56.3
occ:0.80
 I B:TN8401 0.0 56.3 0.8
C12 B:TN8401 2.1 74.3 0.8
C13 B:TN8401 3.1 64.1 0.8
C11 B:TN8401 3.1 64.5 0.8
OH B:TYR27 3.3 32.4 1.0
CE1 B:HIS119 3.7 26.5 1.0
CB B:SER89 3.8 38.4 1.0
CG2 B:THR232 3.9 28.9 1.0
CB B:HIS88 4.2 50.8 1.0
O B:HIS88 4.2 36.1 1.0
CZ B:TYR27 4.3 30.3 1.0
O B:HOH674 4.3 72.8 1.0
NE2 B:HIS119 4.4 26.7 1.0
C B:HIS88 4.4 37.8 1.0
CE2 B:TYR27 4.4 32.7 1.0
C14 B:TN8401 4.4 66.0 0.8
C10 B:TN8401 4.4 57.4 0.8
ND1 B:HIS119 4.4 27.6 1.0
CD2 B:HIS117 4.4 29.7 1.0
CH2 B:TRP25 4.5 34.1 1.0
OG B:SER89 4.6 38.1 1.0
N B:SER89 4.7 37.6 1.0
NE2 B:HIS117 4.8 30.4 1.0
CA B:SER89 4.9 38.4 1.0
C9 B:TN8401 4.9 61.8 0.8
CA B:HIS88 4.9 44.9 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 01:48:54 2024

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