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Zinc 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:

Iodine (I) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7ng1

Go back to Zinc Binding Sites List in 7ng1
Zinc 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 Zinc with other atoms in the Zn 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:Zn402

b:25.4
occ:1.00
 NE2 A:HIS117 2.0 25.2 1.0
N1 A:TN8401 2.0 21.9 0.8
ND1 A:HIS142 2.1 20.2 1.0
NE2 A:HIS119 2.1 24.8 1.0
O1 A:TN8401 2.9 23.0 0.8
CD2 A:HIS117 2.9 24.1 1.0
CE1 A:HIS142 3.0 21.8 1.0
S A:TN8401 3.0 24.0 0.8
CE1 A:HIS117 3.1 25.6 1.0
CD2 A:HIS119 3.1 22.9 1.0
CE1 A:HIS119 3.2 26.0 1.0
CG A:HIS142 3.2 21.5 1.0
CB A:HIS142 3.5 19.2 1.0
OE1 A:GLU129 3.7 23.7 1.0
OG1 A:THR231 3.9 22.9 1.0
O A:TN8401 4.1 22.6 0.8
CG A:HIS117 4.1 24.8 1.0
ND1 A:HIS117 4.1 25.4 1.0
NE2 A:HIS142 4.2 22.4 1.0
C6 A:TN8401 4.2 25.1 0.8
ND1 A:HIS119 4.2 24.3 1.0
CG A:HIS119 4.2 23.0 1.0
CD2 A:HIS142 4.3 19.5 1.0
C13 A:TN8401 4.5 41.0 0.8
CD A:GLU129 4.8 26.2 1.0
C5 A:TN8401 4.8 23.0 0.8
C7 A:TN8401 4.9 25.3 0.8
CA A:HIS142 5.0 20.2 1.0

Zinc binding site 2 out of 2 in 7ng1

Go back to Zinc Binding Sites List in 7ng1
Zinc 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 Zinc with other atoms in the Zn 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:Zn402

b:28.5
occ:1.00
 N1 B:TN8401 1.9 23.6 0.8
ND1 B:HIS142 2.0 24.7 1.0
NE2 B:HIS117 2.0 30.4 1.0
NE2 B:HIS119 2.1 26.7 1.0
CE1 B:HIS142 2.9 22.9 1.0
O1 B:TN8401 3.0 24.2 0.8
CD2 B:HIS117 3.0 29.7 1.0
S B:TN8401 3.0 26.3 0.8
CE1 B:HIS117 3.0 29.6 1.0
CD2 B:HIS119 3.1 26.9 1.0
CG B:HIS142 3.1 23.9 1.0
CE1 B:HIS119 3.2 26.5 1.0
CB B:HIS142 3.5 24.3 1.0
OE1 B:GLU129 3.7 28.0 1.0
OG1 B:THR231 3.9 26.2 1.0
O B:TN8401 4.0 24.7 0.8
NE2 B:HIS142 4.1 24.6 1.0
ND1 B:HIS117 4.1 28.7 1.0
CG B:HIS117 4.1 30.0 1.0
CD2 B:HIS142 4.2 23.8 1.0
C6 B:TN8401 4.2 26.8 0.8
CG B:HIS119 4.3 24.6 1.0
ND1 B:HIS119 4.3 27.6 1.0
C11 B:TN8401 4.4 64.5 0.8
CD B:GLU129 4.7 29.7 1.0
C5 B:TN8401 4.9 29.2 0.8
CA B:HIS142 5.0 23.8 1.0
C7 B:TN8401 5.0 27.1 0.8

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: Wed Oct 30 07:47:48 2024

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