Zinc 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:

Iodine (I) 2 atoms

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 7o48

Go back to Zinc Binding Sites List in 7o48
Zinc 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 Zinc with other atoms in the Zn 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:Zn402

b:27.7
occ:0.70
 NE2 A:HIS117 1.9 27.4 0.5
N2 A:TKE404 2.1 31.8 0.7
ND1 A:HIS142 2.2 18.9 1.0
NE2 A:HIS119 2.3 26.2 1.0
CD2 A:HIS117 2.6 22.2 0.5
O1 A:TKE404 2.7 29.3 0.7
S1 A:TKE404 2.9 30.9 0.7
CE1 A:HIS117 3.1 26.3 0.5
CE1 A:HIS142 3.1 18.4 1.0
CG A:HIS142 3.2 20.6 1.0
CD2 A:HIS119 3.2 22.6 1.0
CE1 A:HIS119 3.3 25.9 1.0
CB A:HIS142 3.5 19.4 1.0
OE2 A:GLU129 3.7 22.4 1.0
CG A:HIS117 3.8 25.9 0.5
OG1 A:THR231 3.8 20.0 1.0
CB A:HIS117 3.9 24.5 0.5
O A:TKE404 4.0 26.9 0.7
ND1 A:HIS117 4.0 25.4 0.5
C12 A:TKE404 4.0 34.8 0.7
NE2 A:HIS142 4.3 20.5 1.0
CD2 A:HIS142 4.3 17.0 1.0
CG A:HIS117 4.3 26.7 0.5
CG A:HIS119 4.4 22.6 1.0
ND1 A:HIS119 4.4 23.6 1.0
ND1 A:HIS117 4.4 26.9 0.5
C13 A:TKE404 4.7 32.9 0.7
C11 A:TKE404 4.8 36.6 0.7
CD A:GLU129 4.8 24.0 1.0
O A:HOH636 4.9 40.8 1.0
CA A:HIS142 4.9 20.6 1.0

Zinc binding site 2 out of 2 in 7o48

Go back to Zinc Binding Sites List in 7o48
Zinc 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 Zinc with other atoms in the Zn 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:Zn403

b:32.2
occ:0.70
 NE2 B:HIS117 1.9 32.2 0.5
N2 B:TKE404 1.9 36.8 0.7
ND1 B:HIS142 2.1 19.8 1.0
NE2 B:HIS119 2.4 31.2 1.0
CD2 B:HIS117 2.6 26.0 0.5
O B:TKE404 2.8 39.7 0.7
S1 B:TKE404 2.9 35.7 0.7
CE1 B:HIS117 3.0 31.3 0.5
CE1 B:HIS142 3.1 20.7 1.0
CG B:HIS142 3.2 20.2 1.0
CD2 B:HIS119 3.3 25.9 1.0
CE1 B:HIS119 3.4 27.7 1.0
CB B:HIS142 3.5 20.4 1.0
OE2 B:GLU129 3.7 25.6 1.0
OG1 B:THR231 3.7 23.3 1.0
CB B:HIS117 3.8 26.6 0.5
O1 B:TKE404 3.8 27.6 0.7
CG B:HIS117 3.8 29.4 0.5
ND1 B:HIS117 4.0 28.1 0.5
C12 B:TKE404 4.1 33.9 0.7
CG B:HIS117 4.2 26.6 0.5
NE2 B:HIS142 4.3 22.4 1.0
CD2 B:HIS142 4.3 21.3 1.0
ND1 B:HIS117 4.4 26.6 0.5
ND1 B:HIS119 4.4 24.4 1.0
CG B:HIS119 4.5 22.6 1.0
O B:HOH586 4.7 48.4 1.0
CD B:GLU129 4.8 24.1 1.0
C13 B:TKE404 4.8 39.6 0.7
C11 B:TKE404 4.9 35.5 0.7
CA B:HIS142 4.9 21.4 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: Wed Oct 30 08:11:56 2024

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