Zinc in PDB 7nex: Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea

Enzymatic activity of Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea

All present enzymatic activity of Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea, PDB code: 7nex 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 / 1.81
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 103.8, 103.8, 133.03, 90, 90, 120
R / Rfree (%) 19.5 / 22.8

Other elements in 7nex:

The structure of Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea (pdb code 7nex). 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 Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea, PDB code: 7nex:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7nex

Go back to Zinc Binding Sites List in 7nex
Zinc binding site 1 out of 2 in the Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea


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 Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn402

b:34.1
occ:0.80
 NE2 A:HIS117 1.8 31.4 0.5
N10 A:8JS404 2.0 37.5 0.8
ND1 A:HIS142 2.3 26.6 1.0
NE2 A:HIS119 2.3 30.6 1.0
CD2 A:HIS117 2.6 25.8 0.5
O9 A:8JS404 2.7 36.5 0.8
CE1 A:HIS117 2.9 30.3 0.5
S8 A:8JS404 2.9 37.3 0.8
CE1 A:HIS142 3.2 24.8 1.0
CD2 A:HIS119 3.2 28.2 1.0
CG A:HIS142 3.3 26.4 1.0
CE1 A:HIS119 3.4 34.7 1.0
CB A:HIS142 3.5 25.4 1.0
OE2 A:GLU129 3.7 29.6 1.0
OG1 A:THR231 3.8 25.5 1.0
CG A:HIS117 3.8 29.1 0.5
CB A:HIS117 3.9 32.8 0.5
O11 A:8JS404 3.9 31.5 0.8
ND1 A:HIS117 3.9 28.9 0.5
CG A:HIS117 4.1 35.9 0.5
C7 A:8JS404 4.2 38.7 0.8
CD2 A:HIS117 4.3 34.2 0.5
NE2 A:HIS142 4.3 28.2 1.0
CD2 A:HIS142 4.4 23.9 1.0
CG A:HIS119 4.4 26.8 1.0
ND1 A:HIS119 4.4 29.8 1.0
ND1 A:HIS117 4.8 33.9 0.5
C6 A:8JS404 4.8 39.6 0.8
CD A:GLU129 4.8 30.4 1.0
C12 A:8JS404 5.0 40.1 0.8
CA A:HIS142 5.0 26.2 1.0

Zinc binding site 2 out of 2 in 7nex

Go back to Zinc Binding Sites List in 7nex
Zinc binding site 2 out of 2 in the Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea


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 Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulfamoylph Enyl)Thiourea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn402

b:40.1
occ:0.80
 N10 B:8JS403 1.9 42.8 0.8
NE2 B:HIS117 1.9 33.7 0.5
ND1 B:HIS142 2.2 26.0 1.0
NE2 B:HIS119 2.3 35.1 1.0
CD2 B:HIS117 2.7 28.5 0.5
O9 B:8JS403 2.8 44.4 0.8
S8 B:8JS403 2.9 42.8 0.8
CE1 B:HIS117 3.1 34.3 0.5
CE1 B:HIS142 3.1 26.4 1.0
CD2 B:HIS119 3.2 32.1 1.0
CG B:HIS142 3.2 26.4 1.0
CE1 B:HIS119 3.4 32.1 1.0
CB B:HIS142 3.5 27.0 1.0
OE2 B:GLU129 3.7 32.3 1.0
OG1 B:THR231 3.8 29.6 1.0
O11 B:8JS403 3.8 35.4 0.8
CB B:HIS117 3.9 32.1 0.5
CG B:HIS117 3.9 30.9 0.5
ND1 B:HIS117 4.1 31.7 0.5
C7 B:8JS403 4.1 39.4 0.8
CG B:HIS117 4.2 34.1 0.5
NE2 B:HIS142 4.3 29.4 1.0
CD2 B:HIS142 4.3 24.8 1.0
CG B:HIS119 4.4 28.3 1.0
ND1 B:HIS119 4.4 30.2 1.0
ND1 B:HIS117 4.5 35.4 0.5
C6 B:8JS403 4.8 46.4 0.8
CD2 B:HIS117 4.8 36.0 0.5
CD B:GLU129 4.8 31.4 1.0
C12 B:8JS403 4.9 41.8 0.8
CA B:HIS142 5.0 29.3 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 07:44:55 2024

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