Fluorine 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:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 2 in 7nex

Go back to Fluorine Binding Sites List in 7nex
Fluorine 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 Fluorine with other atoms in the F 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:F404

b:66.9
occ:0.80
 F19 A:8JS404 0.0 66.9 0.8
C18 A:8JS404 1.4 69.1 0.8
C17 A:8JS404 2.3 68.2 0.8
C20 A:8JS404 2.4 68.3 0.8
CB A:SER155 3.5 39.2 1.0
C16 A:8JS404 3.6 69.8 0.8
C21 A:8JS404 3.6 62.8 0.8
CA A:SER155 3.8 38.3 1.0
N A:SER155 3.9 35.8 1.0
C15 A:8JS404 4.1 64.1 0.8
O A:HOH618 4.1 42.6 1.0
C A:PRO154 4.3 34.7 1.0
CB A:PRO154 4.4 37.5 1.0
CG1 A:ILE158 4.6 41.6 0.5
O A:PRO154 4.7 33.3 1.0
OG A:SER155 4.8 44.5 1.0

Fluorine binding site 2 out of 2 in 7nex

Go back to Fluorine Binding Sites List in 7nex
Fluorine 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 Fluorine with other atoms in the F 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:F403

b:78.0
occ:0.80
 F19 B:8JS403 0.0 78.0 0.8
C18 B:8JS403 1.4 86.8 0.8
C17 B:8JS403 2.3 86.3 0.8
C20 B:8JS403 2.4 84.7 0.8
C16 B:8JS403 3.6 81.3 0.8
C21 B:8JS403 3.6 78.4 0.8
CB B:SER155 4.0 39.3 1.0
CA B:SER155 4.0 38.4 1.0
C15 B:8JS403 4.1 77.8 0.8
N B:SER155 4.1 38.8 1.0
CB B:PRO154 4.4 42.5 1.0
C B:PRO154 4.6 42.6 1.0
O B:HOH611 4.6 46.1 1.0
O B:PRO154 4.9 37.2 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: Fri Aug 2 10:04:17 2024

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