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Fluorine in PDB 7bm4: Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulphamoylphenyl)Selenourea

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

All present enzymatic activity of Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulphamoylphenyl)Selenourea:
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-Sulphamoylphenyl)Selenourea, PDB code: 7bm4 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 / 1.60
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 102.896, 102.896, 132.225, 90, 90, 120
R / Rfree (%) 16.6 / 19.4

Other elements in 7bm4:

The structure of Crystal Structure of Alpha Carbonic Anhydrase From Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulphamoylphenyl)Selenourea 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-Sulphamoylphenyl)Selenourea (pdb code 7bm4). 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-Sulphamoylphenyl)Selenourea, PDB code: 7bm4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7bm4

Go back to Fluorine Binding Sites List in 7bm4
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-Sulphamoylphenyl)Selenourea


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-Sulphamoylphenyl)Selenourea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F405

b:53.7
occ:0.70
 F16 A:U3N405 0.0 53.7 0.7
C13 A:U3N405 1.4 55.0 0.7
C14 A:U3N405 2.4 50.2 0.7
C12 A:U3N405 2.4 59.5 0.7
O A:HOH824 3.1 63.3 1.0
CD1 A:ILE158 3.4 41.5 1.0
C15 A:U3N405 3.6 48.9 0.7
C11 A:U3N405 3.6 58.5 0.7
CA A:SER155 3.8 27.1 1.0
N A:SER155 3.8 25.3 1.0
CB A:SER155 3.9 27.3 1.0
C10 A:U3N405 4.1 48.0 0.7
CB A:PRO154 4.2 25.1 1.0
C A:PRO154 4.2 24.3 1.0
O A:HOH716 4.3 34.1 1.0
O A:PRO154 4.5 22.7 1.0
CG1 A:ILE158 4.8 34.4 1.0
CA A:PRO154 4.9 25.0 1.0

Fluorine binding site 2 out of 2 in 7bm4

Go back to Fluorine Binding Sites List in 7bm4
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-Sulphamoylphenyl)Selenourea


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-Sulphamoylphenyl)Selenourea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F405

b:60.5
occ:0.70
 F16 B:U3N405 0.0 60.5 0.7
C13 B:U3N405 1.4 64.4 0.7
C12 B:U3N405 2.4 67.2 0.7
C14 B:U3N405 2.4 63.2 0.7
O B:HOH791 3.2 52.5 1.0
CD1 B:ILE158 3.5 44.4 1.0
C11 B:U3N405 3.6 66.0 0.7
C15 B:U3N405 3.6 59.7 0.7
CB B:SER155 3.9 35.3 1.0
CA B:SER155 4.0 28.2 1.0
N B:SER155 4.0 27.8 1.0
C10 B:U3N405 4.1 60.5 0.7
CB B:PRO154 4.2 28.8 1.0
O B:HOH713 4.3 41.2 1.0
C B:PRO154 4.4 27.7 1.0
O B:PRO154 4.8 28.4 1.0
CG1 B:ILE158 4.9 38.9 1.0
CA B:PRO154 5.0 27.6 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 06:02:01 2024

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