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Zinc 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:

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-Sulphamoylphenyl)Selenourea (pdb code 7bm4). 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-Sulphamoylphenyl)Selenourea, PDB code: 7bm4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7bm4

Go back to Zinc Binding Sites List in 7bm4
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-Sulphamoylphenyl)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 Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulphamoylphenyl)Selenourea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn404

b:16.9
occ:0.75
 NE2 A:HIS117 1.9 22.4 1.0
N20 A:U3N405 2.0 21.1 0.7
ND1 A:HIS142 2.1 15.9 1.0
NE2 A:HIS119 2.1 18.6 1.0
O18 A:U3N405 2.9 19.2 0.7
CD2 A:HIS117 2.9 22.1 1.0
CE1 A:HIS142 3.0 16.6 1.0
S17 A:U3N405 3.0 19.8 0.7
CE1 A:HIS117 3.0 21.2 1.0
CD2 A:HIS119 3.1 16.3 1.0
CG A:HIS142 3.1 14.6 1.0
CE1 A:HIS119 3.2 21.3 1.0
CB A:HIS142 3.5 15.3 1.0
OE1 A:GLU129 3.7 19.2 1.0
O A:HOH707 3.7 34.2 1.0
OG1 A:THR231 3.9 17.5 1.0
O19 A:U3N405 4.0 18.6 0.7
CG A:HIS117 4.1 20.1 1.0
ND1 A:HIS117 4.1 23.2 1.0
NE2 A:HIS142 4.1 16.6 1.0
C7 A:U3N405 4.2 22.5 0.7
CG A:HIS119 4.2 17.7 1.0
CD2 A:HIS142 4.2 16.7 1.0
ND1 A:HIS119 4.3 20.0 1.0
O A:HOH776 4.7 37.4 1.0
CD A:GLU129 4.7 20.1 1.0
C8 A:U3N405 4.9 23.1 0.7
C6 A:U3N405 4.9 23.4 0.7
CA A:HIS142 5.0 15.0 1.0

Zinc binding site 2 out of 2 in 7bm4

Go back to Zinc Binding Sites List in 7bm4
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-Sulphamoylphenyl)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 Schistosoma Mansoni Bound to 1-(4-Fluorophenyl)-3-(4-Sulphamoylphenyl)Selenourea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn404

b:20.3
occ:0.75
 N20 B:U3N405 2.0 21.2 0.7
NE2 B:HIS117 2.0 27.0 1.0
ND1 B:HIS142 2.0 19.2 1.0
NE2 B:HIS119 2.1 21.5 1.0
O18 B:U3N405 2.9 21.5 0.7
CD2 B:HIS117 3.0 24.6 1.0
CE1 B:HIS142 3.0 18.4 1.0
S17 B:U3N405 3.0 22.1 0.7
CE1 B:HIS117 3.1 25.4 1.0
CD2 B:HIS119 3.1 20.7 1.0
CG B:HIS142 3.1 16.5 1.0
CE1 B:HIS119 3.2 21.7 1.0
CB B:HIS142 3.5 18.9 1.0
OE1 B:GLU129 3.7 22.2 1.0
O B:HOH684 3.7 41.3 1.0
OG1 B:THR231 3.8 20.5 1.0
O19 B:U3N405 4.0 21.8 0.7
CG B:HIS117 4.1 23.9 1.0
NE2 B:HIS142 4.1 18.4 1.0
ND1 B:HIS117 4.2 25.4 1.0
C7 B:U3N405 4.2 26.0 0.7
CD2 B:HIS142 4.2 17.2 1.0
CG B:HIS119 4.3 19.8 1.0
ND1 B:HIS119 4.3 21.1 1.0
O B:HOH740 4.6 45.8 1.0
CD B:GLU129 4.7 22.6 1.0
C8 B:U3N405 4.9 28.6 0.7
C6 B:U3N405 4.9 28.8 0.7
CA B:HIS142 5.0 17.0 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: Tue Oct 29 17:41:29 2024

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