Zinc in PDB 7o2s: Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni

Enzymatic activity of Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni

All present enzymatic activity of Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni, PDB code: 7o2s was solved by M.Ferraroni, A.Angeli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.28
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 77.814, 77.814, 138.248, 90, 90, 90
R / Rfree (%) 20.5 / 25.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni (pdb code 7o2s). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni, PDB code: 7o2s:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in 7o2s

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Zinc binding site 1 out of 6 in the Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni


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 A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn402

b:60.9
occ:1.00
 NE2 A:HIS117 1.9 62.2 1.0
NE2 A:HIS119 2.0 57.5 1.0
ND1 A:HIS142 2.0 58.7 1.0
O A:HOH501 2.2 68.1 1.0
O A:HOH513 2.6 64.3 1.0
CE1 A:HIS142 2.8 48.7 1.0
CD2 A:HIS117 2.8 57.7 1.0
CE1 A:HIS119 2.9 62.1 1.0
CE1 A:HIS117 3.0 56.1 1.0
CD2 A:HIS119 3.1 58.2 1.0
CG A:HIS142 3.2 50.0 1.0
OE1 A:GLU129 3.7 58.8 1.0
CB A:HIS142 3.7 52.9 1.0
OG1 A:THR231 3.7 56.7 1.0
O A:HOH508 3.8 61.6 1.0
NE2 A:HIS142 4.0 53.3 1.0
CG A:HIS117 4.0 54.3 1.0
ND1 A:HIS117 4.1 54.6 1.0
ND1 A:HIS119 4.1 52.6 1.0
CD2 A:HIS142 4.2 52.2 1.0
CG A:HIS119 4.2 54.0 1.0
CD A:GLU129 4.7 61.1 1.0
O A:HOH527 5.0 62.9 1.0

Zinc binding site 2 out of 6 in 7o2s

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Zinc binding site 2 out of 6 in the Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni


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 A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn403

b:85.8
occ:1.00
 O A:HOH536 2.1 80.0 1.0
OE1 A:GLU39 2.3 89.2 1.0
CE1 A:HIS38 2.3 74.9 1.0
O A:HOH514 2.6 80.8 1.0
NE2 A:HIS38 3.2 78.0 1.0
ND1 A:HIS38 3.3 72.7 1.0
CD A:GLU39 3.5 81.6 1.0
OE2 A:GLU39 4.1 90.5 1.0
CD2 A:HIS38 4.4 78.5 1.0
CG A:HIS38 4.5 74.3 1.0
CG A:GLU39 4.6 80.0 1.0
CB A:GLU39 4.9 67.2 1.0

Zinc binding site 3 out of 6 in 7o2s

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Zinc binding site 3 out of 6 in the Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn404

b:80.6
occ:0.50
 OE2 A:GLU175 2.0 103.1 1.0
CD A:GLU175 2.7 102.6 1.0
OE1 A:GLU175 2.7 110.0 1.0
OE1 A:GLU253 3.2 105.9 1.0
OE2 A:GLU253 3.2 105.4 1.0
CD A:GLU253 3.6 103.9 1.0
CG A:GLU175 4.2 98.6 1.0
O A:HOH511 4.4 59.2 1.0
NH1 A:ARG252 4.6 56.5 1.0
O A:GLU175 4.7 94.8 1.0
CG A:GLU253 5.0 88.7 1.0

Zinc binding site 4 out of 6 in 7o2s

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Zinc binding site 4 out of 6 in the Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn405

b:69.8
occ:1.00
 OD1 A:ASP58 2.0 72.3 1.0
O A:HOH526 2.3 55.8 1.0
O A:HOH530 2.5 53.4 1.0
CG A:ASP58 2.7 56.3 1.0
OD2 A:ASP58 2.9 68.2 1.0
CG2 A:THR57 4.1 54.9 1.0
CB A:ASP58 4.1 57.5 1.0
CA A:ASP58 4.5 56.5 1.0
N A:ASP58 4.7 50.4 1.0
CB A:THR57 4.7 56.9 1.0

Zinc binding site 5 out of 6 in 7o2s

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Zinc binding site 5 out of 6 in the Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn406

b:103.5
occ:0.60
 NE2 A:HIS88 2.1 103.7 1.0
ZN A:ZN407 2.7 103.6 0.6
CE1 A:HIS88 3.0 93.2 1.0
CD2 A:HIS88 3.1 91.3 1.0
ND1 A:HIS88 4.2 92.3 1.0
O A:ASN86 4.2 79.3 1.0
CG A:HIS88 4.2 94.2 1.0
O A:HOH529 4.6 70.6 1.0

Zinc binding site 6 out of 6 in 7o2s

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Zinc binding site 6 out of 6 in the Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Crystal Structure of A Tetrameric Form of Carbonic Anhydrase From Schistosoma Mansoni within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn407

b:103.6
occ:0.60
 CE1 A:HIS88 2.5 93.2 1.0
ZN A:ZN406 2.7 103.5 0.6
NE2 A:HIS88 2.8 103.7 1.0
ND1 A:HIS88 3.7 92.3 1.0
NE1 A:TRP25 3.8 70.2 1.0
CD2 A:HIS88 4.1 91.3 1.0
CE2 A:TRP25 4.2 58.5 1.0
CD1 A:TRP25 4.5 63.8 1.0
CZ2 A:TRP25 4.5 58.0 1.0
CG A:HIS88 4.6 94.2 1.0
N A:GLU24 4.8 100.7 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 08:10:11 2024

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