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Arsenic in PDB 3fju: Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1

Enzymatic activity of Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1

All present enzymatic activity of Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1:
3.4.17.1;

Protein crystallography data

The structure of Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1, PDB code: 3fju was solved by L.Sanglas, F.X.Aviles, R.Huber, F.X.Gomis-Ruth, J.L.Arolas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.37 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.470, 78.700, 84.500, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / 20

Other elements in 3fju:

The structure of Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1 also contains other interesting chemical elements:

Zinc (Zn) 10 atoms
Sodium (Na) 1 atom

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1 (pdb code 3fju). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1, PDB code: 3fju:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in 3fju

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Arsenic binding site 1 out of 4 in the Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As511

b:19.6
occ:0.95
 AS A:CAC511 0.0 19.6 0.9
O1 A:CAC511 1.7 16.6 0.9
O2 A:CAC511 1.8 19.5 0.9
C2 A:CAC511 2.0 18.2 0.9
C1 A:CAC511 2.0 18.5 0.9
ZN A:ZN506 3.2 14.6 0.9
ZN A:ZN507 3.3 15.6 0.9
O A:HOH1014 3.7 29.3 1.0
O A:HOH525 3.7 18.7 0.9
O2 A:CAC512 3.8 14.9 0.9
NE2 A:HIS31 4.2 17.3 1.0
O1 A:CAC512 4.3 15.8 0.9
CE1 A:HIS31 4.4 17.4 1.0
O A:ACT517 4.6 14.5 0.9
AS A:CAC512 4.8 18.3 0.9

Arsenic binding site 2 out of 4 in 3fju

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Arsenic binding site 2 out of 4 in the Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As512

b:18.3
occ:0.95
 AS A:CAC512 0.0 18.3 0.9
O1 A:CAC512 1.7 15.8 0.9
O2 A:CAC512 1.7 14.9 0.9
C1 A:CAC512 2.0 15.9 0.9
C2 A:CAC512 2.0 16.3 0.9
ZN A:ZN506 3.2 14.6 0.9
ZN A:ZN507 3.3 15.6 0.9
O A:HOH525 3.9 18.7 0.9
O A:ACT517 3.9 14.5 0.9
O A:HOH937 4.1 22.0 1.0
OXT A:ACT517 4.3 15.5 0.9
C A:ACT517 4.3 15.2 0.9
O2 A:CAC511 4.4 19.5 0.9
O1 A:CAC511 4.4 16.6 0.9
NE2 A:HIS31 4.7 17.3 1.0
AS A:CAC511 4.8 19.6 0.9
CD2 A:HIS31 5.0 15.8 1.0

Arsenic binding site 3 out of 4 in 3fju

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Arsenic binding site 3 out of 4 in the Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As513

b:17.8
occ:1.00
 AS A:CAC513 0.0 17.8 1.0
O2 A:CAC513 1.7 22.8 1.0
O1 A:CAC513 1.7 20.9 1.0
C1 A:CAC513 2.0 18.0 1.0
C2 A:CAC513 2.0 16.4 1.0
ZN A:ZN502 3.3 14.2 1.0
ZN A:ZN503 3.4 17.5 1.0
O A:ACT518 3.9 16.7 1.0
O A:HOH719 4.0 18.1 1.0
O A:HOH718 4.0 19.9 1.0
CE1 A:HIS303 4.4 6.8 1.0
CE1 A:HIS307 4.4 12.2 1.0
ND1 A:HIS303 4.5 8.2 1.0
NE2 A:HIS307 4.6 13.3 1.0
C A:ACT518 4.6 17.4 1.0
OXT A:ACT518 4.7 19.8 1.0
O A:HOH688 4.7 8.7 1.0
O A:HOH716 4.7 15.3 1.0

Arsenic binding site 4 out of 4 in 3fju

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Arsenic binding site 4 out of 4 in the Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Ascaris Suum Carboxypeptidase Inhibitor in Complex with Human Carboxypeptidase A1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As514

b:15.0
occ:1.00
 AS A:CAC514 0.0 15.0 1.0
O1 A:CAC514 1.7 11.4 1.0
O2 A:CAC514 1.8 15.3 1.0
C1 A:CAC514 1.9 13.9 1.0
C2 A:CAC514 2.0 13.3 1.0
ZN A:ZN505 3.3 10.2 1.0
ZN A:ZN509 3.4 26.4 0.8
OE1 A:GLU16 3.5 9.8 1.0
O A:HOH920 3.8 21.4 1.0
O A:HOH726 3.9 19.3 1.0
OE2 A:GLU16 4.1 8.5 1.0
CD A:GLU16 4.2 9.5 1.0
OD1 A:ASP20 4.3 9.3 1.0
O A:HOH773 4.4 25.4 1.0
O A:HOH768 4.5 10.8 1.0
O A:HOH1006 4.9 28.7 1.0

Reference:

L.Sanglas, F.X.Aviles, R.Huber, F.X.Gomis-Ruth, J.L.Arolas. Mammalian Metallopeptidase Inhibition at the Defense Barrier of Ascaris Parasite Proc.Natl.Acad.Sci.Usa V. 106 1743 2009.
ISSN: ISSN 0027-8424
PubMed: 19179285
DOI: 10.1073/PNAS.0812623106
Page generated: Sun Jul 6 23:21:45 2025

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