Arsenic in PDB 3wab: Carboxypeptidase B in Complex with DD2

All present enzymatic activity of Carboxypeptidase B in Complex with DD2:
3.4.17.2;

The structure of Carboxypeptidase B in Complex with DD2, PDB code: 3wab was solved by N.Yoshimoto, T.Itoh, Y.Inaba, K.Yamamoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.15
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.314, 79.314, 100.342, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 27.8

The structure of Carboxypeptidase B in Complex with DD2 also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Arsenic atom in the Carboxypeptidase B in Complex with DD2 (pdb code 3wab). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total only one binding site of Arsenic was determined in the Carboxypeptidase B in Complex with DD2, PDB code: 3wab:

Arsenic binding site 1 out of 1 in the Carboxypeptidase B in Complex with DD2


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Carboxypeptidase B in Complex with DD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:As405 b:22.7 occ:1.00 AS A:CAC405 0.0 22.7 1.0 O2 A:CAC405 1.7 24.3 1.0 O1 A:CAC405 1.9 31.8 1.0 C2 A:CAC405 2.0 17.9 1.0 C1 A:CAC405 2.0 17.6 1.0 ZN A:ZN404 3.3 18.3 1.0 OE2 A:GLU270 3.8 9.9 1.0 O A:TYR198 3.9 11.0 1.0 CZ A:PHE279 4.2 12.8 1.0 N A:TYR198 4.3 12.2 1.0 OH A:TYR248 4.6 16.0 1.0 CE1 A:PHE279 4.6 8.9 1.0 S9 A:DDW403 4.6 11.3 1.0 O A:SER197 4.6 34.4 1.0 C A:TYR198 4.7 20.9 1.0 CD A:GLU270 4.8 16.3 1.0 CE1 A:TYR198 4.8 15.3 1.0 CD1 A:TYR198 4.9 35.2 1.0 C A:SER197 4.9 11.4 1.0 OE1 A:GLU270 5.0 14.9 1.0

N.Yoshimoto, T.Itoh, Y.Inaba, H.Ishii, K.Yamamoto. Structural Basis For Inhibition of Carboxypeptidase B By Selenium-Containing Inhibitor: Selenium Coordinates to Zinc in Enzyme J.Med.Chem. 2013.
ISSN: ISSN 0022-2623
PubMed: 24010887
DOI: 10.1021/JM400816V