Calcium in PDB 3rx8: Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine

All present enzymatic activity of Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine:
3.2.1.4;

The structure of Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine, PDB code: 3rx8 was solved by S.Morera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.26 / 2.56
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.410, 129.340, 49.390, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 23.4

The structure of Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine (pdb code 3rx8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine, PDB code: 3rx8:

Calcium binding site 1 out of 1 in the Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca538 b:26.0 occ:1.00 OD2 A:ASP302 2.1 48.2 1.0 O A:ALA344 2.3 26.2 1.0 OE2 A:GLU308 2.4 41.8 1.0 OD1 A:ASP307 2.4 26.8 1.0 O A:GLU304 2.4 23.8 1.0 OD2 A:ASP307 2.5 27.0 1.0 OE1 A:GLU308 2.5 34.1 1.0 CD A:GLU308 2.8 46.3 1.0 CG A:ASP307 2.8 24.0 1.0 CG A:ASP302 3.0 47.4 1.0 OD1 A:ASP302 3.3 50.2 1.0 C A:ALA344 3.5 26.0 1.0 C A:GLU304 3.6 24.6 1.0 CB A:ASP307 4.3 18.1 1.0 CG A:GLU308 4.3 25.5 1.0 N A:ASP345 4.4 23.2 1.0 CA A:ASP345 4.4 23.2 1.0 CB A:ASP302 4.4 31.1 1.0 CA A:ALA344 4.4 21.8 1.0 CA A:LEU305 4.5 21.2 1.0 N A:LEU305 4.5 21.8 1.0 CB A:GLU304 4.5 18.9 1.0 CA A:GLU304 4.6 18.5 1.0 OD2 A:ASP345 4.6 49.9 1.0 N A:GLU308 4.7 17.6 1.0 CG A:GLU304 4.7 27.4 1.0 CD2 A:LEU305 4.9 27.5 1.0 CB A:ALA344 4.9 22.0 1.0 N A:GLU304 5.0 19.9 1.0 N A:VAL346 5.0 21.7 1.0

S.Morera, A.Vigouroux, K.A.Stubbs. Fortuitious Binding of Inhibitors-Derived Isofagomine For Inverting GH9 Beta-Glycosidases Org.Biomol.Chem. V. 9 5945 2011.
ISSN: ISSN 1477-0520
PubMed: 21785782
DOI: 10.1039/C1OB05766A