Zinc 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:

Calcium

(Ca)

1 atom

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was determined in the Structure of AACEL9A in Complex with Cellobiose-Like Isofagomine, PDB code: 3rx8:

Zinc 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 Zinc with other atoms in the Zn 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:Zn539 b:29.4 occ:1.00 NE2 A:HIS142 2.1 23.2 1.0 ND1 A:HIS122 2.1 27.2 1.0 SG A:CYS121 2.3 35.8 1.0 SG A:CYS104 2.3 27.5 1.0 CE1 A:HIS142 2.9 23.0 1.0 CE1 A:HIS122 3.1 25.6 1.0 CG A:HIS122 3.2 26.1 1.0 CD2 A:HIS142 3.2 23.9 1.0 CB A:CYS104 3.2 24.4 1.0 CA A:CYS104 3.5 25.0 1.0 CB A:HIS122 3.5 24.0 1.0 CB A:CYS121 3.5 32.0 1.0 O A:CYS121 3.5 29.9 1.0 C A:CYS121 3.7 30.7 1.0 N A:HIS122 4.1 25.5 1.0 ND1 A:HIS142 4.1 24.4 1.0 N A:GLY105 4.1 28.1 1.0 CA A:CYS121 4.2 31.4 1.0 CG A:HIS142 4.2 23.6 1.0 NE2 A:HIS122 4.3 25.4 1.0 CD2 A:HIS122 4.3 25.9 1.0 C A:CYS104 4.3 29.5 1.0 CA A:HIS122 4.4 25.1 1.0 N A:CYS104 4.6 26.1 1.0 O A:LEU103 4.9 29.9 1.0 N A:CYS121 4.9 32.9 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