Calcium in PDB 2wc4: Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine

All present enzymatic activity of Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine:
3.2.1.21;

The structure of Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine, PDB code: 2wc4 was solved by M.Aguilar, T.M.Gloster, J.P.Turkenburg, M.I.Garcia-Moreno, C.Ortiz Mellet, G.J.Davies, J.M.Garcia Fernandez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	137.36 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	89.872, 73.287, 137.979, 90.00, 94.17, 90.00
R / Rfree (%)	16.7 / 21.3

The binding sites of Calcium atom in the Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine (pdb code 2wc4). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine, PDB code: 2wc4:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca1449 b:37.9 occ:1.00 OE2 C:GLU329 2.3 25.2 1.0 O C:HOH2123 2.3 37.2 1.0 O C:HOH2279 2.4 10.4 0.5 O C:HOH2272 2.6 36.6 1.0 O C:HOH2365 2.7 42.1 1.0 O C:HOH2363 2.9 27.2 0.5 CD C:GLU329 3.5 24.1 1.0 CG C:GLU329 4.1 18.5 1.0 OE1 C:GLU227 4.4 19.2 1.0 OE1 C:GLU329 4.4 20.9 1.0 O C:HOH2281 4.5 40.4 1.0 O C:HOH2274 4.6 19.4 0.5 OE2 C:GLU227 4.6 19.4 1.0 O C:HOH2364 4.6 32.5 1.0 CD C:GLU227 4.9 18.5 1.0

Calcium binding site 2 out of 2 in the Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Family 1 Beta-Glucosidase From Thermotoga Maritima in Complex with 3-Imino-2-Thia-(+)- Castanospermine within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca1451 b:49.5 occ:1.00 OE2 D:GLU329 2.2 27.3 1.0 O D:HOH2243 2.4 12.3 0.5 O D:HOH2245 2.8 36.5 1.0 O D:HOH2319 3.3 15.9 0.5 CD D:GLU329 3.4 26.9 1.0 CG D:GLU329 4.0 21.2 1.0 OE1 D:GLU329 4.4 23.8 1.0 O D:HOH2239 4.5 42.2 1.0 OE1 D:GLU227 4.5 22.7 1.0 O D:HOH2320 4.5 33.0 1.0 OE2 D:GLU227 4.8 20.4 1.0 CG1 D:VAL327 5.0 18.0 1.0

M.Aguilar-Moncayo, T.M.Gloster, J.P.Turkenburg, M.I.Garcia-Moreno, C.Ortiz Mellet, G.J.Davies, J.M.Garcia Fernandez. Glycosidase Inhibition By Ring-Modified Castanospermine Analogues: Tackling Enzyme Selectivity By Inhibitor Tailoring. Org.Biomol.Chem. V. 7 2738 2009.
ISSN: ISSN 1477-0520
PubMed: 19532990
DOI: 10.1039/B906968B