Calcium in PDB 2vrj: Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine

All present enzymatic activity of Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine:
3.2.1.21;

The structure of Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine, PDB code: 2vrj was solved by M.Aguilar, T.M.Gloster, M.I.Garcia-Moreno, C.Ortiz Mellet, G.J.Davies, A.Llebaria, J.Casas, M.Egido-Gabas, J.M.Garcia Fernandez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.55 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	93.696, 94.409, 113.026, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.9

The binding sites of Calcium atom in the Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine (pdb code 2vrj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine, PDB code: 2vrj:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1447 b:48.6 occ:1.00 OD2 A:ASP52 1.9 27.9 1.0 NE2 A:HIS40 2.0 31.8 1.0 O A:HOH2088 2.0 28.2 0.5 CG A:ASP52 2.8 25.7 1.0 CE1 A:HIS40 2.8 25.1 1.0 O A:HOH2063 3.0 63.5 1.0 OD1 A:ASP52 3.0 24.2 1.0 CD2 A:HIS40 3.1 30.3 1.0 O A:HOH2021 3.5 34.0 0.5 O A:HOH2032 3.7 29.1 0.5 O A:HOH2089 3.8 52.3 1.0 ND1 A:HIS40 4.0 28.2 1.0 CG A:HIS40 4.1 26.8 1.0 CB A:ASP52 4.1 24.6 1.0 CE1 A:HIS36 4.5 24.0 1.0 OG1 A:THR50 4.5 24.1 1.0 O A:HOH2083 4.8 38.9 1.0 CG2 A:THR50 5.0 22.2 1.0

Calcium binding site 2 out of 2 in the Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Beta-Glucosidase From Thermotoga Maritima in Complex with N- Octyl-5-Deoxy-6-Oxa-N-(Thio)Carbamoylcalystegine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1447 b:38.1 occ:1.00 O B:HOH2202 1.9 37.8 1.0 O B:HOH2205 2.4 42.6 1.0 O B:ASP278 2.4 26.6 1.0 O B:HOH2204 2.4 50.2 1.0 OE2 B:GLU282 2.5 38.0 1.0 OE1 B:GLU282 2.6 38.0 1.0 CD B:GLU282 2.9 35.4 1.0 C B:ASP278 3.6 27.8 1.0 OG B:SER281 3.6 31.2 0.5 O B:HOH2201 4.4 30.8 1.0 CG B:GLU282 4.5 33.1 1.0 CA B:ASP279 4.5 26.1 1.0 N B:ASP279 4.5 26.3 1.0 CA B:ASP278 4.5 27.2 1.0 O B:HOH2208 4.7 32.3 1.0 CB B:ASP278 4.8 27.5 1.0 CB B:SER281 4.8 29.9 0.5 C B:ASP279 5.0 25.8 1.0

M.Aguilar, T.M.Gloster, M.I.Garcia-Moreno, C.Ortiz Mellet, G.J.Davies, A.Llebaria, J.Casas, M.Egido-Gabas, J.M.Garcia Fernandez. Molecular Basis For Beta-Glucosidase Inhibition By Ring-Modified Calystegine Analogues. Chembiochem V. 9 2612 2008.
ISSN: ISSN 1439-4227
PubMed: 18833549
DOI: 10.1002/CBIC.200800451