Calcium in PDB 5oht: A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq

All present enzymatic activity of A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq:
3.2.1.199;

The structure of A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq, PDB code: 5oht was solved by Y.Jin, S.J.Williams, E.Goddard-Borger, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.62 / 1.87
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	68.473, 86.269, 86.810, 100.76, 113.77, 97.14
R / Rfree (%)	16.6 / 20.2

The binding sites of Calcium atom in the A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq (pdb code 5oht). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq, PDB code: 5oht:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca701 b:26.7 occ:1.00 O A:GLY154 2.4 27.5 1.0 OE1 A:GLN153 2.4 28.1 1.0 O A:HOH979 2.4 26.9 1.0 OD1 A:ASP481 2.4 28.0 1.0 O A:ASP472 2.4 26.4 1.0 O A:HOH928 2.5 26.6 1.0 OD2 A:ASP481 2.6 30.1 1.0 CG A:ASP481 2.9 32.8 1.0 CD A:GLN153 3.6 30.8 1.0 C A:GLY154 3.6 29.8 1.0 C A:ASP472 3.6 28.9 1.0 NE2 A:GLN153 4.2 27.0 1.0 O A:HOH913 4.4 24.9 1.0 CA A:GLN473 4.4 28.8 1.0 CA A:VAL155 4.4 28.0 1.0 CD A:ARG157 4.4 29.1 1.0 N A:GLN473 4.4 27.1 1.0 CB A:ASP481 4.4 30.1 1.0 N A:VAL155 4.4 27.0 1.0 CB A:ASP472 4.5 29.1 1.0 N A:GLY154 4.6 28.8 1.0 OD1 A:ASN474 4.7 27.8 1.0 CA A:GLY154 4.7 27.1 1.0 CA A:ASP472 4.7 27.7 1.0 N A:ASN474 4.7 29.6 1.0 C A:GLN473 4.7 29.1 1.0 C A:GLN153 4.7 26.9 1.0 CG A:GLN153 4.7 28.5 1.0 CB A:GLN153 4.8 29.3 1.0 CG A:ARG157 4.8 26.3 1.0 OG1 A:THR509 4.8 25.8 1.0 O A:HOH866 4.9 28.7 1.0 O A:GLN153 4.9 29.1 1.0 O A:HOH842 4.9 40.5 1.0

Calcium binding site 2 out of 2 in the A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of A GH31 Family Sulfoquinovosidase From E. Coli in Complex with Aza- Sugar Inhibitor Ifgsq within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca701 b:34.9 occ:1.00 O B:HOH962 2.3 44.2 1.0 OD1 B:ASP481 2.3 32.0 1.0 OE1 B:GLN153 2.4 36.3 1.0 O B:GLY154 2.4 38.4 1.0 O B:ASP472 2.4 35.4 1.0 O B:HOH879 2.5 37.8 1.0 OD2 B:ASP481 2.6 41.7 1.0 CG B:ASP481 2.9 40.9 1.0 CD B:GLN153 3.6 33.4 1.0 C B:ASP472 3.6 34.4 1.0 C B:GLY154 3.6 47.0 1.0 NE2 B:GLN153 4.2 31.9 1.0 CA B:GLN473 4.4 37.8 1.0 CB B:ASP481 4.4 35.2 1.0 CA B:VAL155 4.4 36.7 1.0 CD B:ARG157 4.4 41.6 1.0 N B:GLN473 4.4 37.1 1.0 N B:VAL155 4.4 36.5 1.0 O B:HOH910 4.5 31.1 1.0 CB B:ASP472 4.5 39.6 1.0 N B:GLY154 4.6 39.1 1.0 CA B:ASP472 4.6 39.7 1.0 OD1 B:ASN474 4.7 35.9 1.0 CA B:GLY154 4.7 38.5 1.0 CG B:GLN153 4.7 31.9 1.0 N B:ASN474 4.7 40.1 1.0 C B:GLN473 4.7 39.9 1.0 CB B:GLN153 4.7 34.2 1.0 C B:GLN153 4.7 36.0 1.0 CG B:ARG157 4.8 34.8 1.0 OG1 B:THR509 4.8 34.6 1.0 O B:HOH837 4.9 40.1 1.0 O B:HOH807 4.9 52.9 1.0 O B:GLN153 4.9 34.7 1.0

P.Abayakoon, Y.Jin, J.P.Lingford, M.Petricevic, A.John, E.Ryan, J.Wai-Ying Mui, D.E.V.Pires, D.B.Ascher, G.J.Davies, E.D.Goddard-Borger, S.J.Williams. Structural and Biochemical Insights Into the Function and Evolution of Sulfoquinovosidases. Acs Cent Sci V. 4 1266 2018.
ISSN: ESSN 2374-7943
PubMed: 30276262
DOI: 10.1021/ACSCENTSCI.8B00453