Calcium in PDB 8r06: Crystal Structure of Thermoanaerobacterium Xylanolyticum GH116 Beta- Glucosidase with A Covalently Bound Cyclophellitol Aziridine

The structure of Crystal Structure of Thermoanaerobacterium Xylanolyticum GH116 Beta- Glucosidase with A Covalently Bound Cyclophellitol Aziridine, PDB code: 8r06 was solved by W.A.Offen, G.J.Davies, I.Z.Breen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.81 / 1.70
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	53.621, 83.295, 177.48, 90, 90, 90
R / Rfree (%)	15.5 / 18.9

The structure of Crystal Structure of Thermoanaerobacterium Xylanolyticum GH116 Beta- Glucosidase with A Covalently Bound Cyclophellitol Aziridine also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Crystal Structure of Thermoanaerobacterium Xylanolyticum GH116 Beta- Glucosidase with A Covalently Bound Cyclophellitol Aziridine (pdb code 8r06). 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 Crystal Structure of Thermoanaerobacterium Xylanolyticum GH116 Beta- Glucosidase with A Covalently Bound Cyclophellitol Aziridine, PDB code: 8r06:

Calcium binding site 1 out of 1 in the Crystal Structure of Thermoanaerobacterium Xylanolyticum GH116 Beta- Glucosidase with A Covalently Bound Cyclophellitol Aziridine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Thermoanaerobacterium Xylanolyticum GH116 Beta- Glucosidase with A Covalently Bound Cyclophellitol Aziridine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca902 b:24.0 occ:1.00 O A:ILE581 2.3 19.9 1.0 OD1 A:ASP583 2.4 27.8 1.0 OD1 A:ASP579 2.4 25.4 1.0 OD1 A:ASP575 2.4 27.9 1.0 OD1 A:ASP577 2.4 34.3 1.0 O A:HOH1006 2.4 31.3 1.0 CG A:ASP583 3.2 38.5 1.0 CG A:ASP579 3.2 27.1 1.0 CG A:ASP577 3.3 40.7 1.0 CG A:ASP575 3.4 25.5 1.0 C A:ILE581 3.4 23.8 1.0 OD2 A:ASP583 3.5 46.9 1.0 OD2 A:ASP579 3.6 27.4 1.0 OD2 A:ASP577 3.6 48.8 1.0 N A:ILE581 3.9 21.4 1.0 CA A:ASP575 4.0 26.2 1.0 CA A:ILE581 4.1 21.8 1.0 CB A:ASP575 4.1 25.7 1.0 N A:ASP579 4.1 28.4 1.0 C A:PRO582 4.2 22.2 1.0 N A:ASP583 4.2 23.6 1.0 N A:ASP577 4.2 37.4 1.0 CB A:ILE581 4.3 23.1 1.0 OD2 A:ASP575 4.3 30.1 1.0 CB A:ASP583 4.3 32.5 1.0 CB A:ASP579 4.4 26.0 1.0 C A:ASP575 4.4 32.0 1.0 N A:LYS576 4.4 35.9 1.0 O A:PRO582 4.4 22.6 1.0 OG1 A:THR600 4.4 22.4 1.0 CA A:ASP583 4.4 26.0 1.0 N A:PRO582 4.5 22.2 1.0 CB A:ASP577 4.5 35.0 1.0 N A:ASN578 4.5 34.5 1.0 CA A:PRO582 4.6 22.1 1.0 CA A:ASP579 4.6 25.5 1.0 N A:GLY580 4.7 22.9 1.0 CA A:ASP577 4.7 36.3 1.0 C A:ASP577 4.8 33.5 1.0 C A:ASP579 4.8 25.3 1.0

D.Lahav, B.Liu, R.J.B.H.N.Van Den Berg, A.M.C.H.Van Den Nieuwendijk, T.Wennekes, A.T.Ghisaidoobe, I.Breen, M.J.Ferraz, C.-L.Kuo, L.Wu, P.P.Geurink, H.Ovaa, G.A.Van Der Marel, M.Van Der Stelt, R.G.Boot, G.J.Davies, J.M.F.G.Aerts, H.S.Overkleeft. Crystal Structure of Thermoanaerobacterium Xylolyticum GH116 Beta-Glucosidase with A Covalently Bound Cyclophellitol Aziridine Jacs V. 40 14192 2017.
ISSN: ISSN 0002-7863
PubMed: 28937220
DOI: 10.1021/JACS.7B07352