Calcium in PDB 5ost: Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole

Enzymatic activity of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole

All present enzymatic activity of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole:
3.2.1.45;

Protein crystallography data

The structure of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole, PDB code: 5ost was solved by G.J.Davies, W.A.Offen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	88.97 / 2.10
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	177.617, 54.090, 83.559, 90.00, 90.00, 90.00
*R / R_free (%)*	20 / 25.1

Other elements in 5ost:

The structure of Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole (pdb code 5ost). 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 Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole, PDB code: 5ost:

Calcium binding site 1 out of 1 in 5ost

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Calcium Binding Sites List in 5ost

Calcium binding site 1 out of 1 in the Beta-Glucosidase From Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole

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 Thermoanaerobacterium Xylolyticum GH116 in Complex with Gluco-1H-Imidazole within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Ca901 b:37.9 occ:1.00	OD1	A:ASP583	2.3	23.3	0.5
	O	A:ILE581	2.3	33.0	1.0
	OD1	A:ASP577	2.3	54.2	1.0
	OD1	A:ASP575	2.4	34.5	1.0
	OD1	A:ASP579	2.4	34.7	1.0
	CG	A:ASP583	3.0	28.4	0.5
	CG	A:ASP579	3.2	37.6	1.0
	OD2	A:ASP583	3.3	30.1	0.5
	OD2	A:ASP579	3.4	32.3	1.0
	CG	A:ASP577	3.5	55.5	1.0
	C	A:ILE581	3.5	32.8	1.0
	CG	A:ASP575	3.5	34.5	1.0
	N	A:ASP583	3.9	32.0	1.0
	OD2	A:ASP577	4.0	60.9	1.0
	CA	A:ASP575	4.0	37.8	1.0
	C	A:PRO582	4.1	31.4	1.0
	N	A:ILE581	4.1	34.5	1.0
	CB	A:ASP575	4.2	34.2	1.0
	CB	A:ASP583	4.2	31.3	1.0
	CA	A:ILE581	4.2	34.5	1.0
	CA	A:ASP583	4.3	30.2	1.0
	CB	A:ILE581	4.3	34.5	1.0
	O	A:PRO582	4.3	34.6	1.0
	N	A:ASP577	4.3	50.6	1.0
	OG1	A:THR600	4.4	33.2	1.0
	CB	A:ASP579	4.4	35.3	1.0
	N	A:ASP579	4.4	39.6	1.0
	OD2	A:ASP575	4.4	34.5	1.0
	N	A:LYS576	4.4	46.5	1.0
	C	A:ASP575	4.5	43.1	1.0
	N	A:PRO582	4.5	33.6	1.0
	CA	A:PRO582	4.6	32.8	1.0
	CB	A:ASP577	4.7	49.8	1.0
	N	A:ASN578	4.8	42.5	1.0
	CA	A:ASP579	4.8	37.0	1.0
	CA	A:ASP577	4.9	47.6	1.0
	C	A:ASP577	5.0	42.4	1.0

Reference:

S.P.Schroder, L.Wu, M.Artola, T.Hansen, W.A.Offen, M.J.Ferraz, K.Y.Li, J.M.F.G.Aerts, G.A.Van Der Marel, J.D.C.Codee, G.J.Davies, H.S.Overkleeft. Gluco-1 H-Imidazole: A New Class of Azole-Type Beta-Glucosidase Inhibitor. J. Am. Chem. Soc. V. 140 5045 2018.
ISSN: ESSN 1520-5126
PubMed: 29601200
DOI: 10.1021/JACS.8B02399

Page generated: Wed Jul 9 09:21:07 2025

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