Calcium in PDB 2w66: BTGH84 in Complex with HQ602

All present enzymatic activity of BTGH84 in Complex with HQ602:
3.2.1.52;

The structure of BTGH84 in Complex with HQ602, PDB code: 2w66 was solved by Y.He, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	95.35 / 2.27
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.199, 93.465, 99.010, 104.16, 94.01, 103.02
R / Rfree (%)	18.8 / 23.6

The binding sites of Calcium atom in the BTGH84 in Complex with HQ602 (pdb code 2w66). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the BTGH84 in Complex with HQ602, PDB code: 2w66:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the BTGH84 in Complex with HQ602


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of BTGH84 in Complex with HQ602 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1717 b:27.0 occ:1.00 OE1 A:GLU61 2.3 10.9 1.0 OD1 A:ASP64 2.6 15.7 1.0 O A:GLU32 2.7 16.7 1.0 OD2 A:ASP64 2.8 11.8 1.0 O A:HOH2023 3.0 15.8 1.0 CG A:ASP64 3.1 13.6 1.0 CD A:GLU61 3.4 12.1 1.0 CB A:GLU61 3.8 11.3 1.0 C A:GLU32 3.8 17.1 1.0 CG A:GLU61 4.0 11.7 1.0 OE2 A:GLU97 4.2 18.4 1.0 CA A:ALA33 4.2 15.3 1.0 N A:GLU61 4.3 11.2 1.0 N A:ALA33 4.5 16.2 1.0 OE2 A:GLU61 4.5 11.0 1.0 CB A:ASP64 4.6 13.3 1.0 CA A:GLU61 4.6 11.6 1.0 O A:HOH2009 4.7 29.4 1.0 C A:ALA33 4.8 14.7 1.0 N A:ASN34 4.8 14.2 1.0 CA A:GLU32 4.9 18.0 1.0 CB A:GLU32 4.9 18.4 1.0 CD A:GLU97 5.0 16.2 1.0

Calcium binding site 2 out of 2 in the BTGH84 in Complex with HQ602


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of BTGH84 in Complex with HQ602 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1719 b:25.6 occ:1.00 OE1 B:GLU61 2.3 10.4 1.0 O B:GLU32 2.4 17.9 1.0 OD1 B:ASP64 2.5 16.9 1.0 OD2 B:ASP64 2.6 14.7 1.0 CG B:ASP64 2.9 14.6 1.0 CD B:GLU61 3.4 11.0 1.0 C B:GLU32 3.5 17.7 1.0 CB B:GLU61 3.9 11.3 1.0 CG B:GLU61 4.0 10.9 1.0 CA B:ALA33 4.2 15.0 1.0 N B:ALA33 4.3 16.6 1.0 N B:GLU61 4.3 11.2 1.0 CB B:GLU32 4.4 18.8 1.0 CB B:ASP64 4.4 13.8 1.0 OE2 B:GLU61 4.5 9.8 1.0 CA B:GLU32 4.5 18.2 1.0 OE2 B:GLU97 4.5 19.8 1.0 C B:ALA33 4.7 14.7 1.0 CA B:GLU61 4.8 11.8 1.0 N B:ASN34 4.9 14.3 1.0

F.Marcelo, Y.He, S.A.Yuzwa, L.Nieto, J.Jimenez-Barbero, M.Sollogoub, D.J.Vocadlo, G.J.Davies, Y.Bleriot. Molecular Basis For Inhibition of GH84 Glycoside Hydrolases By Substituted Azepanes: Conformational Flexibility Enables Probing of Substrate Distortion. J.Am.Chem.Soc. V. 131 5390 2009.
ISSN: ISSN 0002-7863
PubMed: 19331390
DOI: 10.1021/JA809776R