Magnesium in PDB 3ldl: Crystal Structure of Human GRP78 (70KDA Heat Shock Protein 5 / Bip) Atpase Domain in Complex with Atp

The structure of Crystal Structure of Human GRP78 (70KDA Heat Shock Protein 5 / Bip) Atpase Domain in Complex with Atp, PDB code: 3ldl was solved by P.Dokurno, A.E.Surgenor, T.Shaw, A.T.Macias, A.J.Massey, D.S.Williamson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.985, 74.326, 90.260, 90.00, 98.81, 90.00
R / Rfree (%)	19.4 / 27.9

The binding sites of Magnesium atom in the Crystal Structure of Human GRP78 (70KDA Heat Shock Protein 5 / Bip) Atpase Domain in Complex with Atp (pdb code 3ldl). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Human GRP78 (70KDA Heat Shock Protein 5 / Bip) Atpase Domain in Complex with Atp, PDB code: 3ldl:

Magnesium binding site 1 out of 1 in the Crystal Structure of Human GRP78 (70KDA Heat Shock Protein 5 / Bip) Atpase Domain in Complex with Atp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human GRP78 (70KDA Heat Shock Protein 5 / Bip) Atpase Domain in Complex with Atp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1 b:46.3 occ:1.00 O B:HOH409 2.0 24.9 1.0 O1B B:ATP501 2.1 28.0 1.0 O B:HOH428 2.3 23.7 1.0 O B:HOH447 2.4 26.8 1.0 O B:HOH607 2.4 35.7 1.0 PB B:ATP501 3.2 28.9 1.0 O3B B:ATP501 3.2 30.2 1.0 O2A B:ATP501 3.7 28.2 1.0 O B:HOH582 3.9 13.1 1.0 OD2 B:ASP224 4.0 33.3 1.0 OD2 B:ASP34 4.0 26.4 1.0 O B:HOH482 4.1 19.1 1.0 O3G B:ATP501 4.2 34.3 1.0 OD1 B:ASP224 4.2 29.5 1.0 O3A B:ATP501 4.2 28.7 1.0 OD1 B:ASP34 4.3 30.3 1.0 O B:HOH554 4.3 14.3 1.0 O2B B:ATP501 4.4 27.1 1.0 PG B:ATP501 4.4 31.3 1.0 CG B:ASP224 4.5 27.2 1.0 PA B:ATP501 4.5 27.2 1.0 OE1 B:GLU201 4.6 25.9 1.0 CG B:ASP34 4.6 26.6 1.0 O1G B:ATP501 4.9 30.8 1.0 CA B:GLY36 4.9 21.9 1.0

A.T.Macias, D.S.Williamson, N.Allen, J.Borgognoni, A.Clay, Z.Daniels, P.Dokurno, M.J.Drysdale, G.L.Francis, C.J.Graham, R.Howes, N.Matassova, J.B.Murray, R.Parsons, T.Shaw, A.E.Surgenor, L.Terry, Y.Wang, M.Wood, A.J.Massey. Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (GRP78) Atpase: Insights Into Isoform Selectivity. J.Med.Chem. V. 54 4034 2011.
ISSN: ISSN 0022-2623
PubMed: 21526763
DOI: 10.1021/JM101625X