Magnesium in PDB 3lj0: IRE1 Complexed with Adp and Quercetin

All present enzymatic activity of IRE1 Complexed with Adp and Quercetin:
2.7.11.1;

The structure of IRE1 Complexed with Adp and Quercetin, PDB code: 3lj0 was solved by K.P.K.Lee, F.Sicheri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.51 / 3.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	131.020, 131.020, 175.820, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 22.4

The structure of IRE1 Complexed with Adp and Quercetin also contains other interesting chemical elements:

Strontium

(Sr)

2 atoms

The binding sites of Magnesium atom in the IRE1 Complexed with Adp and Quercetin (pdb code 3lj0). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the IRE1 Complexed with Adp and Quercetin, PDB code: 3lj0:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the IRE1 Complexed with Adp and Quercetin


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of IRE1 Complexed with Adp and Quercetin within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg2102 b:35.0 occ:1.00 O1A A:ADP2101 2.1 51.4 1.0 OD2 A:ASP828 2.2 67.1 1.0 OD1 A:ASN802 2.3 39.7 1.0 O3B A:ADP2101 2.4 51.4 1.0 CG A:ASN802 3.3 39.7 1.0 CG A:ASP828 3.4 67.1 1.0 PA A:ADP2101 3.4 51.4 1.0 PB A:ADP2101 3.5 51.4 1.0 O3A A:ADP2101 3.8 51.4 1.0 ND2 A:ASN802 3.8 39.7 1.0 O2B A:ADP2101 4.0 51.4 1.0 CB A:ASP828 4.1 67.1 1.0 C5' A:ADP2101 4.1 51.4 1.0 O5' A:ADP2101 4.3 51.4 1.0 OD1 A:ASP828 4.4 67.1 1.0 O A:GLN801 4.5 55.6 1.0 O2A A:ADP2101 4.6 51.4 1.0 CB A:ASN802 4.6 39.7 1.0 SR A:SR2103 4.7 82.7 1.0 C A:GLN801 4.8 55.6 1.0 O1B A:ADP2101 4.8 51.4 1.0 CA A:ASN802 4.9 49.1 1.0 CB A:GLN801 4.9 73.9 1.0 N A:ASN802 5.0 49.1 1.0

Magnesium binding site 2 out of 2 in the IRE1 Complexed with Adp and Quercetin


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of IRE1 Complexed with Adp and Quercetin within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg2102 b:26.6 occ:1.00 O1A B:ADP2101 2.1 54.7 1.0 OD2 B:ASP828 2.1 79.6 1.0 OD1 B:ASN802 2.2 62.7 1.0 O3B B:ADP2101 2.8 54.7 1.0 CG B:ASN802 3.3 62.7 1.0 CG B:ASP828 3.3 79.6 1.0 PA B:ADP2101 3.5 54.7 1.0 ND2 B:ASN802 3.7 62.7 1.0 O2B B:ADP2101 3.7 54.7 1.0 PB B:ADP2101 3.7 54.7 1.0 O3A B:ADP2101 4.0 54.7 1.0 CB B:ASP828 4.0 79.6 1.0 OD1 B:ASP828 4.3 79.6 1.0 C5' B:ADP2101 4.3 54.7 1.0 O5' B:ADP2101 4.4 54.7 1.0 O B:GLN801 4.5 49.4 1.0 O2A B:ADP2101 4.6 54.7 1.0 CB B:ASN802 4.6 62.7 1.0 C B:GLN801 4.8 49.4 1.0 SR B:SR2103 4.9 93.9 1.0 CA B:ASN802 4.9 46.5 1.0 OD2 B:ASP797 4.9 86.3 1.0 CB B:GLN801 4.9 83.2 1.0 N B:ASN802 5.0 46.5 1.0

R.L.Wiseman, Y.Zhang, K.P.Lee, H.P.Harding, C.M.Haynes, J.Price, F.Sicheri, D.Ron. Flavonol Activation Defines An Unanticipated Ligand-Binding Site in the Kinase-Rnase Domain of IRE1. Mol.Cell V. 38 291 2010.
ISSN: ISSN 1097-2765
PubMed: 20417606
DOI: 10.1016/J.MOLCEL.2010.04.001