Magnesium in PDB 4pl4: Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor

All present enzymatic activity of Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor:
2.7.11.1;

The structure of Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor, PDB code: 4pl4 was solved by M.Sanches, N.Duffy, M.Talukdar, N.Thevakumaran, D.Chiovitti, R.Al-Awar, J.B.Patterson, F.Sicheri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.60 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	319.110, 62.310, 141.330, 90.00, 99.57, 90.00
R / Rfree (%)	21 / 27.6

The binding sites of Magnesium atom in the Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor (pdb code 4pl4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor, PDB code: 4pl4:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor


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 Murine IRE1 in Complex with OICR464 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1004 b:42.1 occ:1.00 OD2 A:ASP711 1.9 73.5 1.0 O2A A:ADP1002 2.2 47.9 1.0 OD1 A:ASN693 2.4 49.3 1.0 O3B A:ADP1002 2.4 47.3 1.0 O1B A:ADP1002 2.4 79.6 1.0 PB A:ADP1002 2.8 62.9 1.0 CG A:ASP711 2.9 83.5 1.0 O3A A:ADP1002 3.2 86.2 1.0 CG A:ASN693 3.2 48.5 1.0 PA A:ADP1002 3.2 62.9 1.0 CB A:ASP711 3.3 79.7 1.0 ND2 A:ASN693 3.4 57.6 1.0 NZ A:LYS599 3.4 76.9 1.0 OD1 A:ASP711 4.0 95.8 1.0 O5' A:ADP1002 4.2 47.8 1.0 O2B A:ADP1002 4.3 48.2 1.0 O1A A:ADP1002 4.5 68.2 1.0 O A:HIS692 4.6 77.7 1.0 CB A:ASN693 4.7 47.4 1.0 CE A:LYS599 4.7 63.9 1.0 CA A:ASP711 4.8 79.6 1.0 OD2 A:ASP688 4.9 49.0 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1002 b:53.9 occ:1.00 O3B B:ADP1001 2.1 63.9 1.0 OD2 B:ASP711 2.2 99.7 1.0 O B:HIS692 2.9 53.2 1.0 OD1 B:ASN693 3.1 77.6 1.0 O2A B:ADP1001 3.1 62.5 1.0 CG B:ASP711 3.2 84.6 1.0 O5' B:ADP1001 3.4 54.9 1.0 PB B:ADP1001 3.5 69.5 1.0 C8 B:ADP1001 3.5 72.6 1.0 OD1 B:ASP711 3.7 71.3 1.0 PA B:ADP1001 3.8 77.1 1.0 C B:HIS692 3.8 63.5 1.0 O2B B:ADP1001 4.0 45.6 1.0 N7 B:ADP1001 4.1 52.6 1.0 O3A B:ADP1001 4.1 0.8 1.0 C3' B:ADP1001 4.2 62.4 1.0 CG B:ASN693 4.2 75.6 1.0 CA B:ASN693 4.4 61.5 1.0 CB B:ASP711 4.4 71.5 1.0 CB B:HIS692 4.4 66.9 1.0 N B:ASN693 4.5 64.7 1.0 C5' B:ADP1001 4.5 65.2 1.0 N9 B:ADP1001 4.5 58.1 1.0 O1B B:ADP1001 4.6 74.6 1.0 C2' B:ADP1001 4.6 44.2 1.0 CA B:HIS692 4.7 74.3 1.0 C4' B:ADP1001 4.8 65.5 1.0 CD2 B:LEU695 4.8 54.6 1.0 NZ B:LYS599 4.9 89.9 1.0 O4' B:ADP1001 4.9 50.0 1.0 CB B:ASN693 4.9 61.3 1.0 C1' B:ADP1001 5.0 38.4 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1002 b:98.5 occ:1.00 O2A C:ADP1001 1.9 61.3 1.0 O3B C:ADP1001 1.9 74.7 1.0 OD1 C:ASN693 2.2 67.1 1.0 PA C:ADP1001 3.0 70.6 1.0 PB C:ADP1001 3.0 65.2 1.0 O5' C:ADP1001 3.2 58.3 1.0 OD1 C:ASP711 3.3 96.3 1.0 O1B C:ADP1001 3.3 60.7 1.0 CG C:ASN693 3.3 79.8 1.0 OD2 C:ASP711 3.3 0.1 1.0 O3A C:ADP1001 3.4 0.7 1.0 CG C:ASP711 3.5 99.5 1.0 O C:HIS692 3.8 56.8 1.0 C8 C:ADP1001 4.0 61.9 1.0 ND2 C:ASN693 4.1 95.4 1.0 C C:HIS692 4.2 57.0 1.0 O2B C:ADP1001 4.3 50.2 1.0 CA C:ASN693 4.3 58.2 1.0 C5' C:ADP1001 4.3 61.2 1.0 C3' C:ADP1001 4.4 86.1 1.0 O1A C:ADP1001 4.4 78.7 1.0 CB C:ASN693 4.4 65.7 1.0 N C:ASN693 4.4 59.4 1.0 CB C:ASP711 4.6 86.3 1.0 N7 C:ADP1001 4.7 35.0 1.0 CB C:HIS692 4.8 56.1 1.0 C2' C:ADP1001 4.9 71.5 1.0 C4' C:ADP1001 4.9 70.7 1.0 OG C:SER710 4.9 73.0 1.0 N9 C:ADP1001 4.9 61.1 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Murine IRE1 in Complex with OICR464 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1002 b:65.6 occ:1.00 OD2 D:ASP711 2.0 84.6 1.0 O3A D:ADP1001 2.6 30.7 1.0 O1B D:ADP1001 2.6 99.1 1.0 O1A D:ADP1001 2.7 98.9 1.0 CG D:ASP711 3.0 82.7 1.0 PA D:ADP1001 3.0 0.8 1.0 ND2 D:ASN693 3.1 81.2 1.0 PB D:ADP1001 3.3 97.1 1.0 O2A D:ADP1001 3.4 0.4 1.0 O D:HIS692 3.5 61.0 1.0 CA D:ASN693 3.7 79.8 1.0 OD1 D:ASP711 3.7 79.7 1.0 CB D:ASP711 3.8 82.5 1.0 CB D:ASN693 3.8 89.7 1.0 CG D:ASN693 3.9 89.0 1.0 C D:HIS692 4.0 72.4 1.0 N D:ASN693 4.1 78.1 1.0 O3B D:ADP1001 4.2 0.5 1.0 O2B D:ADP1001 4.4 77.1 1.0 O5' D:ADP1001 4.5 37.9 1.0 NZ D:LYS690 4.7 85.8 1.0 CB D:HIS692 4.7 96.8 1.0 CE D:LYS690 4.9 60.4 1.0 NZ D:LYS599 4.9 0.7 1.0 OD1 D:ASN693 5.0 93.3 1.0 CA D:HIS692 5.0 91.4 1.0

M.Sanches, N.M.Duffy, M.Talukdar, N.Thevakumaran, D.Chiovitti, M.D.Canny, K.Lee, I.Kurinov, D.Uehling, R.Al-Awar, G.Poda, M.Prakesch, B.Wilson, V.Tam, C.Schweitzer, A.Toro, J.L.Lucas, D.Vuga, L.Lehmann, D.Durocher, Q.Zeng, J.B.Patterson, F.Sicheri. Structure and Mechanism of Action of the Hydroxy-Aryl-Aldehyde Class of IRE1 Endoribonuclease Inhibitors. Nat Commun V. 5 4202 2014.
ISSN: ESSN 2041-1723
PubMed: 25164867
DOI: 10.1038/NCOMMS5202