Caesium in PDB 5hgi: Crystal Structure of Apo Human IRE1 Alpha

All present enzymatic activity of Crystal Structure of Apo Human IRE1 Alpha:
2.7.11.1;

The structure of Crystal Structure of Apo Human IRE1 Alpha, PDB code: 5hgi was solved by H.C.Feldman, M.Tong, L.Wang, R.Meza-Acevedo, T.A.Gobillot, J.M.Gliedt, S.B.Hari, A.K.Mitra, B.J.Backes, F.R.Papa, M.A.Seeliger, D.J.Maly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.34 / 2.58
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	68.039, 169.196, 104.138, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24.8

The structure of Crystal Structure of Apo Human IRE1 Alpha also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Caesium atom in the Crystal Structure of Apo Human IRE1 Alpha (pdb code 5hgi). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 5 binding sites of Caesium where determined in the Crystal Structure of Apo Human IRE1 Alpha, PDB code: 5hgi:
Jump to Caesium binding site number: 1; 2; 3; 4; 5;

Caesium binding site 1 out of 5 in the Crystal Structure of Apo Human IRE1 Alpha


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of Crystal Structure of Apo Human IRE1 Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cs1000 b:85.7 occ:0.82 O A:VAL625 2.9 67.3 1.0 O A:ASP620 3.0 93.0 1.0 O A:HIS622 3.1 61.0 1.0 CB A:ARG627 3.9 79.5 1.0 C A:HIS622 3.9 69.4 1.0 CA A:PRO623 3.9 62.0 1.0 O A:PRO623 4.0 61.3 1.0 N A:ARG627 4.0 71.2 1.0 CA A:ARG627 4.1 74.5 1.0 C A:PRO623 4.1 61.1 1.0 C A:VAL625 4.1 66.4 1.0 C A:ASP620 4.2 88.1 1.0 N A:PRO623 4.3 68.0 1.0 C A:ILE626 4.4 71.5 1.0 O A:GLU621 4.4 79.2 1.0 NZ A:LYS706 4.5 75.5 1.0 C A:GLU621 4.6 76.8 1.0 OE1 A:GLU643 4.6 85.2 1.0 CG A:ARG627 4.7 85.8 1.0 N A:VAL625 4.8 62.6 1.0 O A:ILE626 4.8 72.0 1.0 N A:HIS622 4.9 69.2 1.0 CA A:ILE626 4.9 67.4 1.0 CA A:ASP620 5.0 84.5 1.0 CD A:ARG627 5.0 90.7 1.0 N A:ASN624 5.0 58.2 1.0

Caesium binding site 2 out of 5 in the Crystal Structure of Apo Human IRE1 Alpha


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of Crystal Structure of Apo Human IRE1 Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cs1001 b:73.5 occ:0.37 HO2 A:GOL1006 2.3 0.5 1.0 H32 A:GOL1006 2.6 0.7 1.0 O A:SER769 3.0 66.2 1.0 O3 A:GOL1006 3.0 89.2 1.0 O2 A:GOL1006 3.1 0.6 1.0 C3 A:GOL1006 3.1 95.6 1.0 C2 A:GOL1006 3.6 0.5 1.0 HO3 A:GOL1006 3.7 1.0 1.0 O A:GLU770 3.7 68.9 1.0 O1 A:GOL1006 3.8 0.1 1.0 N A:SER772 4.0 70.6 1.0 C A:GLU770 4.0 68.6 1.0 C1 A:GOL1006 4.1 0.1 1.0 N A:GLY771 4.1 63.8 1.0 H11 A:GOL1006 4.1 0.8 1.0 H31 A:GOL1006 4.2 0.7 1.0 C A:SER769 4.2 70.7 1.0 C A:GLY771 4.2 64.4 1.0 CB A:SER772 4.3 79.2 1.0 CA A:GLY771 4.3 62.8 1.0 H2 A:GOL1006 4.6 0.4 1.0 HO1 A:GOL1006 4.6 0.3 1.0 CA A:SER772 4.6 74.6 1.0 CA A:GLU770 4.8 66.3 1.0 CB A:SER769 4.8 58.0 1.0 O A:GLY771 4.8 61.8 1.0 OG A:SER769 4.9 55.9 1.0 CB A:GLU770 4.9 66.5 1.0 N A:GLU770 5.0 67.1 1.0

Caesium binding site 3 out of 5 in the Crystal Structure of Apo Human IRE1 Alpha


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 3 of Crystal Structure of Apo Human IRE1 Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cs1002 b:0.3 occ:1.00 O A:HIS680 3.6 72.0 1.0 O A:HOH1110 3.8 70.5 1.0 CL A:CL1012 4.0 92.8 0.9 OH A:TYR753 4.0 91.0 1.0 OD1 A:ASN683 4.2 86.0 1.0 CZ A:TYR753 4.2 84.8 1.0 C A:HIS680 4.6 65.3 1.0 CG A:ASN683 4.6 84.1 1.0 CE1 A:TYR753 4.6 80.3 1.0 CE2 A:TYR753 4.7 82.6 1.0 ND2 A:ASN683 4.8 87.7 1.0 CA A:SER681 4.8 64.3 1.0 O A:SER681 4.9 63.5 1.0

Caesium binding site 4 out of 5 in the Crystal Structure of Apo Human IRE1 Alpha


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 4 of Crystal Structure of Apo Human IRE1 Alpha within 5.0Å range:

Caesium binding site 5 out of 5 in the Crystal Structure of Apo Human IRE1 Alpha


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 5 of Crystal Structure of Apo Human IRE1 Alpha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cs1004 b:0.1 occ:1.00 HS2 A:BME1010 2.5 0.4 1.0 H21 A:BME1010 2.5 0.7 1.0 H22 A:BME1010 2.9 0.7 1.0 C2 A:BME1010 3.0 0.8 1.0 S2 A:BME1010 3.4 0.8 1.0 HS2 A:BME1011 3.4 0.6 1.0 S2 A:BME1011 3.6 0.5 1.0 HO1 A:BME1010 4.3 0.8 1.0 C1 A:BME1010 4.5 0.5 1.0 OD1 A:ASP802 4.6 82.5 1.0 CB A:GLU801 4.7 71.0 1.0 O1 A:BME1010 4.8 0.8 1.0 OE1 A:GLU801 4.9 0.5 1.0

H.C.Feldman, M.Tong, L.Wang, R.Meza-Acevedo, T.A.Gobillot, I.Lebedev, M.J.Gliedt, S.B.Hari, A.K.Mitra, B.J.Backes, F.R.Papa, M.A.Seeliger, D.J.Maly. Structural and Functional Analysis of the Allosteric Inhibition of IRE1 Alpha with Atp-Competitive Ligands. Acs Chem.Biol. V. 11 2195 2016.
ISSN: ESSN 1554-8937
PubMed: 27227314
DOI: 10.1021/ACSCHEMBIO.5B00940