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Chlorine in PDB 4u6r: Crystal Structure of Human IRE1 Cytoplasmic Domains in Complex with A Sulfonamide Inhibitor.

Enzymatic activity of Crystal Structure of Human IRE1 Cytoplasmic Domains in Complex with A Sulfonamide Inhibitor.

All present enzymatic activity of Crystal Structure of Human IRE1 Cytoplasmic Domains in Complex with A Sulfonamide Inhibitor.:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human IRE1 Cytoplasmic Domains in Complex with A Sulfonamide Inhibitor., PDB code: 4u6r was solved by C.Mohr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.47 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.847, 86.433, 91.818, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 24.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human IRE1 Cytoplasmic Domains in Complex with A Sulfonamide Inhibitor. (pdb code 4u6r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human IRE1 Cytoplasmic Domains in Complex with A Sulfonamide Inhibitor., PDB code: 4u6r:

Chlorine binding site 1 out of 1 in 4u6r

Go back to Chlorine Binding Sites List in 4u6r
Chlorine binding site 1 out of 1 in the Crystal Structure of Human IRE1 Cytoplasmic Domains in Complex with A Sulfonamide Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human IRE1 Cytoplasmic Domains in Complex with A Sulfonamide Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:63.4
occ:1.00
 CL1 A:3E41001 0.0 63.4 1.0
C28 A:3E41001 1.7 53.2 1.0
C29 A:3E41001 2.6 52.6 1.0
C27 A:3E41001 2.7 52.6 1.0
O3 A:3E41001 3.2 51.1 1.0
S1 A:3E41001 3.3 51.1 1.0
OE2 A:GLU612 3.4 80.0 1.0
N1 A:3E41001 3.6 41.7 1.0
C30 A:3E41001 3.8 52.1 1.0
C32 A:3E41001 3.9 52.1 1.0
CB A:GLU612 4.1 82.1 1.0
CD A:GLU612 4.3 83.9 1.0
C31 A:3E41001 4.4 52.3 1.0
C7 A:3E41001 4.5 32.2 1.0
CG2 A:ILE640 4.6 45.0 1.0
O2 A:3E41001 4.6 47.1 1.0
CB A:ALA609 4.7 77.7 1.0
C1 A:3E41001 4.8 36.5 1.0
O A:ALA609 4.8 72.5 1.0
CG A:GLU612 4.9 82.6 1.0
CG1 A:ILE640 4.9 47.1 1.0

Reference:

P.E.Harrington, K.Biswas, D.Malwitz, A.S.Tasker, C.Mohr, K.L.Andrews, K.Dellamaggiore, R.Kendall, H.Beckmann, P.Jaeckel, S.Materna-Reichelt, J.R.Allen, J.R.Lipford. Unfolded Protein Response in Cancer: IRE1 Alpha Inhibition By Selective Kinase Ligands Does Not Impair Tumor Cell Viability Acs Med.Chem.Lett. 2014.
ISSN: ISSN 1948-5875
DOI: 10.1021/ML500315B
Page generated: Sat Dec 12 11:14:31 2020

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