Chlorine in PDB 6urc: Crystal Structure of IRE1A in Complex with Compound 18

All present enzymatic activity of Crystal Structure of IRE1A in Complex with Compound 18:
2.7.11.1;

The structure of Crystal Structure of IRE1A in Complex with Compound 18, PDB code: 6urc was solved by H.H.Wallweber, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.10 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.120, 84.660, 175.510, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 27.4

The binding sites of Chlorine atom in the Crystal Structure of IRE1A in Complex with Compound 18 (pdb code 6urc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of IRE1A in Complex with Compound 18, PDB code: 6urc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of IRE1A in Complex with Compound 18


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 IRE1A in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:44.0 occ:1.00 CL43 A:QFV1001 0.0 44.0 1.0 C42 A:QFV1001 1.7 18.6 1.0 C41 A:QFV1001 2.7 18.9 1.0 C37 A:QFV1001 2.7 16.1 1.0 O35 A:QFV1001 3.0 19.4 1.0 OE1 A:GLU612 3.0 27.1 1.0 S34 A:QFV1001 3.2 22.7 1.0 CD A:GLU612 3.2 27.6 1.0 N33 A:QFV1001 3.4 13.0 1.0 OE2 A:GLU612 3.4 30.4 1.0 CB A:GLU612 3.7 22.2 1.0 C40 A:QFV1001 4.0 15.8 1.0 C38 A:QFV1001 4.0 12.1 1.0 CD1 A:ILE640 4.1 19.1 1.0 CG A:GLU612 4.1 28.3 1.0 O A:HOH1262 4.1 35.6 1.0 C39 A:QFV1001 4.5 12.7 1.0 NZ A:LYS599 4.5 35.4 1.0 O36 A:QFV1001 4.6 19.5 1.0 C32 A:QFV1001 4.6 16.3 1.0 C31 A:QFV1001 5.0 15.3 1.0 O A:ALA609 5.0 19.9 1.0 O A:HOH1186 5.0 34.9 1.0 CD A:LYS599 5.0 22.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of IRE1A in Complex with Compound 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of IRE1A in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:43.9 occ:1.00 CL43 B:QFV1001 0.0 43.9 1.0 C42 B:QFV1001 1.7 22.3 1.0 C41 B:QFV1001 2.7 20.1 1.0 C37 B:QFV1001 2.7 20.8 1.0 O35 B:QFV1001 3.0 19.5 1.0 S34 B:QFV1001 3.2 22.8 1.0 N33 B:QFV1001 3.3 15.8 1.0 OE1 B:GLU612 3.4 34.3 1.0 CD B:GLU612 3.4 34.5 1.0 OE2 B:GLU612 3.5 36.7 1.0 CB B:GLU612 3.7 27.1 1.0 CD1 B:ILE640 3.8 20.6 1.0 C40 B:QFV1001 4.0 21.3 1.0 C38 B:QFV1001 4.0 19.3 1.0 CG B:GLU612 4.2 31.9 1.0 O B:HOH1238 4.3 32.2 1.0 C39 B:QFV1001 4.5 21.2 1.0 O36 B:QFV1001 4.6 20.5 1.0 C32 B:QFV1001 4.6 13.7 1.0 NZ B:LYS599 4.6 37.0 1.0 CD B:LYS599 4.9 25.1 1.0 C31 B:QFV1001 5.0 11.3 1.0

J.M.Harnoss, A.Le Thomas, A.Shemorry, S.A.Marsters, D.A.Lawrence, M.Lu, Y.A.Chen, J.Qing, K.Totpal, D.Kan, E.Segal, M.Merchant, M.Reichelt, H.Ackerly Wallweber, W.Wang, K.Clark, S.Kaufman, M.H.Beresini, S.T.Laing, W.Sandoval, M.Lorenzo, J.Wu, J.Ly, T.De Bruyn, A.Heidersbach, B.Haley, A.Gogineni, R.M.Weimer, D.Lee, M.G.Braun, J.Rudolph, M.J.Vanwyngarden, D.W.Sherbenou, P.Gomez-Bougie, M.Amiot, D.Acosta-Alvear, P.Walter, A.Ashkenazi. Disruption of IRE1 Alpha Through Its Kinase Domain Attenuates Multiple Myeloma. Proc. Natl. Acad. Sci. V. 116 16420 2019U.S.A..
ISSN: ESSN 1091-6490
PubMed: 31371506
DOI: 10.1073/PNAS.1906999116