Bromine in PDB 5ttz: Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate

The structure of Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate, PDB code: 5ttz was solved by R.L.Lieberman, D.J.E.Huard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.74 / 2.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.237, 84.420, 95.473, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 28.6

The structure of Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate (pdb code 5ttz). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate, PDB code: 5ttz:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:0.5 occ:0.00 BR1 A:7KY401 0.0 0.5 0.0 CAW A:7KY401 1.9 82.0 0.0 CAV A:7KY401 2.8 82.4 0.0 CAX A:7KY401 2.8 82.4 0.0 NZ A:LYS114 3.4 37.1 1.0 CAU A:7KY401 4.1 83.4 0.0 CAY A:7KY401 4.1 83.4 0.0 CE A:LYS114 4.2 33.8 1.0 CAT A:7KY401 4.6 84.8 0.0

Bromine binding site 2 out of 2 in the Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of GRP94 Bound to Isoform-Selective Inhibitor Methyl 2-(2-(1-(4-Bromobenzyl)-1H-Imidazol-2-Yl)Ethyl)-3-Chloro-4,6- Dihydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:1.0 occ:0.00 BR1 B:7KY401 0.0 1.0 0.0 CAW B:7KY401 1.9 76.6 0.0 CAX B:7KY401 2.8 76.8 0.0 CAV B:7KY401 2.8 76.8 0.0 CE B:LYS114 3.5 42.7 1.0 NZ B:LYS114 3.7 45.8 1.0 CD B:LYS114 4.0 43.7 1.0 CAY B:7KY401 4.1 77.4 0.0 CAU B:7KY401 4.1 77.4 0.0 CBB B:7KY401 4.3 48.7 1.0 CAT B:7KY401 4.7 77.8 0.0 OD1 B:ASN162 4.9 74.2 1.0

A.R.Stothert, A.Suntharalingam, X.Tang, V.M.Crowley, S.J.Mishra, J.M.Webster, B.A.Nordhues, D.J.E.Huard, C.L.Passaglia, R.L.Lieberman, B.S.J.Blagg, L.J.Blair, J.Koren, C.A.Dickey. Isoform-Selective HSP90 Inhibition Rescues Model of Hereditary Open-Angle Glaucoma. Sci Rep V. 7 17951 2017.
ISSN: ESSN 2045-2322
PubMed: 29263415
DOI: 10.1038/S41598-017-18344-4