Chlorine 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:

Bromine

(Br)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:82.4 occ:1.00 CL1 A:7KY401 0.0 82.4 1.0 CAA A:7KY401 1.7 78.3 1.0 CAB A:7KY401 2.7 75.3 1.0 CAF A:7KY401 2.7 80.9 1.0 OAH A:7KY401 2.8 73.8 1.0 CAL A:7KY401 3.0 82.8 1.0 ND2 A:ASN107 3.2 36.6 1.0 CAM A:7KY401 3.3 86.4 1.0 NAR A:7KY401 3.4 87.6 1.0 CD1 A:PHE199 3.4 29.7 1.0 CB A:PHE199 3.5 45.6 1.0 CAN A:7KY401 3.6 88.4 1.0 CG A:PHE199 3.6 35.1 1.0 CAC A:7KY401 4.0 69.5 1.0 CG A:ASN107 4.0 36.0 1.0 CAE A:7KY401 4.0 78.8 1.0 CB A:ASN107 4.1 25.7 1.0 CE1 A:PHE199 4.3 25.6 1.0 CAQ A:7KY401 4.5 86.8 1.0 CAD A:7KY401 4.5 64.7 1.0 CA A:PHE199 4.5 42.0 1.0 CD1 A:ILE247 4.7 24.2 1.0 CD2 A:PHE199 4.7 34.6 1.0 NAO A:7KY401 4.7 87.7 1.0 CD2 A:LEU163 4.8 27.2 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:90.2 occ:1.00 CL1 B:7KY401 0.0 90.2 1.0 CAA B:7KY401 1.7 55.5 1.0 CAB B:7KY401 2.6 51.5 1.0 CAF B:7KY401 2.6 59.9 1.0 OAH B:7KY401 2.8 51.1 1.0 CAL B:7KY401 2.8 62.0 1.0 ND2 B:ASN107 3.3 45.5 1.0 CB B:PHE199 3.3 35.7 1.0 CAM B:7KY401 3.3 0.7 1.0 CD1 B:PHE199 3.4 28.8 1.0 NAR B:7KY401 3.5 87.1 1.0 CAN B:7KY401 3.5 84.1 1.0 CG B:PHE199 3.6 28.2 1.0 CAC B:7KY401 3.9 43.7 1.0 CAE B:7KY401 3.9 58.7 1.0 CG B:ASN107 4.0 40.6 1.0 CB B:ASN107 4.0 30.9 1.0 CA B:PHE199 4.3 35.5 1.0 CE1 B:PHE199 4.4 24.7 1.0 CAD B:7KY401 4.4 48.0 1.0 CAQ B:7KY401 4.5 85.4 1.0 NAO B:7KY401 4.5 80.2 1.0 CD2 B:PHE199 4.7 29.5 1.0 CD2 B:LEU163 4.7 27.6 1.0 CD1 B:ILE247 4.7 26.6 1.0 CAP B:7KY401 4.9 82.2 1.0 N B:PHE199 5.0 40.2 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