Chlorine in PDB 6asp: Structure of GRP94 with Methyl 3-Chloro-2-(2-(1-(2-Ethoxybenzyl)-1 H- Imidazol-2-Yl)Ethyl)-4,6-Dihydroxybenzoate, A GRP94-Selective Inhibitor and Promising Therapeutic Lead For Treating Myocilin- Associated Glaucoma

The structure of Structure of GRP94 with Methyl 3-Chloro-2-(2-(1-(2-Ethoxybenzyl)-1 H- Imidazol-2-Yl)Ethyl)-4,6-Dihydroxybenzoate, A GRP94-Selective Inhibitor and Promising Therapeutic Lead For Treating Myocilin- Associated Glaucoma, PDB code: 6asp was solved by D.J.E.Huard, R.L.Lieberman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.78 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.661, 84.772, 96.013, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 23.8

The binding sites of Chlorine atom in the Structure of GRP94 with Methyl 3-Chloro-2-(2-(1-(2-Ethoxybenzyl)-1 H- Imidazol-2-Yl)Ethyl)-4,6-Dihydroxybenzoate, A GRP94-Selective Inhibitor and Promising Therapeutic Lead For Treating Myocilin- Associated Glaucoma (pdb code 6asp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of GRP94 with Methyl 3-Chloro-2-(2-(1-(2-Ethoxybenzyl)-1 H- Imidazol-2-Yl)Ethyl)-4,6-Dihydroxybenzoate, A GRP94-Selective Inhibitor and Promising Therapeutic Lead For Treating Myocilin- Associated Glaucoma, PDB code: 6asp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of GRP94 with Methyl 3-Chloro-2-(2-(1-(2-Ethoxybenzyl)-1 H- Imidazol-2-Yl)Ethyl)-4,6-Dihydroxybenzoate, A GRP94-Selective Inhibitor and Promising Therapeutic Lead For Treating Myocilin- Associated Glaucoma


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GRP94 with Methyl 3-Chloro-2-(2-(1-(2-Ethoxybenzyl)-1 H- Imidazol-2-Yl)Ethyl)-4,6-Dihydroxybenzoate, A GRP94-Selective Inhibitor and Promising Therapeutic Lead For Treating Myocilin- Associated Glaucoma within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl415 b:44.7 occ:1.00 CL7 A:V2C415 0.0 44.7 1.0 C06 A:V2C415 1.7 40.2 1.0 C04 A:V2C415 2.7 34.8 1.0 C08 A:V2C415 2.7 41.0 1.0 C09 A:V2C415 3.0 44.8 1.0 O05 A:V2C415 3.0 32.0 1.0 ND2 A:ASN107 3.5 35.8 1.0 CD1 A:PHE199 3.6 27.7 1.0 C10 A:V2C415 3.6 53.5 1.0 CB A:PHE199 3.7 33.4 1.0 CG A:PHE199 3.8 28.9 1.0 C03 A:V2C415 4.0 33.1 1.0 C26 A:V2C415 4.0 37.1 1.0 CG A:ASN107 4.0 33.9 1.0 CB A:ASN107 4.1 28.5 1.0 C16 A:V2C415 4.2 76.4 1.0 O A:HOH510 4.3 22.7 1.0 C02 A:V2C415 4.4 34.1 1.0 CE1 A:PHE199 4.5 25.9 1.0 CD2 A:LEU163 4.6 25.8 1.0 CA A:PHE199 4.7 34.7 1.0 C25 A:V2C415 4.7 76.8 1.0 CD1 A:ILE247 4.7 20.2 1.0 C11 A:V2C415 4.8 68.0 1.0 CD2 A:PHE199 4.8 31.1 1.0 N15 A:V2C415 4.9 73.4 1.0 OD1 A:ASN107 4.9 40.5 1.0 C17 A:V2C415 4.9 78.7 1.0

Chlorine binding site 2 out of 2 in the Structure of GRP94 with Methyl 3-Chloro-2-(2-(1-(2-Ethoxybenzyl)-1 H- Imidazol-2-Yl)Ethyl)-4,6-Dihydroxybenzoate, A GRP94-Selective Inhibitor and Promising Therapeutic Lead For Treating Myocilin- Associated Glaucoma


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of GRP94 with Methyl 3-Chloro-2-(2-(1-(2-Ethoxybenzyl)-1 H- Imidazol-2-Yl)Ethyl)-4,6-Dihydroxybenzoate, A GRP94-Selective Inhibitor and Promising Therapeutic Lead For Treating Myocilin- Associated Glaucoma within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:42.7 occ:1.00 CL7 B:V2C406 0.0 42.7 1.0 C06 B:V2C406 1.7 36.9 1.0 C04 B:V2C406 2.6 33.0 1.0 C08 B:V2C406 2.6 39.4 1.0 O05 B:V2C406 2.9 34.8 1.0 C09 B:V2C406 2.9 45.0 1.0 ND2 B:ASN107 3.4 39.7 1.0 CD1 B:PHE199 3.5 28.4 1.0 C10 B:V2C406 3.5 55.3 1.0 CB B:PHE199 3.6 33.9 1.0 CG B:PHE199 3.8 32.6 1.0 C03 B:V2C406 3.9 32.1 1.0 C26 B:V2C406 3.9 37.1 1.0 CG B:ASN107 4.0 32.3 1.0 C16 B:V2C406 4.0 81.4 1.0 CB B:ASN107 4.1 32.1 1.0 CE1 B:PHE199 4.3 29.3 1.0 C02 B:V2C406 4.4 32.2 1.0 O B:HOH509 4.5 27.5 1.0 C11 B:V2C406 4.5 69.1 1.0 CA B:PHE199 4.6 32.0 1.0 CD2 B:LEU163 4.7 35.6 1.0 N15 B:V2C406 4.7 76.5 1.0 CD1 B:ILE247 4.7 15.2 1.0 OD1 B:ASN107 4.8 29.5 1.0 CD2 B:PHE199 4.8 33.9 1.0

D.J.E.Huard, V.M.Crowley, Y.Du, R.A.Cordova, Z.Sun, M.O.Tomlin, C.A.Dickey, J.Koren, L.Blair, H.Fu, B.S.J.Blagg, R.L.Lieberman. Trifunctional High-Throughput Screen Identifies Promising Scaffold to Inhibit GRP94 and Treat Myocilin-Associated Glaucoma. Acs Chem. Biol. V. 13 933 2018.
ISSN: ESSN 1554-8937
PubMed: 29402077
DOI: 10.1021/ACSCHEMBIO.7B01083