Chlorine in PDB 5in9: Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds.

The structure of Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds., PDB code: 5in9 was solved by R.L.Lieberman, D.J.E.Huard, J.L.Kizziah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.87 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.020, 65.650, 95.860, 90.00, 92.91, 90.00
R / Rfree (%)	17.6 / 24.8

The binding sites of Chlorine atom in the Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds. (pdb code 5in9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds., PDB code: 5in9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds.


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 Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:66.0 occ:1.00 CL1 A:6C0410 0.0 66.0 1.0 CAW A:6C0410 1.7 45.2 1.0 CAS A:6C0410 2.7 45.1 1.0 CAY A:6C0410 2.7 46.3 1.0 OAC A:6C0410 2.9 40.3 1.0 ND2 A:ASN107 3.0 47.0 1.0 CAM A:6C0410 3.0 67.7 1.0 CAL A:6C0410 3.1 72.4 1.0 CD1 A:PHE199 3.2 27.7 1.0 CB A:PHE199 3.3 38.3 1.0 CG A:PHE199 3.6 35.4 1.0 CG A:ASN107 3.9 43.5 1.0 CB A:ASN107 3.9 36.3 1.0 CAK A:6C0410 4.0 39.4 1.0 CAZ A:6C0410 4.0 41.6 1.0 O A:HOH506 4.1 31.3 1.0 CA A:PHE199 4.1 34.9 1.0 CE1 A:PHE199 4.2 29.2 1.0 CD1 A:ILE247 4.5 29.0 1.0 CAX A:6C0410 4.5 82.2 1.0 CAT A:6C0410 4.5 34.0 1.0 N A:PHE199 4.8 35.5 1.0 CD2 A:PHE199 4.8 30.8 1.0 CD2 A:LEU104 4.9 33.2 1.0 OD1 A:ASN107 4.9 59.2 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds.


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 Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:0.6 occ:1.00 CL2 A:6C0410 0.0 0.6 1.0 CAU A:6C0410 1.8 0.4 1.0 OAQ A:6C0410 2.8 0.2 1.0 CAH A:6C0410 2.9 0.1 1.0 CG A:LYS168 3.5 59.4 1.0 O A:ILE166 3.6 64.9 1.0 N A:LYS168 3.6 66.3 1.0 O A:HOH501 3.7 27.6 1.0 O A:ASN162 3.8 44.9 1.0 CAV A:6C0410 4.0 0.5 1.0 C A:ALA167 4.0 64.7 1.0 CAI A:6C0410 4.1 0.9 1.0 CA A:ALA167 4.2 63.9 1.0 CA A:LYS168 4.3 61.1 1.0 CA A:ASN162 4.3 29.6 1.0 C A:ILE166 4.4 55.7 1.0 CB A:LYS168 4.4 60.4 1.0 C A:ASN162 4.4 37.5 1.0 CD A:LYS168 4.5 56.8 1.0 O A:LYS161 4.6 31.3 1.0 N A:ALA167 4.7 55.0 1.0 CE A:LYS168 4.8 59.7 1.0 O A:ALA167 4.8 68.5 1.0 CAJ A:6C0410 4.9 91.0 1.0 CB A:ASN162 5.0 33.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:0.8 occ:1.00 CL1 B:6C0406 0.0 0.8 1.0 CAW B:6C0406 1.8 62.2 1.0 CAS B:6C0406 2.7 55.0 1.0 CAY B:6C0406 2.7 64.5 1.0 OAC B:6C0406 2.9 48.7 1.0 ND2 B:ASN107 3.1 52.3 1.0 CAM B:6C0406 3.1 67.5 1.0 CAL B:6C0406 3.2 81.2 1.0 CB B:PHE199 3.2 33.8 1.0 CD1 B:PHE199 3.3 37.1 1.0 CG B:ASN107 3.5 44.7 1.0 CG B:PHE199 3.5 43.5 1.0 CB B:ASN107 3.7 29.6 1.0 CAK B:6C0406 4.0 50.4 1.0 CAX B:6C0406 4.0 92.4 1.0 CAZ B:6C0406 4.1 60.6 1.0 CA B:PHE199 4.2 33.4 1.0 OD1 B:ASN107 4.2 54.2 1.0 CE1 B:PHE199 4.3 30.1 1.0 CAN B:6C0406 4.3 90.5 1.0 NBA B:6C0406 4.4 91.3 1.0 CAT B:6C0406 4.5 51.1 1.0 CD2 B:PHE199 4.7 44.9 1.0 CD1 B:ILE247 4.8 39.0 1.0 N B:PHE199 4.8 32.8 1.0 CD2 B:LEU104 5.0 27.3 1.0 NAO B:6C0406 5.0 98.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of GRP94 Bound to Methyl 3-Chloro-2-(2-(1-((5- Chlorofuran-2-Yl)Methyl)-1H-Imidazol-2-Yl)Ethyl)-4,6- Dihydroxybenzoate, An Inhibitor Based on the Bnim and Radamide Scaffolds. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:0.6 occ:1.00 CL2 B:6C0406 0.0 0.6 1.0 CAU B:6C0406 1.8 0.8 1.0 OAQ B:6C0406 2.8 1.0 1.0 CAH B:6C0406 2.9 0.8 1.0 CG B:LYS168 3.2 87.5 1.0 CE B:LYS168 3.6 89.6 1.0 CAV B:6C0406 3.9 0.5 1.0 CD B:LYS168 3.9 91.4 1.0 CAI B:6C0406 4.1 0.8 1.0 CB B:LYS168 4.4 85.7 1.0 O B:GLY196 4.6 48.1 1.0 O B:PHE195 4.8 41.9 1.0

V.M.Crowley, A.Khandelwal, S.Mishra, A.R.Stothert, D.J.Huard, J.Zhao, A.Muth, A.S.Duerfeldt, J.L.Kizziah, R.L.Lieberman, C.A.Dickey, B.S.Blagg. Development of Glucose Regulated Protein 94-Selective Inhibitors Based on the Bnim and Radamide Scaffold. J.Med.Chem. V. 59 3471 2016.
ISSN: ISSN 0022-2623
PubMed: 27003516
DOI: 10.1021/ACS.JMEDCHEM.6B00085