Chlorine in PDB 6aol: Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-4,6- Dihydroxybenzoate

The structure of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-4,6- Dihydroxybenzoate, PDB code: 6aol 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)	39.27 / 2.76
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.599, 96.897, 42.953, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 27.9

The structure of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-4,6- Dihydroxybenzoate also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-4,6- Dihydroxybenzoate (pdb code 6aol). 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 Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-4,6- Dihydroxybenzoate, PDB code: 6aol:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-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 Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-4,6- Dihydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:56.0 occ:0.50 CL7 A:VC1401 0.0 56.0 0.5 CL7 A:VC1401 0.1 56.0 0.5 C06 A:VC1401 1.8 42.0 0.5 C06 A:VC1401 1.8 42.2 0.5 C08 A:VC1401 2.7 42.7 0.5 C08 A:VC1401 2.7 42.9 0.5 C04 A:VC1401 2.7 43.0 0.5 C04 A:VC1401 2.7 41.8 0.5 C09 A:VC1401 2.9 48.9 0.5 C09 A:VC1401 2.9 48.9 0.5 O05 A:VC1401 3.0 39.1 0.5 O05 A:VC1401 3.0 39.9 0.5 C10 A:VC1401 3.1 54.0 0.5 C10 A:VC1401 3.2 53.9 0.5 ND2 A:ASN107 3.3 48.9 1.0 CD1 A:PHE199 3.6 42.1 1.0 CG A:ASN107 3.7 47.7 1.0 CB A:ASN107 3.8 43.8 1.0 CB A:PHE199 3.8 51.2 1.0 C03 A:VC1401 4.0 43.1 0.5 C03 A:VC1401 4.0 43.3 0.5 C25 A:VC1401 4.0 41.9 0.5 CG A:PHE199 4.0 42.4 1.0 C25 A:VC1401 4.1 42.1 0.5 CD1 A:ILE247 4.2 35.2 1.0 C11 A:VC1401 4.4 57.9 0.5 OD1 A:ASN107 4.4 60.4 1.0 C13 A:VC1401 4.5 54.8 0.5 C02 A:VC1401 4.5 41.6 0.5 C11 A:VC1401 4.5 57.2 0.5 C02 A:VC1401 4.5 40.1 0.5 CE1 A:PHE199 4.5 36.1 1.0 CA A:PHE199 4.6 45.6 1.0 CD2 A:LEU104 4.8 45.7 1.0 C24 A:VC1401 4.9 58.4 0.5 CG1 A:ILE247 4.9 38.2 1.0 C12 A:VC1401 5.0 60.6 0.5

Chlorine binding site 2 out of 2 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-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 Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 3-Chloro-2-(2-{2-[(4-Fluorophenyl)Methyl]Phenyl}Ethyl)-4,6- Dihydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:56.0 occ:0.50 CL7 A:VC1401 0.0 56.0 0.5 CL7 A:VC1401 0.1 56.0 0.5 C06 A:VC1401 1.8 42.0 0.5 C06 A:VC1401 1.8 42.2 0.5 C04 A:VC1401 2.7 43.0 0.5 C04 A:VC1401 2.7 41.8 0.5 C08 A:VC1401 2.7 42.7 0.5 C08 A:VC1401 2.7 42.9 0.5 C09 A:VC1401 2.9 48.9 0.5 O05 A:VC1401 3.0 39.1 0.5 O05 A:VC1401 3.0 39.9 0.5 C09 A:VC1401 3.0 48.9 0.5 C10 A:VC1401 3.1 54.0 0.5 C10 A:VC1401 3.3 53.9 0.5 ND2 A:ASN107 3.3 48.9 1.0 CD1 A:PHE199 3.6 42.1 1.0 CG A:ASN107 3.7 47.7 1.0 CB A:ASN107 3.8 43.8 1.0 CB A:PHE199 3.8 51.2 1.0 C03 A:VC1401 4.0 43.1 0.5 C03 A:VC1401 4.0 43.3 0.5 C25 A:VC1401 4.0 41.9 0.5 CG A:PHE199 4.1 42.4 1.0 C25 A:VC1401 4.1 42.1 0.5 CD1 A:ILE247 4.2 35.2 1.0 OD1 A:ASN107 4.4 60.4 1.0 C11 A:VC1401 4.4 57.9 0.5 C02 A:VC1401 4.5 41.6 0.5 C02 A:VC1401 4.5 40.1 0.5 C13 A:VC1401 4.5 54.8 0.5 CE1 A:PHE199 4.5 36.1 1.0 C11 A:VC1401 4.6 57.2 0.5 CA A:PHE199 4.6 45.6 1.0 CD2 A:LEU104 4.7 45.7 1.0 CG1 A:ILE247 4.9 38.2 1.0 C24 A:VC1401 4.9 58.4 0.5

V.M.Crowley, D.J.E.Huard, R.L.Lieberman, B.S.J.Blagg. Second Generation GRP94-Selective Inhibitors Provide Opportunities For the Inhibition of Metastatic Cancer. Chemistry V. 23 15775 2017.
ISSN: ISSN 1521-3765
PubMed: 28857290
DOI: 10.1002/CHEM.201703398