Fluorine 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:

Chlorine

(Cl)

2 atoms

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

Fluorine 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 Fluorine with other atoms in the F 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:F401 b:84.0 occ:0.50 F18 A:VC1401 0.0 84.0 0.5 C17 A:VC1401 1.3 76.2 0.5 C16 A:VC1401 2.3 71.9 0.5 C19 A:VC1401 2.3 63.4 0.5 CG2 A:ILE166 2.8 93.9 1.0 CB A:ILE166 3.3 93.0 1.0 O A:THR165 3.3 69.1 1.0 C15 A:VC1401 3.5 67.6 0.5 C20 A:VC1401 3.6 59.4 0.5 CA A:ILE166 3.7 95.8 1.0 CE1 A:TYR200 3.7 68.9 1.0 CE A:MET85 3.9 76.5 1.0 CG1 A:VAL197 4.0 67.2 1.0 C14 A:VC1401 4.1 57.0 0.5 OH A:TYR200 4.1 58.7 1.0 C A:THR165 4.1 82.0 1.0 N A:ILE166 4.2 97.6 1.0 O A:ASN162 4.2 64.7 1.0 CZ A:TYR200 4.4 52.5 1.0 CD1 A:TYR200 4.7 71.0 1.0 CG1 A:ILE166 4.7 99.0 1.0 CB A:VAL197 4.8 58.6 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F401 b:56.8 occ:0.50 F18 A:VC1401 0.0 56.8 0.5 C17 A:VC1401 1.3 54.7 0.5 C16 A:VC1401 2.3 49.5 0.5 C19 A:VC1401 2.3 55.0 0.5 CB A:LYS114 2.9 41.3 1.0 CD A:LYS114 3.2 60.6 1.0 CG A:LYS114 3.4 58.0 1.0 O A:ASP110 3.6 47.5 1.0 C20 A:VC1401 3.6 52.5 0.5 C15 A:VC1401 3.6 54.0 0.5 CE A:LYS114 4.0 76.2 1.0 C A:ASP110 4.1 42.5 1.0 C14 A:VC1401 4.1 58.6 0.5 CA A:LYS114 4.3 41.5 1.0 CA A:ALA111 4.3 44.1 1.0 N A:ALA111 4.5 53.5 1.0 CG1 A:VAL152 4.6 35.6 1.0 N A:LYS114 4.6 35.6 1.0 C28 A:VC1401 4.6 46.5 0.5 C28 A:VC1401 4.7 46.4 0.5 CB A:ASP110 4.9 39.2 1.0

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