Chlorine in PDB 6aom: Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate

The structure of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate, PDB code: 6aom 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)	35.42 / 2.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.454, 84.233, 94.966, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 27.2

The binding sites of Chlorine atom in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate (pdb code 6aom). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate, PDB code: 6aom:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)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 Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:38.1 occ:0.50 CL7 A:VC5409 0.0 38.1 0.5 CL7 A:VC5409 0.6 39.3 0.5 C06 A:VC5409 1.7 31.6 0.5 C06 A:VC5409 1.9 31.5 0.5 O05 A:VC5409 2.6 31.4 0.5 C04 A:VC5409 2.6 30.7 0.5 C04 A:VC5409 2.6 30.6 0.5 C08 A:VC5409 2.7 31.3 0.5 O05 A:VC5409 2.9 31.6 0.5 C09 A:VC5409 3.0 36.2 0.5 C08 A:VC5409 3.0 31.4 0.5 CD1 A:PHE199 3.3 32.7 1.0 C09 A:VC5409 3.5 36.5 0.5 CB A:PHE199 3.6 42.6 1.0 CG A:PHE199 3.7 37.5 1.0 C13 A:VC5409 3.9 44.8 0.5 C10 A:VC5409 3.9 39.5 0.5 C03 A:VC5409 3.9 30.1 0.5 C03 A:VC5409 3.9 29.9 0.5 C24 A:VC5409 4.0 30.5 0.5 CG A:ASN107 4.0 25.4 1.0 ND2 A:ASN107 4.0 33.1 1.0 C23 A:VC5409 4.0 44.8 0.5 C10 A:VC5409 4.1 39.7 0.5 CB A:ASN107 4.1 23.7 1.0 CE1 A:PHE199 4.2 28.7 1.0 C24 A:VC5409 4.2 30.6 0.5 CD1 A:ILE247 4.4 27.3 1.0 C02 A:VC5409 4.4 30.2 0.5 C11 A:VC5409 4.5 44.2 0.5 CA A:PHE199 4.5 38.5 1.0 OD1 A:ASN107 4.6 47.0 1.0 C02 A:VC5409 4.6 30.2 0.5 CD2 A:LEU163 4.6 36.8 1.0 O A:HOH501 4.6 40.2 0.5 C14 A:VC5409 4.7 45.8 0.5 CD2 A:PHE199 4.7 38.6 1.0 C12 A:VC5409 4.9 45.4 0.5

Chlorine binding site 2 out of 4 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)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 Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:39.3 occ:0.50 CL7 A:VC5409 0.0 39.3 0.5 CL7 A:VC5409 0.6 38.1 0.5 C06 A:VC5409 1.6 31.6 0.5 C06 A:VC5409 1.7 31.5 0.5 C08 A:VC5409 2.3 31.3 0.5 C09 A:VC5409 2.5 36.2 0.5 C04 A:VC5409 2.7 30.7 0.5 C08 A:VC5409 2.7 31.4 0.5 C04 A:VC5409 2.7 30.6 0.5 O05 A:VC5409 2.9 31.4 0.5 C09 A:VC5409 2.9 36.5 0.5 O05 A:VC5409 3.2 31.6 0.5 C10 A:VC5409 3.3 39.5 0.5 C13 A:VC5409 3.4 44.8 0.5 C10 A:VC5409 3.5 39.7 0.5 C23 A:VC5409 3.6 44.8 0.5 C24 A:VC5409 3.7 30.5 0.5 CD1 A:PHE199 3.8 32.7 1.0 CB A:PHE199 3.8 42.6 1.0 C24 A:VC5409 3.9 30.6 0.5 C11 A:VC5409 3.9 44.2 0.5 C03 A:VC5409 3.9 29.9 0.5 C03 A:VC5409 4.0 30.1 0.5 CG A:PHE199 4.0 37.5 1.0 CG A:ASN107 4.0 25.4 1.0 CB A:ASN107 4.1 23.7 1.0 ND2 A:ASN107 4.1 33.1 1.0 C02 A:VC5409 4.3 30.2 0.5 CD2 A:LEU163 4.4 36.8 1.0 C14 A:VC5409 4.4 45.8 0.5 OD1 A:ASN107 4.4 47.0 1.0 C12 A:VC5409 4.4 45.4 0.5 C02 A:VC5409 4.4 30.2 0.5 C11 A:VC5409 4.5 44.7 0.5 O A:HOH501 4.6 40.2 0.5 CE1 A:PHE199 4.6 28.7 1.0 C22 A:VC5409 4.8 46.0 0.5 CD1 A:ILE247 4.8 27.3 1.0 CA A:PHE199 4.8 38.5 1.0 C25 A:VC5409 4.9 32.4 0.5 CD2 A:PHE199 4.9 38.6 1.0

Chlorine binding site 3 out of 4 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)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 3 of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl409 b:41.2 occ:0.50 CL7 B:VC5409 0.0 41.2 0.5 CL7 B:VC5409 0.4 40.4 0.5 C06 B:VC5409 1.7 34.2 0.5 C06 B:VC5409 1.8 34.1 0.5 C04 B:VC5409 2.6 35.8 0.5 C04 B:VC5409 2.7 35.4 0.5 C08 B:VC5409 2.7 34.4 0.5 C08 B:VC5409 2.8 34.5 0.5 O05 B:VC5409 2.9 34.6 0.5 O05 B:VC5409 2.9 34.4 0.5 C09 B:VC5409 3.0 37.7 0.5 C09 B:VC5409 3.2 37.5 0.5 C10 B:VC5409 3.2 38.6 0.5 C10 B:VC5409 3.4 38.8 0.5 CD1 B:PHE199 3.5 28.4 1.0 CB B:PHE199 3.6 36.6 1.0 CG B:PHE199 3.8 30.9 1.0 C03 B:VC5409 3.9 33.8 0.5 C03 B:VC5409 4.0 33.4 0.5 C24 B:VC5409 4.0 33.4 0.5 CB B:ASN107 4.0 29.9 1.0 CG B:ASN107 4.0 34.0 1.0 C24 B:VC5409 4.0 33.5 0.5 ND2 B:ASN107 4.0 35.7 1.0 C15 B:VC5409 4.1 45.4 0.5 C23 B:VC5409 4.3 43.7 0.5 C11 B:VC5409 4.4 43.1 0.5 CE1 B:PHE199 4.4 24.4 1.0 C16 B:VC5409 4.4 44.4 0.5 C02 B:VC5409 4.5 32.0 0.5 C02 B:VC5409 4.5 32.0 0.5 CD1 B:ILE247 4.5 23.6 1.0 CD2 B:LEU163 4.6 30.1 1.0 OD1 B:ASN107 4.6 46.5 1.0 CA B:PHE199 4.7 33.8 1.0 C11 B:VC5409 4.7 42.9 0.5 CD2 B:PHE199 4.8 35.2 1.0 C14 B:VC5409 4.9 43.9 0.5

Chlorine binding site 4 out of 4 in the Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)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 4 of Structure of Molecular Chaperone GRP94 Bound to Selective Inhibitor Methyl 2-[2-(2-Benzylphenyl)Ethyl]-3-Chloro-4,6-Dihydroxybenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl409 b:40.4 occ:0.50 CL7 B:VC5409 0.0 40.4 0.5 CL7 B:VC5409 0.4 41.2 0.5 C06 B:VC5409 1.7 34.2 0.5 C06 B:VC5409 1.7 34.1 0.5 C08 B:VC5409 2.6 34.4 0.5 C04 B:VC5409 2.7 35.8 0.5 C04 B:VC5409 2.7 35.4 0.5 C08 B:VC5409 2.7 34.5 0.5 C09 B:VC5409 2.9 37.7 0.5 O05 B:VC5409 2.9 34.6 0.5 O05 B:VC5409 3.0 34.4 0.5 C09 B:VC5409 3.0 37.5 0.5 C10 B:VC5409 3.2 38.6 0.5 CD1 B:PHE199 3.4 28.4 1.0 C10 B:VC5409 3.5 38.8 0.5 CG B:PHE199 3.7 30.9 1.0 CB B:PHE199 3.7 36.6 1.0 C24 B:VC5409 3.9 33.4 0.5 C03 B:VC5409 4.0 33.8 0.5 C03 B:VC5409 4.0 33.4 0.5 C24 B:VC5409 4.0 33.5 0.5 CE1 B:PHE199 4.1 24.4 1.0 C15 B:VC5409 4.2 45.4 0.5 CD1 B:ILE247 4.3 23.6 1.0 CB B:ASN107 4.3 29.9 1.0 CD2 B:LEU163 4.3 30.1 1.0 C23 B:VC5409 4.4 43.7 0.5 CG B:ASN107 4.4 34.0 1.0 ND2 B:ASN107 4.4 35.7 1.0 C11 B:VC5409 4.4 43.1 0.5 C02 B:VC5409 4.4 32.0 0.5 C02 B:VC5409 4.5 32.0 0.5 C16 B:VC5409 4.5 44.4 0.5 CD2 B:PHE199 4.7 35.2 1.0 C11 B:VC5409 4.7 42.9 0.5 CA B:PHE199 4.8 33.8 1.0 OD1 B:ASN107 4.9 46.5 1.0 C14 B:VC5409 4.9 43.9 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