Chlorine in PDB 6asq: Structure of GRP94 Bound to Methyl 2-[2-(2-Benzylpyridin-3-Yl)Ethyl]- 3-Chloro-4,6-Dihydroxybenzoate, A Pan-HSP90 Inhibitor

The structure of Structure of GRP94 Bound to Methyl 2-[2-(2-Benzylpyridin-3-Yl)Ethyl]- 3-Chloro-4,6-Dihydroxybenzoate, A Pan-HSP90 Inhibitor, PDB code: 6asq 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)	42.36 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.431, 84.717, 95.759, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.7

The binding sites of Chlorine atom in the Structure of GRP94 Bound to Methyl 2-[2-(2-Benzylpyridin-3-Yl)Ethyl]- 3-Chloro-4,6-Dihydroxybenzoate, A Pan-HSP90 Inhibitor (pdb code 6asq). 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 Bound to Methyl 2-[2-(2-Benzylpyridin-3-Yl)Ethyl]- 3-Chloro-4,6-Dihydroxybenzoate, A Pan-HSP90 Inhibitor, PDB code: 6asq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of GRP94 Bound to Methyl 2-[2-(2-Benzylpyridin-3-Yl)Ethyl]- 3-Chloro-4,6-Dihydroxybenzoate, A Pan-HSP90 Inhibitor


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 Bound to Methyl 2-[2-(2-Benzylpyridin-3-Yl)Ethyl]- 3-Chloro-4,6-Dihydroxybenzoate, A Pan-HSP90 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:69.3 occ:1.00 CL7 A:VC4412 0.0 69.3 1.0 C06 A:VC4412 1.7 63.8 1.0 C04 A:VC4412 2.7 57.2 1.0 C08 A:VC4412 2.7 60.2 1.0 O05 A:VC4412 2.9 52.9 1.0 ND2 A:ASN107 3.0 35.3 1.0 C09 A:VC4412 3.0 63.5 1.0 C10 A:VC4412 3.4 63.0 1.0 CD2 A:PHE199 3.4 24.7 1.0 CB A:PHE199 3.6 21.0 1.0 CG A:ASN107 3.7 33.4 1.0 CB A:ASN107 3.8 25.7 1.0 CG A:PHE199 3.8 26.8 1.0 C23 A:VC4412 3.9 60.6 1.0 C03 A:VC4412 4.0 53.6 1.0 C24 A:VC4412 4.0 55.5 1.0 C11 A:VC4412 4.2 65.4 1.0 CE2 A:PHE199 4.3 28.8 1.0 CD1 A:ILE247 4.4 22.6 1.0 C02 A:VC4412 4.5 49.9 1.0 CA A:PHE199 4.5 29.6 1.0 O A:HOH525 4.6 22.7 1.0 OD1 A:ASN107 4.8 29.6 1.0 CD2 A:LEU104 4.9 36.0 1.0 CD1 A:PHE199 4.9 28.4 1.0

Chlorine binding site 2 out of 2 in the Structure of GRP94 Bound to Methyl 2-[2-(2-Benzylpyridin-3-Yl)Ethyl]- 3-Chloro-4,6-Dihydroxybenzoate, A Pan-HSP90 Inhibitor


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 Bound to Methyl 2-[2-(2-Benzylpyridin-3-Yl)Ethyl]- 3-Chloro-4,6-Dihydroxybenzoate, A Pan-HSP90 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl410 b:65.0 occ:1.00 CL7 B:VC4410 0.0 65.0 1.0 C06 B:VC4410 1.7 56.8 1.0 C04 B:VC4410 2.6 48.4 1.0 C08 B:VC4410 2.7 54.0 1.0 O05 B:VC4410 2.8 40.8 1.0 ND2 B:ASN107 3.0 36.2 1.0 C09 B:VC4410 3.1 57.0 1.0 C10 B:VC4410 3.3 62.6 1.0 CD1 B:PHE199 3.4 26.9 1.0 CB B:PHE199 3.5 22.1 1.0 CG B:ASN107 3.7 30.2 1.0 CG B:PHE199 3.7 24.8 1.0 CB B:ASN107 3.8 20.7 1.0 C03 B:VC4410 4.0 47.0 1.0 C24 B:VC4410 4.0 53.0 1.0 C23 B:VC4410 4.2 64.0 1.0 C11 B:VC4410 4.3 68.0 1.0 CE1 B:PHE199 4.3 27.4 1.0 CA B:PHE199 4.4 27.5 1.0 C02 B:VC4410 4.5 44.3 1.0 CD1 B:ILE247 4.5 16.7 1.0 O B:HOH523 4.6 30.5 1.0 OD1 B:ASN107 4.8 27.9 1.0 CD2 B:PHE199 4.9 25.6 1.0 CD2 B:LEU104 4.9 30.9 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