Chlorine in PDB 7d25: HSP90 Alpha N-Terminal Domain in Complex with A 14 Compund

The structure of HSP90 Alpha N-Terminal Domain in Complex with A 14 Compund, PDB code: 7d25 was solved by S.C.Shin, E.E.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.96 / 1.65
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.604, 89.828, 98.231, 90, 90, 90
R / Rfree (%)	18.6 / 21.4

The binding sites of Chlorine atom in the HSP90 Alpha N-Terminal Domain in Complex with A 14 Compund (pdb code 7d25). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the HSP90 Alpha N-Terminal Domain in Complex with A 14 Compund, PDB code: 7d25:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the HSP90 Alpha N-Terminal Domain in Complex with A 14 Compund


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HSP90 Alpha N-Terminal Domain in Complex with A 14 Compund within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:13.4 occ:1.00 CL1 A:GQ6301 0.0 13.4 1.0 C06 A:GQ6301 1.8 13.4 1.0 N01 A:GQ6301 2.7 13.1 1.0 C05 A:GQ6301 2.8 12.4 1.0 O A:GLY97 3.2 13.6 1.0 N09 A:GQ6301 3.3 14.5 1.0 CG2 A:ILE96 3.5 15.2 1.0 O A:HOH446 3.5 13.0 1.0 C A:GLY97 3.5 13.5 1.0 N A:GLY97 3.6 12.5 1.0 CB A:ALA55 3.6 11.0 1.0 C19 A:GQ6302 3.7 16.6 1.0 CG A:MET98 3.8 14.1 1.0 O A:HOH561 3.8 15.1 1.0 CA A:GLY97 3.9 12.6 1.0 C02 A:GQ6301 3.9 12.7 1.0 O A:HOH509 4.0 13.9 1.0 C04 A:GQ6301 4.0 13.0 1.0 N A:MET98 4.3 13.4 1.0 C A:ILE96 4.4 13.7 1.0 CA A:ALA55 4.5 11.4 1.0 N03 A:GQ6301 4.5 12.3 1.0 OG1 A:THR184 4.6 12.8 1.0 C08 A:GQ6301 4.6 13.3 1.0 N A:ILE96 4.7 13.4 1.0 SD A:MET98 4.7 13.8 1.0 C16 A:GQ6302 4.7 16.9 1.0 CB A:ILE96 4.8 14.1 1.0 CA A:MET98 4.8 13.1 1.0 CE A:MET98 4.9 12.7 1.0 CA A:ILE96 4.9 12.4 1.0 CB A:MET98 4.9 14.2 1.0 N07 A:GQ6301 5.0 13.6 1.0

Chlorine binding site 2 out of 2 in the HSP90 Alpha N-Terminal Domain in Complex with A 14 Compund


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HSP90 Alpha N-Terminal Domain in Complex with A 14 Compund within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.0 occ:1.00 CL1 A:GQ6302 0.0 19.0 1.0 C06 A:GQ6302 1.8 14.7 1.0 N01 A:GQ6302 2.7 15.6 1.0 C05 A:GQ6302 2.7 16.6 1.0 CE2 A:TYR139 3.2 27.2 1.0 N09 A:GQ6302 3.3 14.7 1.0 O A:HOH610 3.4 29.0 1.0 CD2 A:TYR139 3.5 21.4 1.0 CB A:PHE138 3.8 14.6 1.0 CZ A:TYR139 3.8 24.8 1.0 CA A:VAL136 3.9 16.6 1.0 C18 A:GQ6301 3.9 14.4 1.0 C02 A:GQ6302 3.9 18.4 1.0 C04 A:GQ6302 4.0 16.6 1.0 O A:VAL136 4.1 16.6 1.0 C A:VAL136 4.1 16.9 1.0 CB A:VAL136 4.2 17.6 1.0 C17 A:GQ6301 4.2 15.7 1.0 OH A:TYR139 4.3 41.0 1.0 CG A:TYR139 4.3 17.7 1.0 N A:PHE138 4.4 13.2 1.0 CD2 A:PHE138 4.4 14.6 1.0 CG1 A:VAL136 4.4 19.2 1.0 N03 A:GQ6302 4.5 17.5 1.0 CB A:ALA111 4.5 22.3 1.0 C08 A:GQ6302 4.6 17.4 1.0 CG A:PHE138 4.6 14.0 1.0 N A:TYR139 4.6 13.9 1.0 CA A:PHE138 4.6 12.5 1.0 CE1 A:TYR139 4.6 24.9 1.0 O A:GLY135 4.7 20.0 1.0 C13 A:GQ6301 4.8 12.8 1.0 CD1 A:TYR139 4.8 20.5 1.0 N07 A:GQ6302 4.9 17.2 1.0 N A:GLY137 4.9 15.5 1.0

S.C.Shin, A.K.El-Damasy, J.H.Lee, S.H.Seo, J.H.Kim, Y.H.Seo, Y.Lee, J.H.Yu, E.K.Bang, E.E.Kim, G.Keum. Structural Basis For Design of New Purine-Based Inhibitors Targeting the Hydrophobic Binding Pocket of HSP90. Int J Mol Sci V. 21 2020.
ISSN: ESSN 1422-0067
PubMed: 33317068
DOI: 10.3390/IJMS21249377