Chlorine in PDB 7d1v: HSP90 Alpha N-Terminal Domain in Complex with A 6C Compund

The structure of HSP90 Alpha N-Terminal Domain in Complex with A 6C Compund, PDB code: 7d1v 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)	29.96 / 1.33
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.105, 90.088, 98.714, 90, 90, 90
R / Rfree (%)	17.9 / 19.4

The binding sites of Chlorine atom in the HSP90 Alpha N-Terminal Domain in Complex with A 6C Compund (pdb code 7d1v). 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 6C Compund, PDB code: 7d1v:
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 6C 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 6C Compund within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:14.6 occ:1.00 CL2 A:GOU301 0.0 14.6 1.0 C08 A:GOU301 1.8 11.9 1.0 N07 A:GOU301 2.7 13.6 1.0 C09 A:GOU301 2.7 13.1 1.0 CE2 A:TYR139 3.2 13.7 1.0 N01 A:GOU301 3.3 11.2 1.0 CD2 A:TYR139 3.4 12.2 1.0 O A:HOH588 3.4 14.9 1.0 CB A:PHE138 3.8 9.7 1.0 CA A:VAL136 3.9 11.7 1.0 O12 A:GOU302 3.9 11.3 1.0 N13 A:GOU302 3.9 13.0 1.0 C06 A:GOU301 3.9 13.5 1.0 C04 A:GOU301 4.0 12.3 1.0 O A:VAL136 4.1 10.6 1.0 C A:VAL136 4.1 10.3 1.0 CB A:VAL136 4.2 11.2 1.0 CB A:ALA111 4.3 16.3 1.0 CZ A:TYR139 4.3 14.5 1.0 CD2 A:PHE138 4.4 11.8 1.0 CG1 A:VAL136 4.4 14.6 1.0 O A:HOH444 4.4 15.9 1.0 N05 A:GOU301 4.5 13.6 1.0 N A:PHE138 4.5 9.2 1.0 CG A:TYR139 4.5 10.9 1.0 CG A:PHE138 4.6 9.8 1.0 C02 A:GOU301 4.6 13.7 1.0 C16 A:GOU302 4.6 10.2 1.0 O A:GLY135 4.6 14.5 1.0 N A:TYR139 4.7 8.9 1.0 CA A:PHE138 4.7 8.4 1.0 C14 A:GOU302 4.7 10.7 1.0 OH A:TYR139 4.9 15.3 1.0 N03 A:GOU301 4.9 13.5 1.0 N A:GLY137 5.0 9.5 1.0

Chlorine binding site 2 out of 2 in the HSP90 Alpha N-Terminal Domain in Complex with A 6C 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 6C Compund within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:10.5 occ:1.00 CL2 A:GOU302 0.0 10.5 1.0 C08 A:GOU302 1.8 8.6 1.0 N07 A:GOU302 2.6 8.2 1.0 C09 A:GOU302 2.7 9.5 1.0 O A:GLY97 3.2 9.3 1.0 N01 A:GOU302 3.3 10.0 1.0 O A:HOH471 3.4 8.9 1.0 CG2 A:ILE96 3.5 10.1 1.0 C A:GLY97 3.5 9.4 1.0 N A:GLY97 3.6 8.3 1.0 CB A:ALA55 3.6 9.4 1.0 CG A:MET98 3.7 9.5 1.0 C18 A:GOU301 3.8 15.2 1.0 O A:HOH597 3.8 13.8 1.0 CA A:GLY97 3.8 8.6 1.0 C06 A:GOU302 3.9 8.0 1.0 O A:HOH502 3.9 10.6 1.0 C04 A:GOU302 4.0 8.9 1.0 N A:MET98 4.3 9.0 1.0 C A:ILE96 4.4 9.2 1.0 N05 A:GOU302 4.5 8.4 1.0 OG1 A:THR184 4.5 9.3 1.0 C02 A:GOU302 4.6 9.9 1.0 CA A:ALA55 4.6 9.1 1.0 SD A:MET98 4.7 9.9 1.0 CB A:ILE96 4.8 9.3 1.0 N A:ILE96 4.8 9.1 1.0 CA A:MET98 4.8 9.2 1.0 CE A:MET98 4.8 11.2 1.0 CA A:ILE96 4.9 9.3 1.0 CB A:MET98 4.9 9.6 1.0 C17 A:GOU301 4.9 17.1 1.0 N03 A:GOU302 4.9 9.3 1.0 N10 A:GOU302 5.0 8.8 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