Chlorine in PDB 7hb5: Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078:
3.6.4.10;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078, PDB code: 7hb5 was solved by L.Huang, W.Wang, Z.Zhu, Q.Li, M.Li, H.Zhou, Q.Xu, W.Wen, Q.Wang, F.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.88 / 1.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.76, 89.16, 100.34, 90, 90, 90
R / Rfree (%)	16.2 / 19.3

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078 (pdb code 7hb5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078, PDB code: 7hb5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:41.8 occ:0.45 CL A:6RO301 0.0 41.8 0.5 C4 A:6RO301 1.7 39.1 0.5 C5 A:6RO301 2.7 33.8 0.5 C3 A:6RO301 2.7 32.9 0.5 CG2 A:ILE128 3.3 25.5 1.0 CG1 A:ILE33 3.7 18.0 1.0 CD2 A:LEU143 3.7 17.2 1.0 CD1 A:LEU143 3.9 16.5 1.0 C6 A:6RO301 4.0 35.2 0.5 C2 A:6RO301 4.0 31.3 0.5 CG A:LEU143 4.0 13.1 1.0 CG2 A:ILE33 4.3 15.3 1.0 CD1 A:ILE33 4.3 20.8 1.0 O A:ILE128 4.3 33.7 1.0 CD1 A:ILE131 4.4 23.7 1.0 CB A:ILE33 4.4 15.1 1.0 C1 A:6RO301 4.5 38.0 0.5 CB A:SER140 4.7 14.7 1.0 CA A:ILE33 4.7 21.0 1.0 CB A:ILE128 4.8 35.0 1.0 CA A:SER140 4.8 13.9 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of HSP90N in Complex with FR13078 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:38.6 occ:0.59 CL A:6RO302 0.0 38.6 0.6 C4 A:6RO302 1.7 21.0 0.6 C5 A:6RO302 2.7 32.8 0.6 C3 A:6RO302 2.7 25.2 0.6 CB A:LEU220 3.4 15.7 1.0 CD2 A:LEU220 3.5 17.6 1.0 CA A:LYS204 3.8 14.8 1.0 CG2 A:VAL207 3.9 15.6 1.0 CG A:LYS204 4.0 24.4 1.0 C6 A:6RO302 4.0 37.9 0.6 C2 A:6RO302 4.0 27.3 0.6 CB A:VAL207 4.0 15.9 1.0 CG A:LEU220 4.1 17.2 1.0 N A:LYS204 4.2 15.5 1.0 CG2 A:ILE203 4.3 15.2 1.0 CG1 A:VAL207 4.3 18.5 1.0 CB A:LYS204 4.4 17.8 1.0 O A:ILE203 4.4 15.1 1.0 C1 A:6RO302 4.5 38.2 0.6 C A:ILE203 4.5 15.0 1.0 CD1 A:LEU80 4.6 14.5 1.0 CA A:LEU220 4.6 13.1 1.0 N A:LEU220 4.7 13.6 1.0 O A:HOH579 4.8 21.8 1.0 NZ A:LYS204 4.9 51.2 1.0 CD1 A:LEU220 4.9 15.1 1.0 C A:LYS204 5.0 19.1 1.0 CG2 A:ILE218 5.0 13.9 1.0

L.Huang, W.Wang, Z.Zhu, Q.Li, M.Li, H.Zhou, Q.Xu, W.Wen, Q.Wang, F.Yu. Novel Starting Points For Fragment-Based Drug Design Against Human Heat-Shock Protein 90 Identified Using Crystallographic Fragment Screening. Iucrj V. 12 177 2025.
ISSN: ESSN 2052-2525
PubMed: 39819741
DOI: 10.1107/S2052252524012247