Chlorine in PDB 2bz5: Structure-Based Discovery of A New Class of HSP90 Inhibitors

The structure of Structure-Based Discovery of A New Class of HSP90 Inhibitors, PDB code: 2bz5 was solved by X.Barril, P.Brough, M.Drysdale, R.E.Hubbard, A.Massey, A.Surgenor, L.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	64.460, 88.562, 98.960, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 25.4

The binding sites of Chlorine atom in the Structure-Based Discovery of A New Class of HSP90 Inhibitors (pdb code 2bz5). 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-Based Discovery of A New Class of HSP90 Inhibitors, PDB code: 2bz5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure-Based Discovery of A New Class of HSP90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Discovery of A New Class of HSP90 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1226 b:32.8 occ:1.00 CL22 A:AB41226 0.0 32.8 1.0 C10 A:AB41226 1.7 29.2 1.0 C19 A:AB41226 2.7 27.6 1.0 C2 A:AB41226 2.8 26.1 1.0 OD1 A:ASP54 3.2 35.0 1.0 O9 A:AB41226 3.3 25.8 1.0 CG A:ASP54 3.3 30.4 1.0 S1 A:AB41226 3.3 23.2 1.0 N5 A:AB41226 3.4 24.2 1.0 CB A:ASP54 3.4 21.2 1.0 O A:HOH2076 3.7 23.5 1.0 C23 A:AB41226 4.0 30.5 1.0 OD2 A:ASP54 4.0 33.4 1.0 OD1 A:ASN51 4.0 23.6 1.0 C7 A:AB41226 4.1 25.0 1.0 C12 A:AB41226 4.1 22.7 1.0 O A:HOH2040 4.1 31.2 1.0 CA A:ASN51 4.2 18.5 1.0 C14 A:AB41226 4.2 22.2 1.0 CG A:ASN51 4.3 21.4 1.0 O A:ASN51 4.4 16.9 1.0 C20 A:AB41226 4.5 26.3 1.0 CB A:ASN51 4.6 19.1 1.0 O8 A:AB41226 4.7 23.5 1.0 C A:ASN51 4.8 18.2 1.0 CA A:ASP54 4.9 20.9 1.0 ND2 A:ASN51 4.9 20.5 1.0

Chlorine binding site 2 out of 4 in the Structure-Based Discovery of A New Class of HSP90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure-Based Discovery of A New Class of HSP90 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1226 b:28.4 occ:1.00 CL24 A:AB41226 0.0 28.4 1.0 C20 A:AB41226 1.8 26.3 1.0 C23 A:AB41226 2.7 30.5 1.0 C7 A:AB41226 2.8 25.0 1.0 O A:ASN106 3.3 22.8 1.0 CB A:ASN106 3.5 22.1 1.0 O A:HOH2160 3.6 35.1 1.0 O A:HOH2162 3.6 24.2 1.0 O A:HOH2165 3.7 23.8 1.0 CG A:ASN106 3.8 24.6 1.0 O A:HOH2184 3.8 25.6 1.0 CA A:ASN106 3.8 22.4 1.0 O A:HOH2159 3.9 21.5 1.0 C A:ASN106 3.9 22.5 1.0 C29 A:AB41226 3.9 18.0 1.0 O A:HOH2183 3.9 22.5 1.0 C19 A:AB41226 4.0 27.6 1.0 C2 A:AB41226 4.1 26.1 1.0 OD1 A:ASN106 4.1 22.6 1.0 ND2 A:ASN106 4.3 24.0 1.0 C10 A:AB41226 4.5 29.2 1.0 C27 A:AB41226 4.7 17.9 1.0 C30 A:AB41226 4.9 19.5 1.0 O A:GLY135 4.9 20.1 1.0 O A:HOH2077 4.9 14.3 1.0

Chlorine binding site 3 out of 4 in the Structure-Based Discovery of A New Class of HSP90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure-Based Discovery of A New Class of HSP90 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1226 b:61.6 occ:1.00 CL22 B:AB41226 0.0 61.6 1.0 C10 B:AB41226 1.7 60.2 1.0 C19 B:AB41226 2.6 62.4 1.0 C2 B:AB41226 2.8 57.4 1.0 OD2 B:ASP54 3.0 36.6 1.0 N5 B:AB41226 3.3 53.4 1.0 CB B:ASP54 3.4 25.2 1.0 S1 B:AB41226 3.4 53.4 1.0 O9 B:AB41226 3.5 51.9 1.0 CG B:ASP54 3.6 31.2 1.0 O B:HOH2065 3.7 30.4 1.0 C23 B:AB41226 3.9 63.8 1.0 OD1 B:ASN51 4.0 24.7 1.0 C12 B:AB41226 4.0 50.9 1.0 C7 B:AB41226 4.1 60.1 1.0 C14 B:AB41226 4.1 50.9 1.0 CA B:ASN51 4.3 21.8 1.0 O B:ASN51 4.4 20.1 1.0 C20 B:AB41226 4.5 63.3 1.0 CG B:ASN51 4.5 23.0 1.0 CB B:ASN51 4.8 22.4 1.0 CA B:ASP54 4.8 24.1 1.0 OD1 B:ASP54 4.9 35.2 1.0 O8 B:AB41226 4.9 50.9 1.0 C B:ASN51 4.9 21.3 1.0

Chlorine binding site 4 out of 4 in the Structure-Based Discovery of A New Class of HSP90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure-Based Discovery of A New Class of HSP90 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1226 b:67.1 occ:1.00 CL24 B:AB41226 0.0 67.1 1.0 C20 B:AB41226 1.7 63.3 1.0 CG2 B:THR109 1.9 47.7 1.0 C23 B:AB41226 2.6 63.8 1.0 C7 B:AB41226 2.8 60.1 1.0 ND2 B:ASN106 3.2 41.1 1.0 CB B:THR109 3.3 48.2 1.0 O B:ASN106 3.4 40.0 1.0 C29 B:AB41226 3.7 45.0 1.0 OG1 B:THR109 3.7 48.4 1.0 O B:THR109 3.9 47.9 1.0 C19 B:AB41226 3.9 62.4 1.0 O B:HOH2140 3.9 24.4 1.0 CG B:ASN106 3.9 40.2 1.0 O B:GLY135 4.0 25.9 1.0 C2 B:AB41226 4.1 57.4 1.0 O B:HOH2138 4.1 34.8 1.0 C30 B:AB41226 4.3 48.3 1.0 C B:ASN106 4.4 42.1 1.0 CA B:THR109 4.5 47.4 1.0 OD1 B:ASN106 4.5 37.6 1.0 C10 B:AB41226 4.5 60.2 1.0 CB B:ASN106 4.6 42.0 1.0 C27 B:AB41226 4.6 44.7 1.0 C B:THR109 4.6 47.5 1.0 CA B:ASN106 4.8 41.6 1.0 N B:THR109 4.9 47.6 1.0

X.Barril, P.Brough, M.Drysdale, R.E.Hubbard, A.Massey, A.Surgenor, L.Wright. Structure-Based Discovery of A New Class of HSP90 Inhibitors. Bioorg.Med.Chem.Lett. V. 15 5187 2005.
ISSN: ISSN 0960-894X
PubMed: 16202589
DOI: 10.1016/J.BMCL.2005.08.092