Chlorine in PDB 2xhr: Structure of HSP90 with Small Molecule Inhibitor Bound

The structure of Structure of HSP90 with Small Molecule Inhibitor Bound, PDB code: 2xhr was solved by C.W.Murray, M.G.Carr, O.Callaghan, G.Chessari, M.Congreve, S.Cowan, J.E.Coyle, R.Downham, E.Figueroa, M.Frederickson, B.Graham, R.Mcmenamin, M.A.Obrien, S.Patel, T.R.Phillips, G.Williams, A.J.Woodhead, A.J.A.Woolford, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.20 / 2.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.652, 89.559, 99.181, 90.00, 90.00, 90.00
R / Rfree (%)	25.06 / 30.36

The binding sites of Chlorine atom in the Structure of HSP90 with Small Molecule Inhibitor Bound (pdb code 2xhr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of HSP90 with Small Molecule Inhibitor Bound, PDB code: 2xhr:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of HSP90 with Small Molecule Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of HSP90 with Small Molecule Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:63.4 occ:1.00 CL5 A:C0P1001 0.0 63.4 1.0 C4 A:C0P1001 1.7 53.8 1.0 N3 A:C0P1001 2.6 48.6 1.0 C6 A:C0P1001 2.7 52.1 1.0 O A:HOH2058 2.9 33.5 1.0 O A:GLY97 3.3 43.1 1.0 N A:GLY97 3.6 42.7 1.0 C A:GLY97 3.6 43.1 1.0 CB A:ALA55 3.6 38.7 1.0 CA A:GLY97 3.8 42.1 1.0 C2 A:C0P1001 3.9 39.2 1.0 CG2 A:ILE96 3.9 46.7 1.0 OG1 A:THR184 3.9 37.4 1.0 C7 A:C0P1001 3.9 46.1 1.0 CG A:MET98 3.9 42.3 1.0 N8 A:C0P1001 4.4 40.1 1.0 N A:MET98 4.5 40.1 1.0 CE A:MET98 4.5 39.7 1.0 C A:ILE96 4.6 45.5 1.0 CA A:ALA55 4.7 38.9 1.0 SD A:MET98 4.8 44.9 1.0 N1 A:C0P1001 4.9 35.1 1.0 O A:HOH2012 4.9 48.8 1.0 N A:ILE96 5.0 43.2 1.0 CB A:THR184 5.0 36.7 1.0

Chlorine binding site 2 out of 3 in the Structure of HSP90 with Small Molecule Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of HSP90 with Small Molecule Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:46.7 occ:1.00 CL23 A:C0P1001 0.0 46.7 1.0 C22 A:C0P1001 1.7 44.2 1.0 C24 A:C0P1001 2.7 43.3 1.0 C11 A:C0P1001 2.8 43.8 1.0 O12 A:C0P1001 2.9 51.4 1.0 CB A:PHE138 3.6 32.9 1.0 CD1 A:LEU107 3.8 59.2 1.0 CG A:PHE138 3.9 35.6 1.0 CE2 A:TYR139 3.9 39.7 1.0 C21 A:C0P1001 3.9 60.3 1.0 O A:HOH2044 3.9 41.3 1.0 CD2 A:PHE138 4.0 36.8 1.0 C25 A:C0P1001 4.0 42.4 1.0 OH A:TYR139 4.0 49.0 1.0 C10 A:C0P1001 4.0 40.3 1.0 CZ A:TYR139 4.2 45.7 1.0 CA A:LEU107 4.3 56.9 1.0 C13 A:C0P1001 4.4 55.1 1.0 C9 A:C0P1001 4.6 42.1 1.0 N A:LEU107 4.6 57.3 1.0 CG A:LEU107 4.7 59.8 1.0 C20 A:C0P1001 4.7 64.4 1.0 CD2 A:TYR139 4.8 38.6 1.0 CB A:LEU107 4.9 56.5 1.0 C A:ASN106 4.9 62.5 1.0 CD1 A:PHE138 4.9 36.8 1.0 CE2 A:PHE138 4.9 36.7 1.0 CD2 A:LEU107 4.9 63.0 1.0 C14 A:C0P1001 4.9 59.5 1.0 N15 A:C0P1001 5.0 57.0 1.0 O A:GLY135 5.0 47.7 1.0 CA A:PHE138 5.0 32.4 1.0

Chlorine binding site 3 out of 3 in the Structure of HSP90 with Small Molecule Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of HSP90 with Small Molecule Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:46.5 occ:1.00 CL26 A:C0P1001 0.0 46.5 1.0 C25 A:C0P1001 1.7 42.4 1.0 C24 A:C0P1001 2.7 43.3 1.0 C9 A:C0P1001 2.7 42.1 1.0 C7 A:C0P1001 3.1 46.1 1.0 N8 A:C0P1001 3.3 40.1 1.0 CE A:MET98 3.6 39.7 1.0 O A:HOH2013 3.7 35.5 1.0 CD1 A:PHE138 3.8 36.8 1.0 CE1 A:PHE138 3.8 36.9 1.0 CG1 A:VAL150 3.9 33.5 1.0 C22 A:C0P1001 4.0 44.2 1.0 C10 A:C0P1001 4.0 40.3 1.0 C6 A:C0P1001 4.1 52.1 1.0 CD1 A:LEU107 4.2 59.2 1.0 CG2 A:VAL150 4.3 33.5 1.0 C2 A:C0P1001 4.3 39.2 1.0 CG2 A:VAL186 4.3 38.1 1.0 CD2 A:LEU107 4.4 63.0 1.0 CG2 A:THR184 4.4 33.6 1.0 SD A:MET98 4.5 44.9 1.0 CG A:PHE138 4.5 35.6 1.0 C11 A:C0P1001 4.5 43.8 1.0 CZ A:PHE138 4.6 35.2 1.0 CB A:VAL150 4.7 34.9 1.0 C4 A:C0P1001 4.9 53.8 1.0 CG A:LEU107 4.9 59.8 1.0 N1 A:C0P1001 5.0 35.1 1.0

C.W.Murray, M.G.Carr, O.Callaghan, G.Chessari, M.Congreve, S.Cowan, J.E.Coyle, R.Downham, E.Figueroa, M.Frederickson, B.Graham, R.Mcmenamin, M.A.O'brien, S.Patel, T.R.Phillips, G.Williams, A.J.Woodhead, A.J.A.Woolford. Fragment-Based Drug Discovery Applied to HSP90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem. V. 53 5942 2010.
ISSN: ISSN 0022-2623
PubMed: 20718493
DOI: 10.1021/JM100059D