Chlorine in PDB 2bre: Structure of A HSP90 Inhibitor Bound to the N-Terminus of Yeast HSP90.

The structure of Structure of A HSP90 Inhibitor Bound to the N-Terminus of Yeast HSP90., PDB code: 2bre was solved by S.M.Roe, L.H.Pearl, C.Prodromou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.700, 112.620, 114.390, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 25.6

The binding sites of Chlorine atom in the Structure of A HSP90 Inhibitor Bound to the N-Terminus of Yeast HSP90. (pdb code 2bre). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of A HSP90 Inhibitor Bound to the N-Terminus of Yeast HSP90., PDB code: 2bre:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of A HSP90 Inhibitor Bound to the N-Terminus of Yeast HSP90.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A HSP90 Inhibitor Bound to the N-Terminus of Yeast HSP90. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1214 b:25.2 occ:1.00 CL9 A:KJ21214 0.0 25.2 1.0 C2 A:KJ21214 1.7 23.5 1.0 C6 A:KJ21214 2.7 23.8 1.0 C1 A:KJ21214 2.7 23.9 1.0 O8 A:KJ21214 3.1 18.7 1.0 ND2 A:ASN37 3.4 19.7 1.0 CD1 A:PHE124 3.4 18.3 1.0 CD2 A:LEU93 3.9 20.6 1.0 CG A:PHE124 3.9 17.6 1.0 CB A:PHE124 4.0 17.9 1.0 C5 A:KJ21214 4.0 21.0 1.0 C3 A:KJ21214 4.0 20.9 1.0 CE1 A:PHE124 4.2 18.3 1.0 CG A:ASN37 4.3 21.5 1.0 CB A:ASN37 4.4 22.9 1.0 C4 A:KJ21214 4.5 23.6 1.0 O A:HOH2075 4.9 23.5 1.0 CD2 A:PHE124 4.9 18.4 1.0 CA A:PHE124 5.0 18.4 1.0

Chlorine binding site 2 out of 2 in the Structure of A HSP90 Inhibitor Bound to the N-Terminus of Yeast HSP90.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A HSP90 Inhibitor Bound to the N-Terminus of Yeast HSP90. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1220 b:21.7 occ:1.00 CL9 B:KJ21220 0.0 21.7 1.0 C2 B:KJ21220 1.7 19.8 1.0 C6 B:KJ21220 2.6 19.4 1.0 C1 B:KJ21220 2.7 19.1 1.0 O8 B:KJ21220 3.1 19.1 1.0 ND2 B:ASN37 3.4 21.1 1.0 CD1 B:PHE124 3.4 17.5 1.0 CG B:PHE124 3.8 18.8 1.0 CD2 B:LEU93 3.9 20.9 1.0 CB B:PHE124 4.0 16.7 1.0 C5 B:KJ21220 4.0 20.0 1.0 C3 B:KJ21220 4.0 18.4 1.0 CE1 B:PHE124 4.1 17.6 1.0 CG B:ASN37 4.3 23.5 1.0 CB B:ASN37 4.4 20.9 1.0 C4 B:KJ21220 4.5 20.7 1.0 O B:HOH2037 4.6 43.0 1.0 O B:HOH2077 4.8 18.6 1.0 CD2 B:PHE124 4.8 17.6 1.0 CE B:MET84 4.9 19.2 1.0

K.M.Cheung, T.P.Matthews, K.James, M.G.Rowlands, K.J.Boxall, S.Y.Sharp, A.Maloney, S.M.Roe, C.Prodromou, L.H.Pearl, G.W.Aherne, E.Mcdonald, P.Workman. The Identification, Synthesis, Protein Crystal Structure and in Vitro Biochemical Evaluation of A New 3,4-Diarylpyrazole Class of HSP90 Inhibitors. Bioorg. Med. Chem. Lett. V. 15 3338 2005.
ISSN: ISSN 0960-894X
PubMed: 15955698
DOI: 10.1016/J.BMCL.2005.05.046