Chlorine in PDB 2yed: HSP90 Inhibitors and Drugs From Fragment and Virtual Screening

The structure of HSP90 Inhibitors and Drugs From Fragment and Virtual Screening, PDB code: 2yed was solved by S.D.Roughley, R.E.Hubbard, L.M.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.94 / 2.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.326, 89.194, 99.888, 90.00, 90.00, 90.00
R / Rfree (%)	20.564 / 25.778

The binding sites of Chlorine atom in the HSP90 Inhibitors and Drugs From Fragment and Virtual Screening (pdb code 2yed). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the HSP90 Inhibitors and Drugs From Fragment and Virtual Screening, PDB code: 2yed:

Chlorine binding site 1 out of 1 in the HSP90 Inhibitors and Drugs From Fragment and Virtual Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HSP90 Inhibitors and Drugs From Fragment and Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1224 b:48.6 occ:1.00 ND2 A:ASN79 3.6 22.7 1.0 OD1 A:ASN79 3.8 29.8 1.0 CE1 A:HIS77 4.1 31.7 1.0 CG A:ASN79 4.1 26.0 1.0 NE2 A:HIS77 4.2 33.2 1.0 ND1 A:HIS77 4.3 34.4 1.0 O A:HOH2039 4.3 43.1 1.0 O A:HOH2088 4.4 29.5 1.0 CD2 A:HIS77 4.5 32.4 1.0 CG A:HIS77 4.6 29.1 1.0 OG1 A:THR219 4.8 26.4 1.0 O A:HOH2087 4.9 40.6 1.0 CZ A:PHE221 4.9 22.4 1.0 OE1 A:GLU75 4.9 54.5 1.0 CE1 A:PHE221 5.0 20.8 1.0

S.D.Roughley, R.E.Hubbard. How Well Can Fragments Explore Accessed Chemical Space? A Case Study From Heat Shock Protein 90. J.Med.Chem. V. 54 3989 2011.
ISSN: ISSN 0022-2623
PubMed: 21561141
DOI: 10.1021/JM200350G