Chlorine in PDB 3k97: HSP90 N-Terminal Domain in Complex with 4-Chloro-6-{[(2R)-2- (2-Methylphenyl)Pyrrolidin-1-Yl]Carbonyl}Benzene-1,3-Diol

The structure of HSP90 N-Terminal Domain in Complex with 4-Chloro-6-{[(2R)-2- (2-Methylphenyl)Pyrrolidin-1-Yl]Carbonyl}Benzene-1,3-Diol, PDB code: 3k97 was solved by K.S.Gajiwala, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.94 / 1.95
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.425, 87.476, 98.944, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 22.3

The binding sites of Chlorine atom in the HSP90 N-Terminal Domain in Complex with 4-Chloro-6-{[(2R)-2- (2-Methylphenyl)Pyrrolidin-1-Yl]Carbonyl}Benzene-1,3-Diol (pdb code 3k97). 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 N-Terminal Domain in Complex with 4-Chloro-6-{[(2R)-2- (2-Methylphenyl)Pyrrolidin-1-Yl]Carbonyl}Benzene-1,3-Diol, PDB code: 3k97:

Chlorine binding site 1 out of 1 in the HSP90 N-Terminal Domain in Complex with 4-Chloro-6-{[(2R)-2- (2-Methylphenyl)Pyrrolidin-1-Yl]Carbonyl}Benzene-1,3-Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HSP90 N-Terminal Domain in Complex with 4-Chloro-6-{[(2R)-2- (2-Methylphenyl)Pyrrolidin-1-Yl]Carbonyl}Benzene-1,3-Diol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:26.7 occ:1.00 CL1 A:4CD901 0.0 26.7 1.0 C14 A:4CD901 1.7 25.2 1.0 C13 A:4CD901 2.7 23.2 1.0 C15 A:4CD901 2.8 24.2 1.0 O2 A:4CD901 3.0 24.5 1.0 CD1 A:PHE138 3.4 23.7 1.0 ND2 A:ASN51 3.5 25.6 1.0 CG A:PHE138 3.9 25.0 1.0 CD2 A:LEU107 4.0 31.8 1.0 CB A:PHE138 4.0 22.2 1.0 C12 A:4CD901 4.0 23.8 1.0 C16 A:4CD901 4.1 23.3 1.0 CE1 A:PHE138 4.1 25.2 1.0 CD1 A:LEU107 4.5 28.6 1.0 CG A:ASN51 4.5 27.0 1.0 C17 A:4CD901 4.6 22.5 1.0 CB A:ASN51 4.6 22.6 1.0 CG A:LEU107 4.7 28.4 1.0 C9 A:4CD901 4.8 28.2 1.0 C8 A:4CD901 4.8 27.7 1.0 CD2 A:PHE138 4.9 26.3 1.0 C7 A:4CD901 4.9 29.1 1.0 C10 A:4CD901 4.9 27.5 1.0 C6 A:4CD901 5.0 26.6 1.0 C5 A:4CD901 5.0 26.4 1.0

P.P.Kung, B.Huang, G.Zhang, J.Z.Zhou, J.Wang, J.A.Digits, J.Skaptason, S.Yamazaki, D.Neul, M.Zientek, J.Elleraas, P.Mehta, M.J.Yin, M.J.Hickey, K.S.Gajiwala, C.Rodgers, J.F.Davies, M.R.Gehring. Dihydroxyphenylisoindoline Amides As Orally Bioavailable Inhibitors of the Heat Shock Protein 90 (HSP90) Molecular Chaperone. J.Med.Chem. V. 53 499 2010.
ISSN: ISSN 0022-2623
PubMed: 19908836
DOI: 10.1021/JM901209Q