Chlorine in PDB 3hek: HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium

The structure of HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium, PDB code: 3hek 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)	19.98 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.083, 80.160, 117.434, 90.00, 90.00, 90.00
R / Rfree (%)	26.8 / 23.8

The structure of HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium (pdb code 3hek). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium, PDB code: 3hek:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium


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 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:22.1 occ:1.00 CL9 A:BD0901 0.0 22.1 1.0 C8 A:BD0901 1.7 21.4 1.0 C7 A:BD0901 2.7 20.8 1.0 C2 A:BD0901 2.7 21.2 1.0 O1 A:BD0901 3.1 22.6 1.0 CD1 A:PHE138 3.4 21.1 1.0 ND2 A:ASN51 3.6 20.3 1.0 CG A:PHE138 3.9 20.1 1.0 CB A:PHE138 4.0 20.1 1.0 C6 A:BD0901 4.0 20.4 1.0 C3 A:BD0901 4.1 21.4 1.0 CE1 A:PHE138 4.2 21.2 1.0 C23 A:BD0901 4.4 24.3 1.0 CG A:ASN51 4.5 23.6 1.0 CD1 A:LEU107 4.5 33.0 1.0 C4 A:BD0901 4.6 20.6 1.0 CB A:ASN51 4.6 21.3 1.0 O A:HOH250 4.8 24.1 1.0 CD2 A:PHE138 4.9 20.8 1.0 C29 A:BD0901 4.9 26.4 1.0 C30 A:BD0901 5.0 24.7 1.0 C24 A:BD0901 5.0 24.4 1.0 CE A:MET98 5.0 16.9 1.0 CD2 A:LEU107 5.0 33.1 1.0

Chlorine binding site 2 out of 2 in the HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HSP90 N-Terminal Domain in Complex with 1-{4-[(2R)-1-(5-Chloro-2,4- Dihydroxybenzoyl)Pyrrolidin-2-Yl]Benzyl}-3,3-Difluoropyrrolidinium within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:23.5 occ:1.00 CL9 B:BD0901 0.0 23.5 1.0 C8 B:BD0901 1.7 22.1 1.0 C7 B:BD0901 2.7 22.4 1.0 C2 B:BD0901 2.7 22.6 1.0 O1 B:BD0901 3.0 21.8 1.0 ND2 B:ASN51 3.4 25.0 1.0 CD1 B:PHE138 3.5 23.0 1.0 CG B:PHE138 3.9 21.4 1.0 CB B:PHE138 4.0 20.5 1.0 C6 B:BD0901 4.0 21.4 1.0 C3 B:BD0901 4.1 21.3 1.0 CD2 B:LEU107 4.2 25.8 1.0 CE1 B:PHE138 4.2 21.7 1.0 CG B:ASN51 4.3 25.8 1.0 CB B:ASN51 4.5 24.0 1.0 C23 B:BD0901 4.6 30.3 1.0 C4 B:BD0901 4.6 18.8 1.0 O B:HOH241 4.7 23.8 1.0 CD1 B:LEU107 4.8 19.8 1.0 CD2 B:PHE138 4.9 21.3 1.0 CG B:LEU107 4.9 21.2 1.0 C29 B:BD0901 5.0 29.3 1.0 C20 B:BD0901 5.0 30.4 1.0

S.Cho-Schultz, M.J.Patten, B.Huang, J.Elleraas, K.S.Gajiwala, M.J.Hickey, J.Wang, P.P.Mehta, P.Kang, M.R.Gehring, P.P.Kung, S.C.Sutton. Solution-Phase Parallel Synthesis of HSP90 Inhibitors J.Comb.Chem. V. 11 860.
ISSN: ISSN 1520-4766
PubMed: 19583220
DOI: 10.1021/CC900056D