Chlorine in PDB 3k98: HSP90 N-Terminal Domain in Complex with (1R)-2-(5-Chloro-2,4- Dihydroxybenzoyl)-N-Ethylisoindoline-1-Carboxamide

The structure of HSP90 N-Terminal Domain in Complex with (1R)-2-(5-Chloro-2,4- Dihydroxybenzoyl)-N-Ethylisoindoline-1-Carboxamide, PDB code: 3k98 was solved by K.S.Gajiwala, J.F.Davies Ii, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.57 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.986, 80.052, 118.091, 90.00, 90.00, 90.00
R / Rfree (%)	25.8 / 26.4

The binding sites of Chlorine atom in the HSP90 N-Terminal Domain in Complex with (1R)-2-(5-Chloro-2,4- Dihydroxybenzoyl)-N-Ethylisoindoline-1-Carboxamide (pdb code 3k98). 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 (1R)-2-(5-Chloro-2,4- Dihydroxybenzoyl)-N-Ethylisoindoline-1-Carboxamide, PDB code: 3k98:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the HSP90 N-Terminal Domain in Complex with (1R)-2-(5-Chloro-2,4- Dihydroxybenzoyl)-N-Ethylisoindoline-1-Carboxamide


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 (1R)-2-(5-Chloro-2,4- Dihydroxybenzoyl)-N-Ethylisoindoline-1-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:28.0 occ:1.00 CL1 A:1RC901 0.0 28.0 1.0 C12 A:1RC901 1.7 23.9 1.0 C11 A:1RC901 2.7 23.3 1.0 C13 A:1RC901 2.7 26.5 1.0 O2 A:1RC901 3.0 23.8 1.0 CD1 A:PHE138 3.5 26.6 1.0 ND2 A:ASN51 3.6 30.3 1.0 C18 A:1RC901 3.9 24.6 1.0 C10 A:1RC901 4.0 24.3 1.0 C14 A:1RC901 4.0 24.9 1.0 CE1 A:PHE138 4.1 25.3 1.0 CG A:PHE138 4.1 25.9 1.0 CD2 A:LEU107 4.1 31.8 1.0 CB A:PHE138 4.3 27.4 1.0 CD1 A:LEU107 4.4 31.3 1.0 O4 A:1RC901 4.5 21.9 1.0 C15 A:1RC901 4.5 23.9 1.0 CG A:ASN51 4.6 28.0 1.0 CB A:ASN51 4.7 27.9 1.0 CG A:LEU107 4.7 31.7 1.0 CD2 A:LEU48 4.8 21.0 1.0 C16 A:1RC901 4.9 24.6 1.0 CG2 A:VAL186 4.9 22.0 1.0 C17 A:1RC901 4.9 27.8 1.0 CE A:MET98 5.0 25.6 1.0

Chlorine binding site 2 out of 2 in the HSP90 N-Terminal Domain in Complex with (1R)-2-(5-Chloro-2,4- Dihydroxybenzoyl)-N-Ethylisoindoline-1-Carboxamide


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 (1R)-2-(5-Chloro-2,4- Dihydroxybenzoyl)-N-Ethylisoindoline-1-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:29.4 occ:1.00 CL1 B:1RC901 0.0 29.4 1.0 C12 B:1RC901 1.7 28.5 1.0 C11 B:1RC901 2.7 27.4 1.0 C13 B:1RC901 2.7 28.2 1.0 O2 B:1RC901 3.0 28.6 1.0 CD1 B:PHE138 3.4 26.6 1.0 ND2 B:ASN51 3.7 34.6 1.0 C18 B:1RC901 3.8 22.9 1.0 CG B:PHE138 4.0 27.8 1.0 C10 B:1RC901 4.0 27.1 1.0 CE1 B:PHE138 4.0 26.6 1.0 C14 B:1RC901 4.0 28.2 1.0 CD2 B:LEU107 4.1 31.7 1.0 CB B:PHE138 4.2 26.0 1.0 C15 B:1RC901 4.5 27.0 1.0 CD1 B:LEU107 4.6 30.8 1.0 CG B:ASN51 4.6 34.4 1.0 CB B:ASN51 4.7 32.0 1.0 CG B:LEU107 4.7 32.4 1.0 O4 B:1RC901 4.7 32.0 1.0 C17 B:1RC901 4.8 24.6 1.0 CE B:MET98 4.9 19.7 1.0 C16 B:1RC901 4.9 27.8 1.0 CD2 B:PHE138 4.9 28.0 1.0 CZ B:PHE138 5.0 27.2 1.0 N2 B:1RC901 5.0 25.2 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