Chlorine in PDB 2byi: 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides As Inhibitors of the HSP90 Molecular Chaperone

The structure of 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides As Inhibitors of the HSP90 Molecular Chaperone, PDB code: 2byi was solved by P.A.Brough, X.Barril, M.Beswick, B.W.Dymock, M.J.Drysdale, L.Wright, K.Grant, A.Massey, A.Surgenor, P.Workman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.80 / 1.6
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.296, 44.049, 54.176, 90.00, 115.28, 90.00
R / Rfree (%)	19.5 / 24.2

The binding sites of Chlorine atom in the 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides As Inhibitors of the HSP90 Molecular Chaperone (pdb code 2byi). 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 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides As Inhibitors of the HSP90 Molecular Chaperone, PDB code: 2byi:

Chlorine binding site 1 out of 1 in the 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides As Inhibitors of the HSP90 Molecular Chaperone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides As Inhibitors of the HSP90 Molecular Chaperone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1226 b:26.4 occ:1.00 CL1 A:2DD1226 0.0 26.4 1.0 C1 A:2DD1226 1.8 24.3 1.0 C6 A:2DD1226 2.7 22.6 1.0 C2 A:2DD1226 2.7 24.2 1.0 O2 A:2DD1226 3.0 25.3 1.0 CD1 A:PHE138 3.4 20.8 1.0 O A:HOH2072 3.5 30.8 1.0 C12 A:2DD1226 3.8 28.8 1.0 CD2 A:LEU107 3.9 31.0 1.0 C13 A:2DD1226 3.9 27.2 1.0 ND2 A:ASN51 4.0 23.3 1.0 CE1 A:PHE138 4.0 23.2 1.0 C5 A:2DD1226 4.0 22.1 1.0 CG A:PHE138 4.0 22.1 1.0 C3 A:2DD1226 4.0 22.8 1.0 CB A:PHE138 4.2 21.6 1.0 CB A:ASN51 4.4 23.8 1.0 CD1 A:LEU107 4.5 27.7 1.0 C4 A:2DD1226 4.5 22.4 1.0 CG A:ASN51 4.6 25.7 1.0 C11 A:2DD1226 4.6 25.2 1.0 CG A:LEU107 4.7 28.2 1.0 N3 A:2DD1226 4.8 26.2 1.0 C14 A:2DD1226 4.9 26.7 1.0 CE A:MET98 5.0 24.0 1.0

P.A.Brough, X.Barril, M.Beswick, B.W.Dymock, M.J.Drysdale, L.Wright, K.Grant, A.Massey, A.Surgenor, P.Workman. 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4- Carboxamides As Inhibitors of the HSP90 Molecular Chaperone. Bioorg.Med.Chem.Lett. V. 15 5197 2005.
ISSN: ISSN 0960-894X
PubMed: 16213716
DOI: 10.1016/J.BMCL.2005.08.091