Chlorine in PDB 2ccs: Human HSP90 with 4-Chloro-6-(4-Piperazin-1-Yl-1H-Pyrazol-3-Yl)- Benzene-1,2-Diol

The structure of Human HSP90 with 4-Chloro-6-(4-Piperazin-1-Yl-1H-Pyrazol-3-Yl)- Benzene-1,2-Diol, PDB code: 2ccs was solved by X.Barril, M.C.Beswick, A.Collier, M.J.Drysdale, B.W.Dymock, A.Fink, K.Grant, R.Howes, A.M.Jordan, A.Massey, A.Surgenor, J.Wayne, P.Workman, L.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.94 / 1.79
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	64.978, 88.406, 99.974, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 27.7

The binding sites of Chlorine atom in the Human HSP90 with 4-Chloro-6-(4-Piperazin-1-Yl-1H-Pyrazol-3-Yl)- Benzene-1,2-Diol (pdb code 2ccs). 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 Human HSP90 with 4-Chloro-6-(4-Piperazin-1-Yl-1H-Pyrazol-3-Yl)- Benzene-1,2-Diol, PDB code: 2ccs:

Chlorine binding site 1 out of 1 in the Human HSP90 with 4-Chloro-6-(4-Piperazin-1-Yl-1H-Pyrazol-3-Yl)- Benzene-1,2-Diol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human HSP90 with 4-Chloro-6-(4-Piperazin-1-Yl-1H-Pyrazol-3-Yl)- Benzene-1,2-Diol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1224 b:48.4 occ:1.00 CL A:4BH1224 0.0 48.4 1.0 C1 A:4BH1224 1.8 46.2 1.0 C5 A:4BH1224 2.7 46.5 1.0 C2 A:4BH1224 2.7 46.8 1.0 O2 A:4BH1224 2.9 44.7 1.0 O A:HOH2192 3.2 54.7 1.0 CD1 A:PHE138 3.4 45.9 1.0 ND2 A:ASN51 3.6 48.1 1.0 CG A:PHE138 3.8 47.9 1.0 CB A:PHE138 3.9 44.1 1.0 C6 A:4BH1224 4.0 48.9 1.0 C3 A:4BH1224 4.1 49.1 1.0 CD2 A:LEU107 4.1 50.3 1.0 CE1 A:PHE138 4.2 44.5 1.0 CB A:LEU107 4.3 45.5 1.0 CG A:ASN51 4.4 47.0 1.0 CB A:ASN51 4.5 47.2 1.0 C4 A:4BH1224 4.5 48.0 1.0 CE A:MET98 4.7 46.5 1.0 CG A:LEU107 4.9 44.3 1.0 CA A:PHE138 4.9 44.3 1.0 O A:HOH2213 4.9 48.3 1.0 CD2 A:PHE138 4.9 47.0 1.0 O A:LEU107 4.9 44.9 1.0 CG2 A:VAL186 4.9 45.4 1.0

X.Barril, M.C.Beswick, A.Collier, M.J.Drysdale, B.W.Dymock, A.Fink, K.Grant, R.Howes, A.M.Jordan, A.Massey, A.Surgenor, J.Wayne, P.Workman, L.Wright. 4-Amino Derivatives of the HSP90 Inhibitor CCT018159. Bioorg. Med. Chem. Lett. V. 16 2543 2006.
ISSN: ISSN 0960-894X
PubMed: 16480864
DOI: 10.1016/J.BMCL.2006.01.099