Chlorine in PDB 3qdd: HSP90A N-Terminal Domain in Complex with BIIB021

The structure of HSP90A N-Terminal Domain in Complex with BIIB021, PDB code: 3qdd was solved by J.W.Arndt, M.A.Biamonte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.63 / 1.79
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.625, 91.064, 99.205, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.9

The binding sites of Chlorine atom in the HSP90A N-Terminal Domain in Complex with BIIB021 (pdb code 3qdd). 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 HSP90A N-Terminal Domain in Complex with BIIB021, PDB code: 3qdd:

Chlorine binding site 1 out of 1 in the HSP90A N-Terminal Domain in Complex with BIIB021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HSP90A N-Terminal Domain in Complex with BIIB021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl999 b:10.4 occ:0.25 CL6 A:94M999 0.0 10.4 0.2 C6 A:94M999 1.8 18.1 1.0 N1 A:94M999 2.7 18.2 1.0 C5 A:94M999 2.7 16.8 1.0 O A:GLY97 3.0 19.6 1.0 N7 A:94M999 3.3 19.1 1.0 O A:HOH273 3.4 19.1 1.0 CG2 A:ILE96 3.5 20.8 1.0 C A:GLY97 3.5 19.6 1.0 O A:HOH320 3.5 30.0 1.0 O A:HOH350 3.5 29.9 1.0 N A:GLY97 3.6 19.4 1.0 CB A:ALA55 3.6 19.2 1.0 CA A:GLY97 3.8 19.5 1.0 CG A:MET98 3.9 20.8 1.0 C2 A:94M999 3.9 17.7 1.0 O A:HOH318 3.9 25.3 1.0 C4 A:94M999 4.0 17.9 1.0 O A:HOH242 4.3 25.4 1.0 N A:MET98 4.3 19.8 1.0 N3 A:94M999 4.5 17.2 1.0 OG1 A:THR184 4.5 19.6 1.0 C A:ILE96 4.5 19.2 1.0 CA A:ALA55 4.6 19.7 1.0 C8 A:94M999 4.6 14.1 0.5 SD A:MET98 4.7 19.8 1.0 N A:ILE96 4.8 19.2 1.0 CB A:ILE96 4.8 18.6 1.0 CA A:MET98 4.8 19.9 1.0 N2 A:94M999 4.9 18.8 1.0 N9 A:94M999 4.9 18.0 1.0 CA A:ILE96 4.9 20.1 1.0 CB A:MET98 5.0 20.6 1.0 CE A:MET98 5.0 21.4 1.0

J.Shi, R.Van De Water, K.Hong, R.B.Lamer, K.W.Weichert, C.M.Sandoval, S.R.Kasibhatla, M.F.Boehm, J.Chao, K.Lundgren, N.Timple, R.Lough, G.Ibanez, C.Boykin, F.J.Burrows, M.R.Kehry, T.J.Yun, E.K.Harning, C.Ambrose, J.Thompson, S.A.Bixler, A.Dunah, P.Snodgrass-Belt, J.Arndt, I.J.Enyedy, P.Li, V.S.Hong, A.Mckenzie, M.A.Biamonte. EC144 Is A Potent Inhibitor of the Heat Shock Protein 90. J.Med.Chem. V. 55 7786 2012.
ISSN: ISSN 0022-2623
PubMed: 22938030
DOI: 10.1021/JM300810X