Chlorine in PDB 3nmq: HSP90B N-Terminal Domain in Complex with EC44, A Pyrrolo-Pyrimidine Methoxypyridine Inhibitor

The structure of HSP90B N-Terminal Domain in Complex with EC44, A Pyrrolo-Pyrimidine Methoxypyridine Inhibitor, PDB code: 3nmq was solved by J.W.Arndt, T.J.Yun, E.K.Harning, K.Giza, D.Rabah, P.Li, D.Luchetti, J.Shi, A.Manning, M.R.Kehry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.515, 90.048, 95.182, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 26.7

The binding sites of Chlorine atom in the HSP90B N-Terminal Domain in Complex with EC44, A Pyrrolo-Pyrimidine Methoxypyridine Inhibitor (pdb code 3nmq). 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 HSP90B N-Terminal Domain in Complex with EC44, A Pyrrolo-Pyrimidine Methoxypyridine Inhibitor, PDB code: 3nmq:

Chlorine binding site 1 out of 1 in the HSP90B N-Terminal Domain in Complex with EC44, A Pyrrolo-Pyrimidine Methoxypyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HSP90B N-Terminal Domain in Complex with EC44, A Pyrrolo-Pyrimidine Methoxypyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:44.7 occ:1.00 CL A:7PP1 0.0 44.7 1.0 C1 A:7PP1 1.8 26.6 1.0 N5 A:7PP1 2.7 28.7 1.0 C2 A:7PP1 2.7 26.6 1.0 C4 A:7PP1 3.2 25.5 1.0 O A:GLY97 3.3 16.1 1.0 C3 A:7PP1 3.3 25.4 1.0 CG2 A:ILE96 3.3 15.4 1.0 C5 A:7PP1 3.5 27.8 1.0 O A:HOH242 3.6 11.2 1.0 C A:GLY97 3.6 14.3 1.0 CB A:ALA55 3.8 13.8 1.0 N A:GLY97 3.8 13.7 1.0 O1 A:7PP1 3.9 40.6 1.0 CG A:MET98 3.9 12.4 1.0 CA A:GLY97 4.0 14.8 1.0 C21 A:7PP1 4.0 28.2 1.0 C20 A:7PP1 4.0 25.6 1.0 N A:MET98 4.4 14.4 1.0 C6 A:7PP1 4.5 31.6 1.0 OG1 A:THR184 4.5 20.4 1.0 N3 A:7PP1 4.5 24.2 1.0 O A:HOH263 4.6 26.4 1.0 CE A:MET98 4.6 17.6 1.0 C10 A:7PP1 4.6 24.0 1.0 CA A:ALA55 4.6 14.9 1.0 C A:ILE96 4.7 14.8 1.0 SD A:MET98 4.7 16.5 1.0 C7 A:7PP1 4.8 36.8 1.0 CB A:ILE96 4.8 16.4 1.0 CA A:MET98 4.8 14.7 1.0 CB A:MET98 4.9 13.1 1.0 N A:ILE96 4.9 14.9 1.0 N1 A:7PP1 5.0 26.7 1.0

T.J.Yun, E.K.Harning, K.Giza, D.Rabah, P.Li, J.W.Arndt, D.Luchetti, M.A.Biamonte, J.Shi, K.Lundgren, A.Manning, M.R.Kehry. EC144, A Synthetic Inhibitor of Heat Shock Protein 90, Blocks Innate and Adaptive Immune Responses in Models of Inflammation and Autoimmunity. J.Immunol. V. 186 563 2011.
ISSN: ISSN 0022-1767
PubMed: 21131419
DOI: 10.4049/JIMMUNOL.1000222