Chlorine in PDB 7k9w: Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00461

The structure of Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00461, PDB code: 7k9w was solved by D.A.Kuntz, G.G.Prive, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.48 / 2.13
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	145.503, 44.953, 77.542, 90, 103.62, 90
R / Rfree (%)	19 / 21.2

The binding sites of Chlorine atom in the Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00461 (pdb code 7k9w). 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 Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00461, PDB code: 7k9w:

Chlorine binding site 1 out of 1 in the Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00461


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00461 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:72.5 occ:1.00 N A:LYS70 3.3 51.0 1.0 O A:PRO68 3.7 47.6 1.0 O A:HOH416 3.7 49.9 1.0 CA A:ASN69 3.7 45.2 1.0 CG A:LYS70 3.8 55.0 1.0 CB A:LYS70 4.0 52.2 1.0 C A:ASN69 4.0 50.6 1.0 C A:PRO68 4.1 50.7 1.0 N A:ASN69 4.2 47.5 1.0 CD A:LYS70 4.2 61.6 1.0 CA A:LYS70 4.2 53.1 1.0 O A:HOH449 4.5 61.6 1.0 OG1 A:THR210 4.5 53.1 1.0 CB A:THR210 4.7 55.1 1.0 CE A:LYS70 4.7 65.7 1.0 O A:HOH452 4.9 49.7 1.0 CB A:ASN69 5.0 42.9 1.0

P.T.Marcyk, E.V.Leblanc, D.A.Kuntz, A.Xue, F.Ortiz, R.Trilles, S.Bengtson, T.M.G.Kenney, D.S.Huang, N.Robbins, N.S.Williams, D.J.Krysan, G.G.Prive, L.Whitesell, L.E.Cowen, L.E.Brown. Fungal-Selective Resorcylate Aminopyrazole HSP90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights Into the Structural Origins of Cryptococcal Selectivity. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33444025
DOI: 10.1021/ACS.JMEDCHEM.0C01777