Chlorine in PDB 7k9v: Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00452

The structure of Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00452, PDB code: 7k9v 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)	29.29 / 1.91
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	145.562, 44.289, 78, 90, 104.36, 90
R / Rfree (%)	16.4 / 19.4

The binding sites of Chlorine atom in the Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00452 (pdb code 7k9v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00452, PDB code: 7k9v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00452


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 BUCMD00452 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:71.2 occ:1.00 NH1 A:ARG78 3.3 45.8 1.0 NH1 A:ARG65 3.6 48.2 1.0 CD A:ARG65 3.7 39.6 1.0 NE A:ARG78 3.8 46.6 1.0 NH1 B:ARG65 4.0 53.8 1.0 CZ A:ARG78 4.0 53.9 1.0 CD1 A:ILE67 4.1 41.9 1.0 CG1 A:ILE67 4.1 42.9 1.0 CZ A:ARG65 4.6 49.8 1.0 NE A:ARG65 4.6 40.5 1.0 NH2 B:ARG65 4.6 54.0 1.0 CZ B:ARG65 4.7 58.6 1.0 CG A:ARG65 4.8 33.4 1.0

Chlorine binding site 2 out of 2 in the Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00452


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cryptococcus Neoformans HSP90 Nucleotide Binding Domain in Complex with BUCMD00452 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:73.6 occ:1.00 NH1 B:ARG78 3.4 54.9 1.0 NH1 B:ARG65 3.6 53.8 1.0 CD B:ARG65 3.9 40.3 1.0 NH1 A:ARG65 4.0 48.2 1.0 NE B:ARG78 4.0 51.9 1.0 CD1 B:ILE67 4.1 45.2 1.0 CZ B:ARG78 4.1 60.5 1.0 CG1 B:ILE67 4.2 46.2 1.0 O A:HOH579 4.4 64.7 1.0 CZ B:ARG65 4.6 58.6 1.0 NE B:ARG65 4.7 46.2 1.0 NH2 A:ARG65 4.7 47.7 1.0 CZ A:ARG65 4.8 49.8 1.0 O B:HOH489 4.8 67.3 1.0 O B:HOH524 4.9 63.0 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