Chlorine in PDB 4xit: Discovery of Novel Oxazepine and Diazepine Carboxamides As Two New Classes of Heat Shock Protein 90 Inhibitors

The structure of Discovery of Novel Oxazepine and Diazepine Carboxamides As Two New Classes of Heat Shock Protein 90 Inhibitors, PDB code: 4xit was solved by H.J.Zuccola, T.Neubert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.32 / 1.86
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.853, 91.333, 98.543, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.3

The binding sites of Chlorine atom in the Discovery of Novel Oxazepine and Diazepine Carboxamides As Two New Classes of Heat Shock Protein 90 Inhibitors (pdb code 4xit). 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 Discovery of Novel Oxazepine and Diazepine Carboxamides As Two New Classes of Heat Shock Protein 90 Inhibitors, PDB code: 4xit:

Chlorine binding site 1 out of 1 in the Discovery of Novel Oxazepine and Diazepine Carboxamides As Two New Classes of Heat Shock Protein 90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Novel Oxazepine and Diazepine Carboxamides As Two New Classes of Heat Shock Protein 90 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:24.5 occ:1.00 CL A:40Z301 0.0 24.5 1.0 C13 A:40Z301 1.7 20.1 1.0 C12 A:40Z301 2.7 19.2 1.0 C14 A:40Z301 2.7 19.0 1.0 N2 A:40Z301 3.0 15.9 1.0 C24 A:40Z301 3.2 17.8 1.0 O A:HOH536 3.3 21.5 1.0 CG2 A:VAL186 3.3 19.3 1.0 O A:HOH537 3.5 21.4 1.0 CG2 A:THR184 3.6 19.1 1.0 C11 A:40Z301 4.0 19.1 1.0 C15 A:40Z301 4.0 19.5 1.0 CE A:MET98 4.1 19.7 1.0 O2 A:40Z301 4.2 18.7 1.0 CD1 A:PHE138 4.3 20.4 1.0 O A:HOH535 4.3 21.4 1.0 CE1 A:PHE138 4.5 21.3 1.0 C16 A:40Z301 4.5 20.4 1.0 CG1 A:VAL150 4.6 17.8 1.0 CB A:THR184 4.6 21.2 1.0 CB A:VAL186 4.8 19.6 1.0 CB A:ASN51 4.9 16.0 1.0 OD1 A:ASN51 5.0 29.0 1.0 CG2 A:VAL150 5.0 17.5 1.0

T.Neubert, M.Numa, J.Ernst, J.Clemens, P.Krenitsky, M.Liu, B.Fleck, L.Woody, H.Zuccola, D.Stamos. Discovery of Novel Oxazepine and Diazepine Carboxamides As Two New Classes of Heat Shock Protein 90 Inhibitors. Bioorg.Med.Chem.Lett. 2015.
ISSN: ESSN 1464-3405
PubMed: 25677667
DOI: 10.1016/J.BMCL.2015.01.023