Chlorine in PDB 3wha: HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor

The structure of HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor, PDB code: 3wha was solved by T.A.Fukami, N.Ono, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.13 / 1.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	107.170, 98.920, 64.240, 90.00, 124.55, 90.00
R / Rfree (%)	18.4 / 20

The structure of HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor (pdb code 3wha). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor, PDB code: 3wha:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:9.2 occ:1.00 CL1 A:WHA302 0.0 9.2 1.0 C12 A:WHA302 1.7 9.9 1.0 C11 A:WHA302 2.7 9.9 1.0 C14 A:WHA302 2.8 7.8 1.0 C15 A:WHA302 3.0 8.8 1.0 N17 A:WHA302 3.1 8.6 1.0 O A:HOH401 3.5 9.2 1.0 CE A:MET98 3.8 10.3 1.0 CD1 A:PHE138 3.8 8.8 1.0 CE1 A:PHE138 3.9 9.8 1.0 N16 A:WHA302 4.0 9.6 1.0 C10 A:WHA302 4.0 9.0 1.0 CG1 A:VAL150 4.0 11.0 1.0 CD1 A:LEU107 4.0 11.6 1.0 C8 A:WHA302 4.1 10.4 1.0 C18 A:WHA302 4.1 6.9 1.0 CD2 A:LEU107 4.2 14.6 1.0 CG2 A:THR184 4.3 10.8 1.0 CG2 A:VAL186 4.3 9.4 1.0 CG2 A:VAL150 4.3 9.1 1.0 CG A:LEU107 4.5 12.3 1.0 C9 A:WHA302 4.5 10.4 1.0 CG A:PHE138 4.6 8.0 1.0 N19 A:WHA302 4.7 8.4 1.0 CZ A:PHE138 4.8 9.2 1.0 C23 A:WHA302 4.8 8.2 1.0 CB A:VAL150 4.8 10.3 1.0 N22 A:WHA302 4.8 8.3 1.0 SD A:MET98 4.9 11.1 1.0

Chlorine binding site 2 out of 2 in the HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HSP90 Alpha N-Terminal Domain in Complex with A Tricyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:9.1 occ:1.00 CL1 B:WHA301 0.0 9.1 1.0 C12 B:WHA301 1.7 9.7 1.0 C11 B:WHA301 2.7 9.7 1.0 C14 B:WHA301 2.8 8.3 1.0 C15 B:WHA301 3.1 9.9 1.0 N17 B:WHA301 3.1 9.7 1.0 O B:HOH404 3.5 9.0 1.0 CD1 B:PHE138 3.8 9.0 1.0 CE B:MET98 3.9 9.1 1.0 N16 B:WHA301 4.0 9.8 1.0 CE1 B:PHE138 4.0 8.9 1.0 C10 B:WHA301 4.0 9.0 1.0 CD1 B:LEU107 4.0 14.4 1.0 CG1 B:VAL150 4.0 9.6 1.0 C8 B:WHA301 4.0 10.0 1.0 C18 B:WHA301 4.1 7.2 1.0 CD2 B:LEU107 4.3 20.6 1.0 CG2 B:VAL150 4.3 8.0 1.0 CG2 B:THR184 4.4 10.0 1.0 CG2 B:VAL186 4.4 9.1 1.0 CG B:LEU107 4.5 16.9 1.0 C9 B:WHA301 4.5 10.3 1.0 CG B:PHE138 4.6 7.4 1.0 N19 B:WHA301 4.7 9.2 1.0 C23 B:WHA301 4.8 8.3 1.0 CZ B:PHE138 4.8 9.1 1.0 N22 B:WHA301 4.8 9.0 1.0 CB B:VAL150 4.8 9.1 1.0 SD B:MET98 4.9 11.4 1.0

A.Suda, K.Kawasaki, S.Komiyama, Y.Isshiki, D.-O.Yoon, S.-J.Kim, Y.-J.Na, K.Hasegawa, T.A.Fukami, S.Sato, T.Miura, N.Ono, T.Yamazaki, R.Saitoh, N.Shimma, Y.Shiratori, T.Tsukuda. Design and Synthesis of 2-Amino-6-(1H,3H-Benzo[De]Isochromen-6-Yl)-1,3,5-Triazines As Novel HSP90 Inhibitors Bioorg.Med.Chem. V. 22 892 2014.
ISSN: ISSN 0968-0896
PubMed: 24369839
DOI: 10.1016/J.BMC.2013.11.036