Chlorine in PDB 3b28: HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765

The structure of HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765, PDB code: 3b28 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)	35.44 / 1.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.980, 98.810, 64.180, 90.00, 124.43, 90.00
R / Rfree (%)	16.3 / 18.1

The structure of HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765 (pdb code 3b28). 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 An Inhibitor CH5015765, PDB code: 3b28:
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 An Inhibitor CH5015765


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 An Inhibitor CH5015765 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl237 b:9.3 occ:1.00 CL13 A:B2X237 0.0 9.3 1.0 C12 A:B2X237 1.7 9.4 1.0 C11 A:B2X237 2.7 9.3 1.0 C14 A:B2X237 2.8 7.0 1.0 C15 A:B2X237 3.1 8.4 1.0 N17 A:B2X237 3.1 8.6 1.0 O A:HOH268 3.4 8.6 1.0 CE A:MET98 3.8 11.9 1.0 CD1 A:PHE138 3.8 8.0 1.0 CE1 A:PHE138 3.9 8.6 1.0 C10 A:B2X237 4.0 8.0 1.0 N16 A:B2X237 4.0 9.9 1.0 CG1 A:VAL150 4.0 9.7 1.0 C8 A:B2X237 4.1 8.9 1.0 C18 A:B2X237 4.1 7.8 1.0 CD1 A:LEU107 4.1 11.9 1.0 CG2 A:THR184 4.2 9.7 1.0 CD2 A:LEU107 4.3 13.7 1.0 CG2 A:VAL186 4.3 9.3 1.0 CG2 A:VAL150 4.4 9.8 1.0 C9 A:B2X237 4.5 9.0 1.0 CG A:LEU107 4.5 11.9 1.0 CG A:PHE138 4.6 7.5 1.0 N19 A:B2X237 4.7 8.7 1.0 CZ A:PHE138 4.8 9.6 1.0 C23 A:B2X237 4.8 8.7 1.0 N22 A:B2X237 4.8 7.1 1.0 CB A:VAL150 4.8 9.6 1.0 SD A:MET98 4.9 11.4 1.0

Chlorine binding site 2 out of 2 in the HSP90 Alpha N-Terminal Domain in Complex with An Inhibitor CH5015765


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 An Inhibitor CH5015765 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:9.5 occ:1.00 CL13 B:B2X2 0.0 9.5 1.0 C12 B:B2X2 1.7 8.1 1.0 C11 B:B2X2 2.7 9.2 1.0 C14 B:B2X2 2.8 8.5 1.0 C15 B:B2X2 3.1 9.5 1.0 N17 B:B2X2 3.2 9.5 1.0 O B:HOH4 3.5 8.8 1.0 CD1 B:PHE138 3.8 8.6 1.0 CE B:MET98 3.9 10.6 1.0 CE1 B:PHE138 3.9 8.7 1.0 N16 B:B2X2 4.0 10.1 1.0 C10 B:B2X2 4.0 8.2 1.0 CD1 B:LEU107 4.0 14.3 1.0 C8 B:B2X2 4.1 10.9 1.0 C18 B:B2X2 4.1 8.4 1.0 CG1 B:VAL150 4.1 9.6 1.0 CD2 B:LEU107 4.2 16.5 1.0 CG2 B:THR184 4.4 9.8 1.0 CG2 B:VAL186 4.4 9.5 1.0 CG2 B:VAL150 4.4 8.5 1.0 CG B:LEU107 4.4 14.6 1.0 C9 B:B2X2 4.5 9.7 1.0 CG B:PHE138 4.6 7.4 1.0 N19 B:B2X2 4.7 9.6 1.0 C23 B:B2X2 4.7 9.2 1.0 CZ B:PHE138 4.8 9.4 1.0 N22 B:B2X2 4.8 8.8 1.0 CB B:VAL150 4.9 8.3 1.0 SD B:MET98 4.9 10.9 1.0

T.Miura, T.A.Fukami, K.Hasegawa, N.Ono, A.Suda, H.Shindo, D.O.Yoon, S.J.Kim, Y.J.Na, Y.Aoki, N.Shimma, T.Tsukuda, Y.Shiratori. Lead Generation of Heat Shock Protein 90 Inhibitors By A Combination of Fragment-Based Approach, Virtual Screening, and Structure-Based Drug Design Bioorg.Med.Chem.Lett. V. 21 5778 2011.
ISSN: ISSN 0960-894X
PubMed: 21875802
DOI: 10.1016/J.BMCL.2011.08.001