Bromine in PDB 4l91: Crystal Structure of Human HSP90 with X29

The structure of Crystal Structure of Human HSP90 with X29, PDB code: 4l91 was solved by J.Li, J.Ren, M.Yang, B.Xiong, J.He, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.43 / 1.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.865, 89.854, 97.995, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 21.1

The structure of Crystal Structure of Human HSP90 with X29 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the Crystal Structure of Human HSP90 with X29 (pdb code 4l91). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human HSP90 with X29, PDB code: 4l91:

Bromine binding site 1 out of 1 in the Crystal Structure of Human HSP90 with X29


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human HSP90 with X29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:29.8 occ:1.00 BR1 A:X29301 0.0 29.8 1.0 C01 A:X29301 1.9 25.2 1.0 C04 A:X29301 2.8 22.3 1.0 C02 A:X29301 2.9 26.4 1.0 CD2 A:TRP162 3.5 17.0 1.0 CG A:TRP162 3.5 17.8 1.0 CD2 A:LEU103 3.6 19.2 1.0 CE2 A:TRP162 3.8 17.2 1.0 CG2 A:VAL150 3.8 18.7 1.0 CD1 A:TRP162 3.8 19.1 1.0 CB A:VAL150 3.9 20.0 1.0 CE3 A:TRP162 3.9 17.7 1.0 NE1 A:TRP162 4.0 17.6 1.0 CG1 A:VAL150 4.0 18.3 1.0 CB A:TRP162 4.0 16.9 1.0 N05 A:X29301 4.1 25.5 1.0 C03 A:X29301 4.2 27.0 1.0 CE A:MET98 4.2 21.1 1.0 CZ A:PHE138 4.4 20.4 1.0 CZ2 A:TRP162 4.4 17.4 1.0 SD A:MET98 4.4 22.1 1.0 CZ3 A:TRP162 4.5 17.9 1.0 C06 A:X29301 4.6 24.1 1.0 CE1 A:PHE138 4.7 20.1 1.0 CH2 A:TRP162 4.7 17.4 1.0 CE2 A:PHE138 4.9 21.8 1.0

J.Ren, J.Li, Y.Wang, W.Chen, A.Shen, H.Liu, D.Chen, D.Cao, Y.Li, N.Zhang, Y.Xu, M.Geng, J.He, B.Xiong, J.Shen. Identification of A New Series of Potent Diphenol HSP90 Inhibitors By Fragment Merging and Structure-Based Optimization Bioorg.Med.Chem.Lett. V. 24 2525 2014.
ISSN: ISSN 0960-894X
PubMed: 24751441
DOI: 10.1016/J.BMCL.2014.03.100