Chlorine in PDB 3o6o: Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of An the Inhibitor BIIB021

The structure of Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of An the Inhibitor BIIB021, PDB code: 3o6o was solved by A.K.Wernimont, A.Hutchinson, H.Sullivan, J.Weadge, Y.Li, I.Kozieradzki, D.Cossar, A.Bochkarev, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, P.Wyatt, A.H.Fairlamb, M.A.J.Ferguson, S.Thompson, C.Mackenzie, R.Hui, J.C.Pizarro, T.Hills, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.61 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.650, 65.812, 62.745, 90.00, 92.28, 90.00
R / Rfree (%)	19.5 / 23.1

The binding sites of Chlorine atom in the Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of An the Inhibitor BIIB021 (pdb code 3o6o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of An the Inhibitor BIIB021, PDB code: 3o6o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of An the Inhibitor BIIB021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of An the Inhibitor BIIB021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl214 b:47.6 occ:1.00 CL6 A:94M214 0.0 47.6 1.0 C6 A:94M214 1.7 18.3 1.0 N1 A:94M214 2.7 15.4 1.0 C5 A:94M214 2.7 24.5 1.0 N7 A:94M214 3.2 29.6 1.0 CG2 A:ILE81 3.3 22.6 1.0 O A:GLY82 3.3 28.4 1.0 O A:HOH280 3.4 53.0 1.0 O A:HOH245 3.6 16.1 1.0 C A:GLY82 3.6 27.3 1.0 N A:GLY82 3.6 22.0 1.0 CG A:MET83 3.8 26.3 1.0 CB A:ALA40 3.8 20.3 1.0 CA A:GLY82 3.9 21.8 1.0 C2 A:94M214 3.9 24.4 1.0 C4 A:94M214 4.0 26.5 1.0 O A:HOH259 4.2 34.0 1.0 OG1 A:THR169 4.3 24.3 1.0 N A:MET83 4.3 23.1 1.0 N3 A:94M214 4.5 25.1 1.0 C8 A:94M214 4.5 30.4 1.0 C A:ILE81 4.5 25.1 1.0 SD A:MET83 4.6 28.9 1.0 CB A:ILE81 4.6 24.1 1.0 CA A:ALA40 4.7 19.7 1.0 N9 A:94M214 4.8 29.9 1.0 CA A:MET83 4.9 22.1 1.0 CB A:MET83 4.9 23.6 1.0 CA A:ILE81 4.9 21.5 1.0 CE A:MET83 4.9 25.5 1.0 N A:ILE81 5.0 22.4 1.0 N2 A:94M214 5.0 17.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of An the Inhibitor BIIB021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of An the Inhibitor BIIB021 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl214 b:40.2 occ:1.00 CL6 B:94M214 0.0 40.2 1.0 C6 B:94M214 1.7 18.8 1.0 N1 B:94M214 2.7 24.7 1.0 C5 B:94M214 2.7 29.0 1.0 CG2 B:ILE81 3.2 21.6 1.0 N7 B:94M214 3.3 35.7 1.0 O B:GLY82 3.3 24.7 1.0 O B:HOH292 3.4 20.5 1.0 N B:GLY82 3.5 19.4 1.0 C B:GLY82 3.6 23.6 1.0 CA B:GLY82 3.8 19.1 1.0 OH4 B:1PE1300 3.8 57.0 1.0 CB B:ALA40 3.8 21.1 1.0 C24 B:1PE1300 3.8 40.5 1.0 CG B:MET83 3.9 24.0 1.0 C2 B:94M214 3.9 19.1 1.0 O B:HOH228 4.0 29.0 1.0 O B:HOH216 4.0 39.5 1.0 C4 B:94M214 4.0 30.1 1.0 C23 B:1PE1300 4.3 50.6 1.0 N B:MET83 4.4 20.3 1.0 C B:ILE81 4.4 23.0 1.0 N3 B:94M214 4.5 23.8 1.0 OG1 B:THR169 4.5 25.6 1.0 C8 B:94M214 4.6 31.1 1.0 CB B:ILE81 4.6 21.1 1.0 CA B:ALA40 4.6 20.6 1.0 OH3 B:1PE1300 4.7 47.5 1.0 C13 B:1PE1300 4.7 45.2 1.0 SD B:MET83 4.8 28.5 1.0 CE B:MET83 4.8 27.7 1.0 CA B:ILE81 4.8 19.2 1.0 N B:ILE81 4.9 20.7 1.0 N9 B:94M214 4.9 25.1 1.0 CA B:MET83 4.9 20.2 1.0 N2 B:94M214 5.0 20.9 1.0

J.C.Pizarro, T.Hills, G.Senisterra, A.K.Wernimont, C.Mackenzie, N.R.Norcross, M.A.Ferguson, P.G.Wyatt, I.H.Gilbert, R.Hui. Exploring the Trypanosoma Brucei HSP83 Potential As A Target For Structure Guided Drug Design. Plos Negl Trop Dis V. 7 E2492 2013.
ISSN: ESSN 1935-2735
PubMed: 24147171
DOI: 10.1371/JOURNAL.PNTD.0002492