Chlorine in PDB 3omu: Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of A Thienopyrimidine Derivative

The structure of Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of A Thienopyrimidine Derivative, PDB code: 3omu was solved by A.K.Wernimont, A.Hutchinson, H.Sullivan, J.Weadge, D.Cossar, Y.Li, I.Kozieradzki, A.Bochkarev, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, P.G.Wyatt, A.H.Fairlamb, C.Mackenzie, M.A.J.Ferguson, 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)	28.16 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.044, 60.941, 126.996, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 27.3

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 A Thienopyrimidine Derivative (pdb code 3omu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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 A Thienopyrimidine Derivative, PDB code: 3omu:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of A Thienopyrimidine Derivative


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 A Thienopyrimidine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl215 b:37.9 occ:1.00 CLAF A:IBD215 0.0 37.9 1.0 CAW A:IBD215 1.7 33.1 1.0 CAH A:IBD215 2.7 32.7 1.0 CAY A:IBD215 2.7 33.0 1.0 OAS A:IBD215 2.9 33.4 1.0 O A:HOH218 3.5 2.0 1.0 O A:ASN92 3.5 36.3 1.0 CB A:PHE124 3.7 24.9 1.0 CAB A:IBD215 4.0 42.4 1.0 CAX A:IBD215 4.0 31.2 1.0 CAI A:IBD215 4.0 31.3 1.0 C A:ASN92 4.2 36.3 1.0 CD2 A:LEU93 4.3 33.6 1.0 CG A:PHE124 4.3 25.1 1.0 CAN A:IBD215 4.4 36.0 1.0 O A:GLY121 4.4 25.9 1.0 CA A:LEU93 4.5 34.2 1.0 CD2 A:PHE124 4.5 25.3 1.0 CE2 A:TYR125 4.6 26.2 1.0 CBA A:IBD215 4.6 31.7 1.0 CG A:LEU93 4.6 33.9 1.0 N A:LEU93 4.7 35.3 1.0 CB A:ASN92 4.8 37.2 1.0 CAL A:IBD215 4.9 42.3 1.0 CD2 A:TYR125 4.9 25.6 1.0 CB A:ALA97 4.9 29.6 1.0 CA A:VAL122 5.0 25.3 1.0 CA A:PHE124 5.0 24.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of A Thienopyrimidine Derivative


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 A Thienopyrimidine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl215 b:29.4 occ:1.00 CLAG A:IBD215 0.0 29.4 1.0 CAX A:IBD215 1.7 31.2 1.0 CAH A:IBD215 2.6 32.7 1.0 CBA A:IBD215 2.8 31.7 1.0 C6 A:IBD215 3.0 31.0 1.0 N1 A:IBD215 3.1 30.6 1.0 CE A:MET84 3.5 28.5 1.0 O A:HOH227 3.5 2.0 1.0 CD1 A:PHE124 3.8 25.3 1.0 CAW A:IBD215 4.0 33.1 1.0 CAI A:IBD215 4.0 31.3 1.0 CE1 A:PHE124 4.0 25.6 1.0 CD1 A:ILE172 4.0 25.4 1.0 C5 A:IBD215 4.0 31.5 1.0 C2 A:IBD215 4.1 30.6 1.0 CG1 A:VAL136 4.1 27.6 1.0 SD A:MET84 4.4 29.1 1.0 CAY A:IBD215 4.5 33.0 1.0 CG A:PHE124 4.6 25.1 1.0 CG2 A:THR170 4.6 27.2 1.0 CD1 A:LEU93 4.7 35.5 1.0 NAD A:IBD215 4.7 30.1 1.0 CD2 A:LEU93 4.8 33.6 1.0 CAJ A:IBD215 4.8 32.0 1.0 CG2 A:VAL136 4.8 27.1 1.0 CG1 A:ILE172 4.8 26.0 1.0 N3 A:IBD215 4.8 32.3 1.0 C4 A:IBD215 4.9 31.8 1.0 CG A:LEU93 4.9 33.9 1.0 CZ A:PHE124 4.9 25.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of A Thienopyrimidine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of A Thienopyrimidine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl215 b:33.3 occ:1.00 CLAF B:IBD215 0.0 33.3 1.0 CAW B:IBD215 1.7 27.8 1.0 CAY B:IBD215 2.7 26.4 1.0 CAH B:IBD215 2.7 27.3 1.0 OAS B:IBD215 2.9 25.4 1.0 O B:ASN92 3.4 32.5 1.0 O B:HOH222 3.6 2.0 1.0 CAB B:IBD215 3.7 34.4 1.0 CB B:PHE124 3.7 26.9 1.0 CAX B:IBD215 4.0 25.8 1.0 CAI B:IBD215 4.0 26.2 1.0 C B:ASN92 4.0 31.6 1.0 CD1 B:LEU93 4.2 33.0 1.0 CAN B:IBD215 4.3 27.8 1.0 CG B:PHE124 4.3 27.1 1.0 CA B:LEU93 4.4 31.5 1.0 O B:GLY121 4.5 28.7 1.0 N B:LEU93 4.5 31.2 1.0 CD2 B:PHE124 4.5 27.2 1.0 CBA B:IBD215 4.5 25.1 1.0 CB B:ASN92 4.6 30.9 1.0 CE2 B:TYR125 4.6 32.4 1.0 CG B:LEU93 4.7 31.3 1.0 CA B:ASN92 4.8 30.7 1.0 CAL B:IBD215 4.9 36.8 1.0 NBE B:IBD215 4.9 35.3 1.0 OD1 B:ASN92 4.9 34.2 1.0 CAO B:IBD215 5.0 32.0 1.0 CA B:PHE124 5.0 27.4 1.0 CD2 B:TYR125 5.0 32.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of A Thienopyrimidine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the N-Terminal Domain of An HSP90 From Trypanosoma Brucei, TB10.26.1080 in the Presence of A Thienopyrimidine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl215 b:30.0 occ:1.00 CLAG B:IBD215 0.0 30.0 1.0 CAX B:IBD215 1.7 25.8 1.0 CAH B:IBD215 2.6 27.3 1.0 CBA B:IBD215 2.8 25.1 1.0 N1 B:IBD215 3.1 25.5 1.0 C6 B:IBD215 3.1 25.1 1.0 O B:HOH221 3.4 2.0 1.0 CE B:MET84 3.4 26.0 1.0 CD1 B:PHE124 3.9 28.6 1.0 CAW B:IBD215 3.9 27.8 1.0 CD1 B:LEU93 4.0 33.0 1.0 C2 B:IBD215 4.0 24.4 1.0 CAI B:IBD215 4.1 26.2 1.0 C5 B:IBD215 4.1 24.7 1.0 CD1 B:ILE172 4.1 28.0 1.0 CE1 B:PHE124 4.2 28.1 1.0 CG1 B:VAL136 4.3 26.5 1.0 SD B:MET84 4.3 26.1 1.0 CAY B:IBD215 4.5 26.4 1.0 CG2 B:THR170 4.6 25.8 1.0 CG B:PHE124 4.6 27.1 1.0 NAD B:IBD215 4.7 25.4 1.0 N3 B:IBD215 4.8 24.4 1.0 CG1 B:ILE172 4.8 28.1 1.0 C4 B:IBD215 4.8 23.6 1.0 CG B:LEU93 4.9 31.3 1.0 CAJ B:IBD215 4.9 25.6 1.0 CG2 B:VAL136 4.9 27.3 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