Chlorine in PDB 3peh: Crystal Structure of the N-Terminal Domain of An HSP90 From Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative

The structure of Crystal Structure of the N-Terminal Domain of An HSP90 From Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative, PDB code: 3peh was solved by A.K.Wernimont, W.Tempel, A.Hutchinson, J.Weadge, D.Cossar, F.Mackenzie, M.Vedadi, G.Senisterra, 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)	24.33 / 2.75
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.927, 91.927, 162.884, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 26.3

The binding sites of Chlorine atom in the Crystal Structure of the N-Terminal Domain of An HSP90 From Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative (pdb code 3peh). 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 Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative, PDB code: 3peh:
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 Plasmodium Falciparum, PFL1070C 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 Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:89.6 occ:1.00 CLAF A:IBD1001 0.0 89.6 1.0 CAW A:IBD1001 1.7 72.9 1.0 CAH A:IBD1001 2.7 36.9 1.0 CAY A:IBD1001 2.7 40.8 1.0 OAS A:IBD1001 2.9 90.8 1.0 CD1 A:ILE165 3.3 76.0 1.0 CB A:PHE194 3.8 51.1 1.0 CAX A:IBD1001 4.0 65.3 1.0 CAI A:IBD1001 4.0 44.6 1.0 CG A:PHE194 4.2 51.6 1.0 CAB A:IBD1001 4.2 50.5 1.0 O A:GLY191 4.2 56.0 1.0 CAN A:IBD1001 4.3 70.4 1.0 CE2 A:TYR195 4.4 52.8 1.0 CD2 A:PHE194 4.4 52.0 1.0 CG1 A:ILE165 4.5 64.1 1.0 CBA A:IBD1001 4.6 33.3 1.0 OH A:TYR195 4.7 58.2 1.0 CZ A:TYR195 4.8 58.1 1.0 CAO A:IBD1001 4.8 71.1 1.0 CH2 A:TRP218 4.8 53.5 1.0 CD1 A:PHE194 4.9 54.2 1.0 NBE A:IBD1001 5.0 74.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Plasmodium Falciparum, PFL1070C 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 Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:51.2 occ:1.00 CLAG A:IBD1001 0.0 51.2 1.0 CAX A:IBD1001 1.7 65.3 1.0 CAH A:IBD1001 2.7 36.9 1.0 CBA A:IBD1001 2.8 33.3 1.0 C6 A:IBD1001 3.0 54.3 1.0 N1 A:IBD1001 3.1 54.5 1.0 CE A:MET153 3.6 65.2 1.0 CD1 A:ILE243 3.6 44.3 1.0 CAW A:IBD1001 4.0 72.9 1.0 C5 A:IBD1001 4.0 89.7 1.0 CAI A:IBD1001 4.0 44.6 1.0 C2 A:IBD1001 4.1 35.8 1.0 CD1 A:PHE194 4.1 54.2 1.0 CG1 A:VAL206 4.2 47.8 1.0 CZ3 A:TRP218 4.2 52.9 1.0 CE1 A:PHE194 4.3 54.1 1.0 CG2 A:THR241 4.5 54.5 1.0 CAY A:IBD1001 4.5 40.8 1.0 CG2 A:VAL206 4.7 47.4 1.0 NAD A:IBD1001 4.7 58.0 1.0 CE3 A:TRP218 4.8 51.6 1.0 C4 A:IBD1001 4.8 43.0 1.0 CAJ A:IBD1001 4.8 44.1 1.0 N3 A:IBD1001 4.8 74.6 1.0 CG A:PHE194 5.0 51.6 1.0 SD A:MET153 5.0 68.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Plasmodium Falciparum, PFL1070C 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 Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:0.1 occ:1.00 CLAF B:IBD1001 0.0 0.1 1.0 CAW B:IBD1001 1.7 51.4 1.0 CAH B:IBD1001 2.7 50.0 1.0 CAY B:IBD1001 2.7 57.7 1.0 OAS B:IBD1001 2.9 69.9 1.0 CD1 B:ILE165 3.3 71.5 1.0 CB B:PHE194 3.8 49.4 1.0 CAX B:IBD1001 4.0 79.2 1.0 CAI B:IBD1001 4.0 65.4 1.0 O B:GLY191 4.2 57.8 1.0 CG B:PHE194 4.2 49.8 1.0 CAB B:IBD1001 4.2 59.9 1.0 CAN B:IBD1001 4.3 0.9 1.0 CE2 B:TYR195 4.4 55.1 1.0 CD2 B:PHE194 4.4 49.9 1.0 CG1 B:ILE165 4.5 61.5 1.0 CBA B:IBD1001 4.5 42.6 1.0 OH B:TYR195 4.7 60.6 1.0 CZ B:TYR195 4.8 61.7 1.0 CAO B:IBD1001 4.8 58.0 1.0 CH2 B:TRP218 4.8 57.3 1.0 CD1 B:PHE194 4.9 51.5 1.0 NBE B:IBD1001 5.0 68.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the N-Terminal Domain of An HSP90 From Plasmodium Falciparum, PFL1070C 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 Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:56.9 occ:1.00 CLAG B:IBD1001 0.0 56.9 1.0 CAX B:IBD1001 1.7 79.2 1.0 CAH B:IBD1001 2.7 50.0 1.0 CBA B:IBD1001 2.8 42.6 1.0 C6 B:IBD1001 3.0 69.5 1.0 N1 B:IBD1001 3.1 80.3 1.0 CE B:MET153 3.6 63.1 1.0 CD1 B:ILE243 3.6 44.4 1.0 CAW B:IBD1001 4.0 51.4 1.0 C5 B:IBD1001 4.0 74.6 1.0 CAI B:IBD1001 4.0 65.4 1.0 C2 B:IBD1001 4.0 39.2 1.0 CD1 B:PHE194 4.1 51.5 1.0 CG1 B:VAL206 4.2 46.6 1.0 CZ3 B:TRP218 4.2 56.8 1.0 CE1 B:PHE194 4.2 51.2 1.0 CG2 B:THR241 4.5 53.8 1.0 CAY B:IBD1001 4.5 57.7 1.0 NAD B:IBD1001 4.7 78.4 1.0 CG2 B:VAL206 4.7 45.6 1.0 C4 B:IBD1001 4.8 50.8 1.0 CE3 B:TRP218 4.8 55.8 1.0 N3 B:IBD1001 4.8 0.7 1.0 CAJ B:IBD1001 4.8 33.1 1.0 CG B:PHE194 5.0 49.8 1.0

A.K.Wernimont, W.Tempel, A.Hutchinson, J.Weadge, D.Cossar, F.Mackenzie, M.Vedadi, G.Senisterra, 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. Crystal Structure of the N-Terminal Domain of An HSP90 From Plasmodium Falciparum, PFL1070C in the Presence of A Thienopyrimidine Derivative To Be Published.