Structure of PDB 6xlg Chain A Binding Site BS01

Receptor Information
>6xlg Chain A (length=607) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYQALSD
PKQLETEPDLFIRITPKPEEKVLEIRDSGIGMTKAELINNLGTIAKSGTK
AFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKNNEDEQYIWESNA
GGSFTVTLDEVNERIGRGTVLRLFLKDDQLEYLEEKRIKEVIKRHSEFVA
YPIQLLVTKVQELEELNKTKPLWTRNPSDITQEEYNAFYKSISNDWEDPL
YVKHFSVEGQLEFRAILFIPKRAPFNNIKLYVRRVFITDEAEDLIPEWLS
FVKGVVDSEDLPLNLSREMLQQNKIMKVIRKNIVKKLIEAFNEIAEDSEQ
FDKFYSAFAKNIKLGVHEDTQNRAALAKLLRYNSTKSVDELTSLTDYVTR
MPEHQKNIYYITGESLKAVEKSPFLDALKAKNFEVLFLTDPIDEYAFTQL
KEFEGKTLVDITKDFELEETDEEKAEREKEIKEYEPLTKALKDILGDQVE
KVVVSYKLLDAPAAIRTGQFGWSANMERIMKAQALRSKKTFEISPKSPII
KELKKRVDEGGAQDKTVKDLTNLLFETALLTSGFSLEEPTSFASRINRLI
SLGLNID
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6xlg Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6xlg Cryo-EM structures reveal a multistep mechanism of Hsp90 activation by co-chaperone Aha1
Resolution2.71 Å
Binding residue
(original residue number in PDB)		E33 N37 A41 M84 S99 G100 T101 G118 Q119 F120 G121 G123 F124 T171 R376
Binding residue
(residue number reindexed from 1)		E31 N35 A39 M82 S97 G98 T99 G116 Q117 F118 G119 G121 F122 T169 R317
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0000492 box C/D snoRNP assembly
GO:0000723 telomere maintenance
GO:0006457 protein folding
GO:0034605 cellular response to heat
GO:0043248 proteasome assembly
GO:0050821 protein stabilization
GO:0070482 response to oxygen levels
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0032991 protein-containing complex
GO:0048471 perinuclear region of cytoplasm

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6xlg, PDBe:6xlg, PDBj:6xlg
PDBsum6xlg
PubMed
UniProtP15108|HSC82_YEAST ATP-dependent molecular chaperone HSC82 (Gene Name=HSC82)

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