Structure of PDB 2iws Chain A Binding Site BS01

Receptor Information
>2iws Chain A (length=210) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSL
SDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIGTKA
FMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAG
GSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAY
PIQLVVTKEV
Ligand information
Ligand IDNP4
InChIInChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-
InChIKeyAQKZYZQONWDDLS-IWQZZHSRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)OCC\C=C/CCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCC\C=C/CCOC2=O)O
ACDLabs 10.04O=C1OCCC=CCCCC(=O)Cc2c1c(O)cc(O)c2Cl
CACTVS 3.341Oc1cc(O)c2C(=O)OCCC=CCCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCC=CCCOC2=O)O
FormulaC16 H17 Cl O5
Name(5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
ChEMBL
DrugBankDB08292
ZINCZINC000036966122
PDB chain2iws Chain A Residue 1215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iws Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N37 A41 D79 I82 M84 F124 T171 V213
Binding residue
(residue number reindexed from 1)		N37 A41 D79 I82 M84 F121 T168 V210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.36,Kd=0.44uM
BindingDB: IC50=5.0e+2nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2iws, PDBe:2iws, PDBj:2iws
PDBsum2iws
PubMed17114002
UniProtP02829|HSP82_YEAST ATP-dependent molecular chaperone HSP82 (Gene Name=HSP82)

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