Structure of PDB 2iwu Chain A Binding Site BS01

Receptor Information
>2iwu Chain A (length=214) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSL
SDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSG
TKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWES
NAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEF
VAYPIQLVVTKEVE
Ligand information
Ligand IDNP5
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-HNQUOIGGSA-N
SMILES
SoftwareSMILES
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
CACTVS 3.341Oc1cc(O)c2C(=O)OCC/C=C/CCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0c1c(c2c(c(c1O)Cl)CC(=O)CCCC=CCCOC2=O)O
FormulaC16 H17 Cl O5
Name(5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
ChEMBL
DrugBankDB08293
ZINCZINC000036966121
PDB chain2iwu 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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PDB2iwu Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N37 D79 M84 F124 T171
Binding residue
(residue number reindexed from 1)		N37 D79 M84 F124 T171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.92,Kd=1.2uM
BindingDB: IC50=3.5e+3nM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2iwu, PDBe:2iwu, PDBj:2iwu
PDBsum2iwu
PubMed17114002
UniProtP02829|HSP82_YEAST ATP-dependent molecular chaperone HSP82 (Gene Name=HSP82)

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