Structure of PDB 4ce1 Chain A Binding Site BS01

Receptor Information
>4ce1 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 ID7FK
InChIInChI=1S/C20H26ClNO4/c1-22-11-9-7-5-3-2-4-6-8-10-14(23)12-15-18(20(22)26)16(24)13-17(25)19(15)21/h5,7,13,24-25H,2-4,6,8-12H2,1H3/b7-5+
InChIKeyUIQMIQCVIZUPCD-FNORWQNLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCC=CCCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
CACTVS 3.385CN1CCC=CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
CACTVS 3.385CN1CC/C=C/CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
ACDLabs 12.01O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCCC=CCCN2C
OpenEye OEToolkits 1.9.2CN1CC/C=C/CCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
FormulaC20 H26 Cl N O4
Name15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione
ChEMBL
DrugBank
ZINCZINC000095921284
PDB chain4ce1 Chain A Residue 1215 [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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PDB4ce1 Synthesis of Macrolactam Analogues of Radicicol and Their Binding to Heat Shock Protein Hsp90.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		N37 A41 D79 M84 N92 F124 T171 L173
Binding residue
(residue number reindexed from 1)		N37 A41 D79 M84 N92 F124 T171 L173
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.38,Kd=41.8uM
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:4ce1, PDBe:4ce1, PDBj:4ce1
PDBsum4ce1
PubMed24435512
UniProtP02829|HSP82_YEAST ATP-dependent molecular chaperone HSP82 (Gene Name=HSP82)

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