Structure of PDB 2xx4 Chain A Binding Site BS01

Receptor Information
>2xx4 Chain A (length=211) 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
PIQLVVTKEVE
Ligand information
Ligand ID13I
InChIInChI=1S/C20H26ClNO6/c1-2-28-20(27)12-8-6-4-3-5-7-9-22-19(26)17-13(10-14(12)23)18(21)16(25)11-15(17)24/h3,5,11-12,20,24-25,27H,2,4,6-10H2,1H3,(H,22,26)/b5-3+/t12-,20+/m0/s1
InChIKeyYLRTXPICDJPGMD-CVRKFZKPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCOC(C1CCCC=CCCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O
OpenEye OEToolkits 1.6.1CCO[C@H]([C@H]1CCC\C=C\CCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O
CACTVS 3.352CCO[CH](O)[CH]1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
CACTVS 3.352CCO[C@@H](O)[C@H]1CCC/C=C/CCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
FormulaC20 H26 Cl N O6
Name(E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE
ChEMBL
DrugBank
ZINCZINC000095921250
PDB chain2xx4 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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PDB2xx4 Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Resolution2.199 Å
Binding residue
(original residue number in PDB)		N37 A41 K44 D79 I82 M84 N92 F124 T171 L173
Binding residue
(residue number reindexed from 1)		N37 A41 K44 D79 I82 M84 N92 F121 T168 L170
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=0.08uM
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:2xx4, PDBe:2xx4, PDBj:2xx4
PDBsum2xx4
PubMed21932796
UniProtP02829|HSP82_YEAST ATP-dependent molecular chaperone HSP82 (Gene Name=HSP82)

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