Structure of PDB 4egh Chain A Binding Site BS01

Receptor Information
>4egh Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK
Ligand information
Ligand ID0OY
InChIInChI=1S/C11H13NO3/c13-10-3-1-9(2-4-10)11(14)12-5-7-15-8-6-12/h1-4,13H,5-8H2
InChIKeyGJHYHTYGGHFYNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N2CCOCC2)O
ACDLabs 12.01O=C(c1ccc(O)cc1)N2CCOCC2
CACTVS 3.370Oc1ccc(cc1)C(=O)N2CCOCC2
FormulaC11 H13 N O3
Name(4-hydroxyphenyl)(morpholin-4-yl)methanone
ChEMBL
DrugBank
ZINCZINC000005252719
PDB chain4egh Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4egh Fragment screening using capillary electrophoresis (CEfrag) for hit identification of heat shock protein 90 ATPase inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 K58 D93 M98 T184
Binding residue
(residue number reindexed from 1)		N36 K43 D78 M83 T169
Annotation score1
Binding affinityMOAD: ic50=550uM
PDBbind-CN: -logKd/Ki=3.26,IC50=550uM
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
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
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Biological Process
External links
PDB RCSB:4egh, PDBe:4egh, PDBj:4egh
PDBsum4egh
PubMed22573733
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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