Structure of PDB 3eko Chain B Binding Site BS01

Receptor Information
>3eko Chain B (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDK
IRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLG
TIAKGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQ
YAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKK
HSQFIGYPITLFVEKEL
Ligand information
Ligand IDPYU
InChIInChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
InChIKeyRYGSNHBTZDYVSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c(c(O)c1)C(=O)n2cccc2
ACDLabs 10.04O=C(c1c(O)cc(O)cc1O)n2cccc2
OpenEye OEToolkits 1.5.0c1ccn(c1)C(=O)c2c(cc(cc2O)O)O
FormulaC11 H9 N O4
Name2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
ChEMBLCHEMBL513225
DrugBankDB08443
ZINCZINC000096006136
PDB chain3eko Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eko Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 M98 T184
Binding residue
(residue number reindexed from 1)		N43 A47 K50 D85 I88 M90 T175
Annotation score1
Binding affinityMOAD: Ki=0.2uM
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:3eko, PDBe:3eko, PDBj:3eko
PDBsum3eko
PubMed18929486
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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