Structure of PDB 3ekr Chain A Binding Site BS01

Receptor Information
>3ekr Chain A (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKI
RYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGT
IAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQ
YAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKK
HSQFIGYPITLFVEKEL
Ligand information
Ligand IDPY9
InChIInChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1
InChIKeyTWODFUZHWYZBHZ-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(cc3O)O
ACDLabs 10.04O=C(c1ccc(O)cc1O)N3CCCC3c2c(cccc2)C
OpenEye OEToolkits 1.5.0Cc1ccccc1C2CCCN2C(=O)c3ccc(cc3O)O
CACTVS 3.341Cc1ccccc1[CH]2CCCN2C(=O)c3ccc(O)cc3O
CACTVS 3.341Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(O)cc3O
FormulaC18 H19 N O3
Name4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
ChEMBLCHEMBL470365
DrugBankDB08442
ZINC
PDB chain3ekr Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ekr Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 T184
Binding residue
(residue number reindexed from 1)		N42 A46 K49 D84 I87 G88 M89 T175
Annotation score1
Binding affinityMOAD: Ki=0.03uM
PDBbind-CN: -logKd/Ki=7.52,Ki=0.03uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ekr, PDBe:3ekr, PDBj:3ekr
PDBsum3ekr
PubMed18929486
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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