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BioLiP

Structure of PDB 3k99 Chain A Binding Site BS01

Receptor Information
>3k99 Chain A (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDK
IRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLG
TIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDE
QYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVK
KHSQFIGYPITLFVEKEL
Ligand information
Ligand IDPFT
InChIInChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2
InChIKeyFYANAIGOGAIFAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CN(C2)C(=O)c3ccc(cc3O)O
ACDLabs 11.02O=C(c1ccc(O)cc1O)N3Cc2ccccc2C3
CACTVS 3.352Oc1ccc(c(O)c1)C(=O)N2Cc3ccccc3C2
FormulaC15 H13 N O3
Name4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol
ChEMBLCHEMBL514290
DrugBank
ZINC
PDB chain3k99 Chain A Residue 901 [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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PDB3k99 Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 I96 M98 T184
Binding residue
(residue number reindexed from 1)		N43 A47 D85 I88 M90 T176
Annotation score1
Binding affinityMOAD: Ki=60nM
PDBbind-CN: -logKd/Ki=7.22,Ki=60nM
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
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Biological Process
External links
PDB RCSB:3k99, PDBe:3k99, PDBj:3k99
PDBsum3k99
PubMed19908836
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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