Structure of PDB 3k98 Chain B Binding Site BS01

Receptor Information
>3k98 Chain B (length=221) 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
KHSQFIGYPITLFVEKELEHH
Ligand information
Ligand ID1RC
InChIInChI=1S/C18H17ClN2O4/c1-2-20-17(24)16-11-6-4-3-5-10(11)9-21(16)18(25)12-7-13(19)15(23)8-14(12)22/h3-8,16,22-23H,2,9H2,1H3,(H,20,24)/t16-/m1/s1
InChIKeyQITRQXXSCAOQLZ-MRXNPFEDSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Clc1cc(c(O)cc1O)C(=O)N3C(c2ccccc2C3)C(=O)NCC
CACTVS 3.352CCNC(=O)[CH]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O
CACTVS 3.352CCNC(=O)[C@@H]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.0CCNC(=O)C1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl
OpenEye OEToolkits 1.7.0CCNC(=O)[C@H]1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl
FormulaC18 H17 Cl N2 O4
Name(1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide;
(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide
ChEMBLCHEMBL565861
DrugBank
ZINCZINC000036520242
PDB chain3k98 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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PDB3k98 Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 T184
Binding residue
(residue number reindexed from 1)		N43 A47 D85 M90 T176
Annotation score1
Binding affinityMOAD: Ki<1nM
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:3k98, PDBe:3k98, PDBj:3k98
PDBsum3k98
PubMed19908836
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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