Structure of PDB 3k98 Chain A Binding Site BS01

Receptor Information
>3k98 Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDK
IRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLG
TIAKSGTKAFMEAADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAW
ESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQ
FIGYPITLFVEKELE
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 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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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 K58 D93 I96 G97 M98 L107 T184
Binding residue
(residue number reindexed from 1)		N43 A47 K50 D85 I88 G89 M90 L99 T172
Annotation score1
Binding affinityMOAD: Ki<1nM
PDBbind-CN: -logKd/Ki=9.00,Kd<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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