Structure of PDB 2xjx Chain A Binding Site BS01

Receptor Information
>2xjx Chain A (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVEKERDKEVS
Ligand information
Ligand IDXJX
InChIInChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
InChIKeyIFRGXKKQHBVPCQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2
ACDLabs 12.01O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccc(cc2C3)CN4CCN(CC4)C
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C
FormulaC24 H31 N3 O3
NameOnalespib;
AT13387
ChEMBLCHEMBL1214827
DrugBankDB06306
ZINCZINC000043208226
PDB chain2xjx Chain A Residue 1232 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xjx Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		N51 D54 A55 D93 I96 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N41 D44 A45 D83 I86 G87 M88 F128 T174
Annotation score1
Binding affinityMOAD: Kd=0.71nM
PDBbind-CN: -logKd/Ki=9.15,Kd=0.71nM
BindingDB: IC50=20nM
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:2xjx, PDBe:2xjx, PDBj:2xjx
PDBsum2xjx
PubMed20662534
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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