Structure of PDB 2xhx Chain A Binding Site BS01

Receptor Information
>2xhx Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVE
Ligand information
Ligand IDT5M
InChIInChI=1S/C19H21NO2/c1-19(2,3)16-10-13(8-9-17(16)21)18(22)20-11-14-6-4-5-7-15(14)12-20/h4-10,21H,11-12H2,1-3H3
InChIKeyAGHRSYDXIACWAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1ccc(O)c(c1)C(C)(C)C)N3Cc2ccccc2C3
CACTVS 3.352
OpenEye OEToolkits 1.6.1		CC(C)(C)c1cc(ccc1O)C(=O)N2Cc3ccccc3C2
FormulaC19 H21 N O2
Name2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL
ChEMBLCHEMBL1236159
DrugBank
ZINCZINC000058638468
PDB chain2xhx Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xhx Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
Resolution2.801 Å
Binding residue
(original residue number in PDB)		N51 S52 D54 A55 D93 I96 G97 F138 T184 E223
Binding residue
(residue number reindexed from 1)		N41 S42 D44 A45 D83 I86 G87 F128 T174 E213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.60,Kd=0.25uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2xhx, PDBe:2xhx, PDBj:2xhx
PDBsum2xhx
PubMed20718493
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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