Structure of PDB 3bm9 Chain A Binding Site BS01

Receptor Information
>3bm9 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDBXZ
InChIInChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
InChIKeyLZACPHWPRDKUPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Br
ACDLabs 10.04Brc3cc(c2noc1cc(O)ccc12)c(O)cc3O
FormulaC13 H8 Br N O4
Name4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
ChEMBLCHEMBL361078
DrugBankDB07502
ZINCZINC000013583554
PDB chain3bm9 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bm9 Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N35 A39 K42 D77 I80 G81 M82 F122 T168
Annotation score1
Binding affinityMOAD: ic50=0.19uM
PDBbind-CN: -logKd/Ki=6.72,IC50=0.19uM
BindingDB: IC50=190nM
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:3bm9, PDBe:3bm9, PDBj:3bm9
PDBsum3bm9
PubMed18197612
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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