Structure of PDB 3bmy Chain A Binding Site BS01

Receptor Information
>3bmy 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]
QPMEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVE
Ligand information
Ligand IDCXZ
InChIInChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
InChIKeyJLIRVZVVCCIAKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl
CACTVS 3.341Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23
ACDLabs 10.04Clc1cc(c(O)cc1O)c4noc3c4cc(NCCN2CCOCC2)cc3
FormulaC19 H20 Cl N3 O4
Name4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
ChEMBLCHEMBL404630
DrugBankDB07601
ZINCZINC000014974449
PDB chain3bmy 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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PDB3bmy Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 I96 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N41 A45 D83 I86 G87 M88 F128 T174
Annotation score1
Binding affinityMOAD: ic50=0.03uM
PDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
BindingDB: IC50=30nM
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:3bmy, PDBe:3bmy, PDBj:3bmy
PDBsum3bmy
PubMed18197612
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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