Structure of PDB 2fwy Chain A Binding Site BS01

Receptor Information
>2fwy 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 IDH64
InChIInChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKeyMWGWLDJLENCVRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc3c(Sc1nc2c(ncnc2n1CCCNC(C)C)N)cc4OCOc4c3
CACTVS 3.341CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14
OpenEye OEToolkits 1.5.0CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4
FormulaC18 H21 Br N6 O2 S
Name8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
ChEMBLCHEMBL383189
DrugBankDB07877
ZINCZINC000013679215
PDB chain2fwy Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fwy Structural and quantum chemical studies of 8-aryl-sulfanyl adenine class Hsp90 inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N51 A55 M98 L107 F138 W162
Binding residue
(residue number reindexed from 1)		N35 A39 M82 L91 F122 W146
Annotation score1
Binding affinityMOAD: ic50=200nM
PDBbind-CN: -logKd/Ki=6.70,IC50=200nM
BindingDB: EC50=38.8nM
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:2fwy, PDBe:2fwy, PDBj:2fwy
PDBsum2fwy
PubMed16884307
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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