Structure of PDB 2fwz Chain A Binding Site BS01

Receptor Information
>2fwz Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDH71
InChIInChI=1S/C18H21IN6O2S/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)
InChIKeySUPVGFZUWFMATN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)OCO4
CACTVS 3.341CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc4c(N)ncnc14
ACDLabs 10.04Ic3cc4OCOc4cc3Sc1nc2c(ncnc2n1CCCNC(C)C)N
FormulaC18 H21 I N6 O2 S
Name8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
ChEMBLCHEMBL200102
DrugBankDB12638
ZINCZINC000013679213
PDB chain2fwz 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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PDB2fwz 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)		N36 A40 M83 L92 F123 W147
Annotation score1
Binding affinityMOAD: ic50=50nM
PDBbind-CN: -logKd/Ki=7.30,IC50=50nM
BindingDB: IC50=51nM,EC50=10.00nM
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:2fwz, PDBe:2fwz, PDBj:2fwz
PDBsum2fwz
PubMed16884307
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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