Structure of PDB 2h55 Chain A Binding Site BS01

Receptor Information
>2h55 Chain A (length=209) 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
YPITLFVEK
Ligand information
Ligand IDDZ8
InChIInChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
InChIKeyJPPCGDGMQGJGQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)NCCCn1c(nc2c1nc(nc2N)F)Cc3cc4c(cc3I)OCO4
CACTVS 3.341CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c(N)nc(F)nc14
ACDLabs 10.04Fc1nc2n(c(nc2c(n1)N)Cc3cc4OCOc4cc3I)CCCNC(C)C
FormulaC19 H22 F I N6 O2
Name2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
ChEMBLCHEMBL200001
DrugBank
ZINC
PDB chain2h55 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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PDB2h55 Structural and quantum chemical studies of 8-aryl-sulfanyl adenine class Hsp90 inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N51 A55 G97 M98 L107 F138 W162
Binding residue
(residue number reindexed from 1)		N36 A40 G82 M83 L92 F123 W147
Annotation score1
Binding affinityBindingDB: EC50=50.4nM
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
View graph for
Biological Process
External links
PDB RCSB:2h55, PDBe:2h55, PDBj:2h55
PDBsum2h55
PubMed16884307
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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