Structure of PDB 3ft5 Chain A Binding Site BS01

Receptor Information
>3ft5 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDMO8
InChIInChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
InChIKeyONZWAEXRMZGFAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1nc(N)nc2CCSCc12
OpenEye OEToolkits 1.5.0Cc1c2c(nc(n1)N)CCSC2
ACDLabs 10.04n1c(c2c(nc1N)CCSC2)C
FormulaC8 H11 N3 S
Name4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
ChEMBL
DrugBankDB08194
ZINCZINC000000077255
PDB chain3ft5 Chain A Residue 237 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ft5 Fragment-based Identification of Hsp90 Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A55 M98 L107 T109
Binding residue
(residue number reindexed from 1)		A40 M83 L92 T94
Annotation score1
Binding affinityMOAD: ic50=15uM
PDBbind-CN: -logKd/Ki=4.82,IC50=15uM
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:3ft5, PDBe:3ft5, PDBj:3ft5
PDBsum3ft5
PubMed19301319
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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