Structure of PDB 6lr9 Chain A Binding Site BS01

Receptor Information
>6lr9 Chain A (length=211) 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
YPITLFVEKER
Ligand information
Ligand IDEOR
InChIInChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
InChIKeyRVJIQAYFTOPTKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C)C)OCO4)N
CACTVS 3.385CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
FormulaC22 H30 N6 O2 S
Name2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
ChEMBLCHEMBL2419346
DrugBank
ZINCZINC000072315658
PDB chain6lr9 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lr9 Complex crystal structure determination and anti-non-small-cell lung cancer activity of the Hsp90 N inhibitor Debio0932.
Resolution2.196 Å
Binding residue
(original residue number in PDB)		N51 A55 M98 L107 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		N36 A40 M83 L92 F123 Y124 W147
Annotation score1
Binding affinityBindingDB: IC50=<100nM
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:6lr9, PDBe:6lr9, PDBj:6lr9
PDBsum6lr9
PubMed33404528
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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