Structure of PDB 6u9a Chain A Binding Site BS01

Receptor Information
>6u9a 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDRIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDQ2A
InChIInChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1
InChIKeyGWFJRSCGJINASO-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)F)CN2CCC[C@@H](C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6
CACTVS 3.385Nc1ncnc2n(C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12
CACTVS 3.385Nc1ncnc2n(C[C@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12
ACDLabs 12.01C(C2CN(Cc1cccc(S(=O)(F)=O)c1)CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)N
FormulaC25 H24 F I N6 O4 S2
Name3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
ChEMBL
DrugBank
ZINC
PDB chain6u9a 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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PDB6u9a Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N51 A55 M98 D102 L107 I110 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		N36 A40 M83 D87 L92 I95 F123 Y124 W147
Annotation score1
Binding affinityMOAD: Ki=164nM
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:6u9a, PDBe:6u9a, PDBj:6u9a
PDBsum6u9a
PubMed32009391
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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