Structure of PDB 3inw Chain A Binding Site BS01

Receptor Information
>3inw 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]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDJZB
InChIInChI=1S/C24H29ClN2O6/c25-23-18-14-17(26-33-16-21(30)27-11-7-5-8-12-27)10-6-3-1-2-4-9-13-32-24(31)22(18)19(28)15-20(23)29/h2,4,6,10,15,28-29H,1,3,5,7-9,11-14,16H2/b4-2+,10-6+,26-17-
InChIKeyXNRNAVTUUGISQH-VCKBHWIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(c2c(c(c1O)Cl)CC(=NOCC(=O)N3CCCCC3)C=CCCC=CCCOC2=O)O
ACDLabs 11.02O=C2OCCC=CCCC=C\C(=N\OCC(=O)N1CCCCC1)Cc3c2c(O)cc(O)c3Cl
OpenEye OEToolkits 1.7.0c1c(c2c(c(c1O)Cl)C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCOC2=O)O
CACTVS 3.352Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc2c1Cl)=NOCC(=O)N3CCCCC3
CACTVS 3.352Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1Cl)=N/OCC(=O)N3CCCCC3
FormulaC24 H29 Cl N2 O6
Name(5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]
ChEMBLCHEMBL564932
DrugBank
ZINCZINC000101847308
PDB chain3inw Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3inw Inhibition of HSP90 with pochoximes: SAR and structure-based insights.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N51 D54 K58 D93 M98 L103 L107 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N35 D38 K42 D77 M82 L87 L91 F122 W146 T168
Annotation score1
Binding affinityMOAD: ic50=0.039uM
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:3inw, PDBe:3inw, PDBj:3inw
PDBsum3inw
PubMed19856365
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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