Structure of PDB 2xdl Chain A Binding Site BS01

Receptor Information
>2xdl 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 ID2DL
InChIInChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3
InChIKeyBQJODPIMMWWMFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCN(CC)C(=O)c1ccc(c(c1)OC)O
CACTVS 3.352CCN(CC)C(=O)c1ccc(O)c(OC)c1
ACDLabs 10.04O=C(c1cc(OC)c(O)cc1)N(CC)CC
FormulaC12 H17 N O3
Name2-METHYL-4-DIETHYLAMIDE-PHENOL
ChEMBLCHEMBL1229908
DrugBankDB08989
ZINCZINC000000000266
PDB chain2xdl Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xdl Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 L107 F138 T184 E223
Binding residue
(residue number reindexed from 1)		N35 A39 D77 M82 L91 F122 T168 E207
Annotation score1
Binding affinityMOAD: Kd=790uM
PDBbind-CN: -logKd/Ki=3.10,Kd=790uM
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:2xdl, PDBe:2xdl, PDBj:2xdl
PDBsum2xdl
PubMed20718493
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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