Structure of PDB 4l94 Chain A Binding Site BS01

Receptor Information
>4l94 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 IDS46
InChIInChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3
InChIKeyNGNUDVSZXGEJKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc(O)cc2
ACDLabs 12.01O=C(N1CCN(C)CC1)c2ccc(O)cc2
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)c2ccc(cc2)O
FormulaC12 H16 N2 O2
Name(4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone
ChEMBL
DrugBank
ZINCZINC000019837141
PDB chain4l94 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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PDB4l94 Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Resolution1.649 Å
Binding residue
(original residue number in PDB)		N51 D93 I96 M98 T184
Binding residue
(residue number reindexed from 1)		N35 D77 I80 M82 T168
Annotation score1
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:4l94, PDBe:4l94, PDBj:4l94
PDBsum4l94
PubMed24751441
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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