Structure of PDB 2bt0 Chain A Binding Site BS01

Receptor Information
>2bt0 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDCT5
InChIInChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChIKeyOWPMENVYXDJDOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4
CACTVS 3.341CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3
ACDLabs 10.04O1c2c(OCC1)cc(cc2)c4c(c3cc(c(O)cc3O)CC)nnc4C
FormulaC20 H20 N2 O4
Name4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
ChEMBLCHEMBL399530
DrugBankDB07594
ZINCZINC000008536348
PDB chain2bt0 Chain A Residue 1224 [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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PDB2bt0 Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 D54 A55 D93 I96 G97 L107 G108 F138 T184
Binding residue
(residue number reindexed from 1)		N36 D39 A40 D78 I81 G82 L92 G93 F123 T169
Annotation score1
Binding affinityMOAD: ic50=5.7uM
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:2bt0, PDBe:2bt0, PDBj:2bt0
PDBsum2bt0
PubMed15974572
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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