Structure of PDB 5xr5 Chain A Binding Site BS01

Receptor Information
>5xr5 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]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVEK
Ligand information
Ligand ID8CR
InChIInChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27)
InChIKeyDXGLAMIYOFRRGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O
FormulaC21 H21 Cl N2 O5
NameN-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide
ChEMBLCHEMBL3342585
DrugBank
ZINCZINC000299831525
PDB chain5xr5 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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PDB5xr5 Crystal structure of Human Hsp90 with FS4
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 S52 A55 K58 D93 I96 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N35 S36 A39 K42 D77 I80 G81 M82 F122 T168
Annotation score1
Binding affinityBindingDB: IC50=42nM
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:5xr5, PDBe:5xr5, PDBj:5xr5
PDBsum5xr5
PubMed
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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