Structure of PDB 5xqd Chain A Binding Site BS01

Receptor Information
>5xqd 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 ID8CF
InChIInChI=1S/C19H17ClN2O5/c1-3-16(25)21-19-17(10-4-6-11(26-2)7-5-10)18(22-27-19)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
InChIKeyTWSMBEWMAUAXGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
OpenEye OEToolkits 2.0.6CCC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
FormulaC19 H17 Cl N2 O5
NameN-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide
ChEMBLCHEMBL3342582
DrugBank
ZINCZINC000299837985
PDB chain5xqd 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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PDB5xqd Crystal structure of Human Hsp90 with FS2
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 D54 A55 D93 I96 G97 M98 L107 G108 F138 T184
Binding residue
(residue number reindexed from 1)		N35 D38 A39 D77 I80 G81 M82 L91 G92 F122 T168
Annotation score1
Binding affinityBindingDB: IC50=37nM
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:5xqd, PDBe:5xqd, PDBj:5xqd
PDBsum5xqd
PubMed
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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