Structure of PDB 5aqj Chain C Binding Site BS01

Receptor Information
>5aqj Chain C (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERL
IGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGR
PKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYF
NDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDL
GGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHK
KDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRA
RFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLL
QDFFNGKELNKSINPDEAVAYGAAVQAAILS
Ligand information
Ligand IDQ88
InChIInChI=1S/C5H6N6/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H5,6,7,8,9,10,11)
InChIKeyPFUVOLUPRFCPMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1[nH]c2ncnc(N)c2n1
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)[nH]c(n2)N)N
ACDLabs 12.01n1c(c2nc(N)nc2nc1)N
FormulaC5 H6 N6
Name9H-purine-6,8-diamine;
8-aminoadenine
ChEMBLCHEMBL565451
DrugBank
ZINCZINC000004367295
PDB chain5aqj Chain C Residue 1383 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aqj A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		R272 S275 G339 R342
Binding residue
(residue number reindexed from 1)		R272 S275 G339 R342
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D10 K71 E175 D199
Catalytic site (residue number reindexed from 1) D10 K71 E175 D199
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:5aqj, PDBe:5aqj, PDBj:5aqj
PDBsum5aqj
PubMed27708405
UniProtP11142|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)

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