Structure of PDB 5aqs Chain A Binding Site BS01

Receptor Information
>5aqs Chain A (length=382) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTER
LIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAG
RPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAY
FNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFD
LGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKH
KKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITR
ARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKL
LQDFFNGKELNKSINPDEAVAYGAAVQAAILS
Ligand information
Ligand ID1SQ
InChIInChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
InChIKeyOSILBMSORKFRTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2c(cc1)cccc2)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2N
CACTVS 3.341Nc1nccc2ccccc12
FormulaC9 H8 N2
NameISOQUINOLIN-1-AMINE;
1-AMINO-ISOQUINOLINE
ChEMBLCHEMBL62083
DrugBank
ZINCZINC000000154817
PDB chain5aqs Chain A Residue 1382 [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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PDB5aqs A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R272 G339 R342
Binding residue
(residue number reindexed from 1)		R273 G340 R343
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D10 K71 E175 D199
Catalytic site (residue number reindexed from 1) D11 K72 E176 D200
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:5aqs, PDBe:5aqs, PDBj:5aqs
PDBsum5aqs
PubMed27708405
UniProtP11142|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)

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