Structure of PDB 5aqh Chain A Binding Site BS01

Receptor Information
>5aqh Chain A (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 IDZVO
InChIInChI=1S/C8H8N6/c1-14-8-5-4(6(9)13-14)2-10-7(5)11-3-12-8/h2-3H,1H3,(H2,9,13)(H,10,11,12)
InChIKeyAJJBAXSCYXENBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1N=C(N)c2c[nH]c3ncnc1c23
OpenEye OEToolkits 1.7.6CN1c2c3c(c[nH]c3ncn2)C(=N1)N
FormulaC8 H8 N6
Name5-methyl-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine
ChEMBL
DrugBank
ZINCZINC000584905718
PDB chain5aqh 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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PDB5aqh 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 S275 G339 R342
Binding residue
(residue number reindexed from 1)		R272 S275 G339 R342
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.46,Kd=3.5mM
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:5aqh, PDBe:5aqh, PDBj:5aqh
PDBsum5aqh
PubMed27708405
UniProtP11142|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)

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