Structure of PDB 5aqt Chain A Binding Site BS01

Receptor Information
>5aqt Chain A (length=380) 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
QDFFNGKELNKSINPDEAVAYGAAVQAAIL
Ligand information
Ligand ID5P7
InChIInChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1
InChIKeyCXHFBVLYDOBWST-STRQVWJDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ncn2)NC3CC(C(C3O)O)CO
CACTVS 3.385OC[CH]1C[CH](Nc2ncnc3ccccc23)[CH](O)[CH]1O
FormulaC14 H17 N3 O3
Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000584904772
PDB chain5aqt Chain A Residue 1381 [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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PDB5aqt A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G230 E268 K271 R272 S275 G339 R342
Binding residue
(residue number reindexed from 1)		G230 E268 K271 R272 S275 G339 R342
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.51,Kd=0.31mM
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:5aqt, PDBe:5aqt, PDBj:5aqt
PDBsum5aqt
PubMed27708405
UniProtP11142|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)

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