Structure of PDB 5aqw Chain A Binding Site BS01

Receptor Information
>5aqw Chain A (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIG
DAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPK
VQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFND
SQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTERNVLIFDLGGGTF
DVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQ
NKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEEL
CSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFN
GRDLNKSINPDEAVAYGAAVQAAILIKST
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 chain5aqw Chain A Residue 1385 [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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PDB5aqw A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		G202 E268 K271 R272 S275 G339 R342
Binding residue
(residue number reindexed from 1)		G197 E263 K266 R267 S270 G334 R337
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D10 K71 E175 D199
Catalytic site (residue number reindexed from 1) D8 K69 E173 D194
Enzyme Commision number 3.6.3.51: Transferred entry: 7.4.2.3.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:5aqw, PDBe:5aqw, PDBj:5aqw
PDBsum5aqw
PubMed27708405
UniProtP0DMV8|HS71A_HUMAN Heat shock 70 kDa protein 1A (Gene Name=HSPA1A)

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