Structure of PDB 3fzh Chain A Binding Site BS01

Receptor Information
>3fzh Chain A (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDA
AKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQ
VEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQ
RQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGT
FDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDIS
ENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEE
LNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFF
NGKELNKSINPDEAVAYGAAVQAAILS
Ligand information
Ligand ID3BH
InChIInChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1
InChIKeyDVGWFQILDUEEGX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.341Nc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2N)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)N)C3C(C(C(O3)CO)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
FormulaC10 H14 N6 O4
Name(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;
8-aminoadenosine
ChEMBLCHEMBL516197
DrugBank
ZINCZINC000005163030
PDB chain3fzh Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fzh Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G202 G230 E268 K271 R272 S275 G339 R342
Binding residue
(residue number reindexed from 1)		G198 G226 E264 K267 R268 S271 G335 R338
Annotation score1
Binding affinityBindingDB: Kd=7000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D10 K71 E175 D199
Catalytic site (residue number reindexed from 1) D6 K67 E171 D195
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:3fzh, PDBe:3fzh, PDBj:3fzh
PDBsum3fzh
PubMed19256508
UniProtP11142|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)

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