Structure of PDB 3ldq Chain A Binding Site BS01

Receptor Information
>3ldq 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 ID3P1
InChIInChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
InChIKeyNAHSCHKAPXMNFP-NVQRDWNXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N
CACTVS 3.352Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
CACTVS 3.352Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc5ccccc5n4)nc12
FormulaC20 H21 N7 O4
Name8-[(quinolin-2-ylmethyl)amino]adenosine
ChEMBLCHEMBL1614768
DrugBank
ZINCZINC000064490880
PDB chain3ldq 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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PDB3ldq Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G202 E268 K271 R272 S275 G339 R342
Binding residue
(residue number reindexed from 1)		G198 E264 K267 R268 S271 G335 R338
Annotation score1
Binding affinityMOAD: Kd=2.41uM
PDBbind-CN: -logKd/Ki=5.36,Ki=4.32uM
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:3ldq, PDBe:3ldq, PDBj:3ldq
PDBsum3ldq
PubMed21526763
UniProtP11142|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)

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