Structure of PDB 3ldp Chain B Binding Site BS01

Receptor Information
>3ldp Chain B (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERL
IGDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTK
PYIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAY
FNDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDL
GGGTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTG
KDVRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRA
KFEELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLV
KEFFNGKEPSRGINPDEAVAYGAAVQAGVLS
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 chain3ldp Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ldp Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y39 G227 G255 E293 K296 R297 S300 G364 R367 I368 D391
Binding residue
(residue number reindexed from 1)		Y14 G202 G230 E268 K271 R272 S275 G339 R342 I343 D366
Annotation score1
Binding affinityMOAD: Kd=2.41uM
BindingDB: koff=0.4s-1,Kd=2.41e+3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D34 K96 E201 D224
Catalytic site (residue number reindexed from 1) D9 K71 E176 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:3ldp, PDBe:3ldp, PDBj:3ldp
PDBsum3ldp
PubMed21526763
UniProtP11021|BIP_HUMAN Endoplasmic reticulum chaperone BiP (Gene Name=HSPA5)

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