Structure of PDB 8d1s Chain A Binding Site BS01

Receptor Information
>8d1s Chain A (length=377) Species: 57270 (Plasmodium falciparum Palo Alto/Uganda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVIGIDLGTTYSCVGVFKNGRVEILNNELGNRITPSYVSFVDGERKVGE
AAKLEATLHPTQTVFDVKRLIGRKFDDQEVVKDRSLLPYEIVNNQGKPNI
KVQIKDKDTTFAPEQISAMVLEKMKEIAQSFLGKPVKNAVVTVPAYFNDA
QRQATKDAGTIAGLNIVRIINEPTAAALAYGLDKKEETSILVYDLGGGTF
DVSILVIDNGVFEVYATAGNTHLGGEDFDQRVMDYFIKMFKKKNNIDLRT
DKRAIQKLRKEVEIAKRNLSVVHSTQIEIEDIVEGHNFSETLTRAKFEEL
NDDLFRETLEPVKKVLDDAKYEKSKIDEIVLVGGSTRIPKIQQIIKEFFN
GKEPNRGINPDEAVAYGAAIQAGIILG
Ligand information
Ligand IDTO1
InChIInChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
InChIKeyXOKJUSAYZUAMGJ-WOUKDFQISA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 12.01N#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C#N
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N
FormulaC12 H13 N5 O4
Name4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
TOYOCAMYCIN
ChEMBLCHEMBL99668
DrugBankDB13916
ZINCZINC000004217594
PDB chain8d1s Chain A Residue 501 [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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PDB8d1s Targeting Plasmodium falciparum GRP78: nucleoside analogues as agents against the malaria chaperone
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G224 G252 E290 K293 R294 S297 G361 S362 R364 D388
Binding residue
(residue number reindexed from 1)		G197 G225 E263 K266 R267 S270 G334 S335 R337 D361
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:8d1s, PDBe:8d1s, PDBj:8d1s
PDBsum8d1s
PubMed36275624
UniProtW4J0F1

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