Structure of PDB 5umb Chain D Binding Site BS01

Receptor Information
>5umb Chain D (length=377) Species: 5843 (Plasmodium falciparum NF54) [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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5umb Chain D Residue 503 [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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PDB5umb Repurposing drugs to target the malaria parasite unfolding protein response.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T38 Y39 G223 G224 E290 K293 R294 S297 G360 G361 R364
Binding residue
(residue number reindexed from 1)		T11 Y12 G196 G197 E263 K266 R267 S270 G333 G334 R337
Annotation score5
Enzymatic activity
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:5umb, PDBe:5umb, PDBj:5umb
PDBsum5umb
PubMed29985421
UniProtQ05866|BIP_PLAFO Endoplasmic reticulum chaperone BIP (Gene Name=BIP)

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