Structure of PDB 5znc Chain A Binding Site BS01

Receptor Information
>5znc Chain A (length=242) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECH
YKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRG
DICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGI
SVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGIL
IVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA
Ligand information
Ligand IDQI9
InChIInChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
InChIKeyLOUPRKONTZGTKE-WZBLMQSHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O
CACTVS 3.385COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O
CACTVS 3.385COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]3C[CH]4C=C)c2c1
ACDLabs 12.01O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C
FormulaC20 H24 N2 O2
NameQuinine;
(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
ChEMBLCHEMBL170
DrugBankDB00468
ZINCZINC000003831404
PDB chain5znc Chain A Residue 301 [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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PDB5znc Identifying purine nucleoside phosphorylase as the target of quinine using cellular thermal shift assay.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		V66 S91 C92 G93 Y160 V181 E182 M183 D218
Binding residue
(residue number reindexed from 1)		V63 S88 C89 G90 Y157 V178 E179 M180 D215
Annotation score1
Binding affinityMOAD: Kd=65nM
PDBbind-CN: -logKd/Ki=7.52,Kd=29.9nM
Enzymatic activity
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
2.4.2.44: S-methyl-5'-thioinosine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0004850 uridine phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006218 uridine catabolic process
GO:0009116 nucleoside metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5znc, PDBe:5znc, PDBj:5znc
PDBsum5znc
PubMed30602534
UniProtQ8T9Z7|PNPH_PLAFA Purine nucleoside phosphorylase (Gene Name=PNP)

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