Structure of PDB 8fbq Chain A Binding Site BS02

Receptor Information
>8fbq Chain A (length=385) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYV
CDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTW
HIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLA
PVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIG
FSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQF
NLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGND
KYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSV
FEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
Ligand information
Ligand IDXOQ
InChIInChI=1S/C23H29N5O/c1-17-21(18(2)27(3)26-17)9-15-29-22-8-5-10-25-23(22)19-6-4-7-20(16-19)28-13-11-24-12-14-28/h4-8,10,16,24H,9,11-15H2,1-3H3
InChIKeyHIQVQPNQADMTSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4CCNCC4
ACDLabs 12.01Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c1)N1CCNCC1
CACTVS 3.385Cn1nc(C)c(CCOc2cccnc2c3cccc(c3)N4CCNCC4)c1C
FormulaC23 H29 N5 O
Name1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
ChEMBL
DrugBank
ZINC
PDB chain8fbq Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fbq Identification of potent and selective N-myristoyltransferase inhibitors of Plasmodium vivax liver stage hypnozoites and schizonts.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F105 T197 Y211 S319 Y334
Binding residue
(residue number reindexed from 1)		F80 T172 Y186 S294 Y309
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.97: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006499 N-terminal protein myristoylation
GO:0018008 N-terminal peptidyl-glycine N-myristoylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8fbq, PDBe:8fbq, PDBj:8fbq
PDBsum8fbq
PubMed37669940
UniProtA5K1A2

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