Structure of PDB 6nxg Chain B Binding Site BS02

Receptor Information
>6nxg Chain B (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 IDL7Y
InChIInChI=1S/C23H22ClN3O3/c24-20-6-4-16(5-7-20)18-12-19(22(28)26-14-18)15-25-21-3-1-2-17(13-21)23(29)27-8-10-30-11-9-27/h1-7,12-14,25H,8-11,15H2,(H,26,28)
InChIKeyFGOXIGQZSJLIHW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NCC2=CC(=CNC2=O)c3ccc(cc3)Cl)C(=O)N4CCOCC4
CACTVS 3.385Clc1ccc(cc1)C2=CNC(=O)C(=C2)CNc3cccc(c3)C(=O)N4CCOCC4
ACDLabs 12.01Clc1ccc(cc1)C2=CNC(=O)C(=C2)CNc3cccc(c3)C(N4CCOCC4)=O
FormulaC23 H22 Cl N3 O3
Name5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one
ChEMBLCHEMBL4574936
DrugBank
ZINCZINC000012670721
PDB chain6nxg Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nxg Identification of Selective Inhibitors ofPlasmodiumN-Myristoyltransferase by High-Throughput Screening.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V96 D98 F105 Y211 F226 L330 Y334 N365 A366
Binding residue
(residue number reindexed from 1)		V71 D73 F80 Y186 F201 L305 Y309 N340 A341
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:6nxg, PDBe:6nxg, PDBj:6nxg
PDBsum6nxg
PubMed31850752
UniProtA5K1A2

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