Structure of PDB 4ufv Chain A Binding Site BS02

Receptor Information
>4ufv Chain A (length=385) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYV
CDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTW
HIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLA
PVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIG
FSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQF
NLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGND
KYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSV
FEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
Ligand information
Ligand ID31A
InChIInChI=1S/C21H25N3O3/c1-26-17-6-4-5-15(13-17)14-20(22)24-21(25)18-7-2-3-8-19(18)27-16-9-11-23-12-10-16/h2-8,13,16,23H,9-12,14H2,1H3,(H2,22,24,25)
InChIKeyWTWXRFGIIFJWMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cccc(c1)CC(=N)NC(=O)c2ccccc2OC3CCNCC3
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)c1
ACDLabs 12.01O=C(c2c(OC1CCNCC1)cccc2)NC(=[N@H])Cc3cccc(OC)c3
OpenEye OEToolkits 1.9.2[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccccc2OC3CCNCC3
FormulaC21 H25 N3 O3
NameN-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
ChEMBL
DrugBank
ZINCZINC000263621197
PDB chain4ufv Chain A Residue 1001 [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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PDB4ufv Discovery of Pyridyl-Based Inhibitors of Plasmodium Falciparum N-Myristoyltransferase
Resolution1.75 Å
Binding residue
(original residue number in PDB)		E97 D98 F103 F105 Y107 Y211 Y315 S319 Y334 L367 L410
Binding residue
(residue number reindexed from 1)		E72 D73 F78 F80 Y82 Y186 Y290 S294 Y309 L342 L385
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N161 F162 L163 T197 L410
Catalytic site (residue number reindexed from 1) N136 F137 L138 T172 L385
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:4ufv, PDBe:4ufv, PDBj:4ufv
PDBsum4ufv
PubMed26962430
UniProtA5K1A2

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