Structure of PDB 4b13 Chain A Binding Site BS01

Receptor Information
>4b13 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 IDX25
InChIInChI=1S/C23H23N3O3/c1-15-21-18(27-17-10-12-24-13-11-17)8-5-9-19(21)28-22(15)23-25-20(26-29-23)14-16-6-3-2-4-7-16/h2-9,17,24H,10-14H2,1H3
InChIKeyQVBWWXFSCCHYFK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1c4nc(no4)Cc5ccccc5
CACTVS 3.385Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc5ccccc5)n4
ACDLabs 12.01n1c(onc1Cc2ccccc2)c4oc5cccc(OC3CCNCC3)c5c4C
FormulaC23 H23 N3 O3
Name4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
ChEMBLCHEMBL2171217
DrugBank
ZINCZINC000095556342
PDB chain4b13 Chain A Residue 1411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b13 Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, a Promising Target for Antimalarial Drug Discovery.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		V96 E97 D98 F103 F105 Y211 Y315 S319 Y334 L367 L388 L410
Binding residue
(residue number reindexed from 1)		V71 E72 D73 F78 F80 Y186 Y290 S294 Y309 L342 L363 L385
Annotation score1
Binding affinityMOAD: ic50=2uM
PDBbind-CN: -logKd/Ki=5.70,IC50=2.0uM
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
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Cellular Component
External links
PDB RCSB:4b13, PDBe:4b13, PDBj:4b13
PDBsum4b13
PubMed23035716
UniProtA5K1A2

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