Structure of PDB 4b14 Chain C Binding Site BS01

Receptor Information
>4b14 Chain C (length=367) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVC
DVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWH
IGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAP
VLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGF
VEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPI
ENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTA
TFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLY
NWKCASFAPAHVGIVLL
Ligand information
Ligand ID4XB
InChIInChI=1S/C23H25NO5/c1-15-21-19(28-17-9-11-24-12-10-17)7-4-8-20(21)29-22(15)23(25)27-14-16-5-3-6-18(13-16)26-2/h3-8,13,17,24H,9-12,14H2,1-2H3
InChIKeyMODWRRKHFAUNLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
ACDLabs 12.01O=C(OCc1cccc(OC)c1)c4oc3cccc(OC2CCNCC2)c3c4C
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)OCc4cccc(c4)OC
FormulaC23 H25 N O5
Name3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
ChEMBLCHEMBL2171216
DrugBank
ZINCZINC000095555883
PDB chain4b14 Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b14 Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, a Promising Target for Anti-Malarial Drug Discovery.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E97 D98 F103 F105 Y107 Y211 H213 S319 Y334 L367 L388 L410
Binding residue
(residue number reindexed from 1)		E71 D72 F77 F79 Y81 Y185 H187 S276 Y291 L324 L345 L367
Annotation score1
Binding affinityMOAD: ic50=0.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) N161 F162 L163 T197 L410
Catalytic site (residue number reindexed from 1) N135 F136 L137 T171 L367
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:4b14, PDBe:4b14, PDBj:4b14
PDBsum4b14
PubMed23035716
UniProtA5K1A2

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