Structure of PDB 4b12 Chain C Binding Site BS01

Receptor Information
>4b12 Chain C (length=368) 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
RVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLP
IENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTT
ATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYL
YNWKCASFAPAHVGIVLL
Ligand information
Ligand IDC23
InChIInChI=1S/C23H25NO3/c1-16-22-20(26-18-12-14-24-15-13-18)8-5-9-21(22)27-23(16)19(25)11-10-17-6-3-2-4-7-17/h2-9,18,24H,10-15H2,1H3
InChIKeyZUAGYVKWPGUWFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c3oc2cccc(OC1CCNCC1)c2c3C)CCc4ccccc4
CACTVS 3.385Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)CCc4ccccc4
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)CCc4ccccc4
FormulaC23 H25 N O3
Name1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-phenylpropan-1-one
ChEMBLCHEMBL2171221
DrugBank
ZINCZINC000095555459
PDB chain4b12 Chain C Residue 1411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b12 Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, a Promising Target for Anti-Malarial Drug Discovery.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		E97 D98 F103 F105 Y107 Y211 S319 Y334 L367 L410
Binding residue
(residue number reindexed from 1)		E71 D72 F77 F79 Y81 Y185 S277 Y292 L325 L368
Annotation score1
Binding affinityMOAD: ic50=10.2uM
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 L368
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:4b12, PDBe:4b12, PDBj:4b12
PDBsum4b12
PubMed23035716
UniProtA5K1A2

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