Structure of PDB 4a95 Chain A Binding Site BS01

Receptor Information
>4a95 Chain A (length=384) 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
SSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFN
LYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDK
YSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVF
EDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
Ligand information
Ligand ID9MT
InChIInChI=1S/C18H22N2OS/c1-4-5-7-15-13(2)20-17-9-8-14(21-3)12-16(17)18(15)22-11-6-10-19/h8-9,12H,4-7,11H2,1-3H3
InChIKeyUJFIVLIFWNFOIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N
OpenEye OEToolkits 1.9.2CCCCc1c(nc2ccc(cc2c1SCCC#N)OC)C
ACDLabs 12.01N#CCCSc1c2cc(OC)ccc2nc(c1CCCC)C
FormulaC18 H22 N2 O S
Name3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE
ChEMBLCHEMBL2079453
DrugBank
ZINCZINC000002327661
PDB chain4a95 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a95 Discovery of Plasmodium Vivax N-Myristoyltransferase Inhibitors: Screening, Synthesis, and Structural Characterization of Their Binding Mode.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		V96 E97 D98 F103 F105 Y211 H213 F226 S319 L330 Y334 N365
Binding residue
(residue number reindexed from 1)		V70 E71 D72 F77 F79 Y185 H187 F200 S293 L304 Y308 N339
Annotation score1
Binding affinityMOAD: Ki=1.73uM
PDBbind-CN: -logKd/Ki=5.76,Ki=1.73uM
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 L384
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:4a95, PDBe:4a95, PDBj:4a95
PDBsum4a95
PubMed22439843
UniProtA5K1A2

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