Structure of PDB 5g22 Chain A Binding Site BS02

Receptor Information
>5g22 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]
IDYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYV
CDVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTW
HIGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLA
PVLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIG
FSSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQF
NLYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGND
KYSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSV
FEDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
Ligand information
Ligand IDYN4
InChIInChI=1S/C25H27N5O3S/c1-2-32-25(31)21-16-28-22-6-5-19(14-20(22)24(21)34-13-3-8-26)33-17-18-4-7-23(29-15-18)30-11-9-27-10-12-30/h4-7,14-16,27H,2-3,9-13,17H2,1H3
InChIKeyBOXNSEIJTUHQDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OCc3ccc(nc3)N4CCNCC4
CACTVS 3.385CCOC(=O)c1cnc2ccc(OCc3ccc(nc3)N4CCNCC4)cc2c1SCCC#N
FormulaC25 H27 N5 O3 S
NameETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)
ChEMBLCHEMBL4172252
DrugBank
ZINCZINC000584905734
PDB chain5g22 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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PDB5g22 Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		E97 D98 F103 F105 Y211 H213 F226 S319 L330 Y334 L388 L410
Binding residue
(residue number reindexed from 1)		E72 D73 F78 F80 Y186 H188 F201 S294 L305 Y309 L363 L385
Annotation score1
Binding affinityMOAD: Ki=0.1uM
PDBbind-CN: -logKd/Ki=7.00,Ki=0.1uM
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:5g22, PDBe:5g22, PDBj:5g22
PDBsum5g22
PubMed28626547
UniProtA5K1A2

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