Structure of PDB 5g1z Chain A Binding Site BS02

Receptor Information
>5g1z 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 IDU53
InChIInChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
InChIKeyTZDUQSHGGUOAJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N
OpenEye OEToolkits 2.0.5CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OC
FormulaC16 H16 N2 O3 S
Nameethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
ChEMBLCHEMBL2036502
DrugBank
ZINCZINC000084738748
PDB chain5g1z Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g1z Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V96 E97 D98 F103 F105 Y211 H213 F226 S319 Y334 N365
Binding residue
(residue number reindexed from 1)		V71 E72 D73 F78 F80 Y186 H188 F201 S294 Y309 N340
Annotation score1
Binding affinityMOAD: Ki=4.74uM
PDBbind-CN: -logKd/Ki=5.32,Ki=4.74uM
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:5g1z, PDBe:5g1z, PDBj:5g1z
PDBsum5g1z
PubMed28626547
UniProtA5K1A2

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