Structure of PDB 4cae Chain B Binding Site BS02

Receptor Information
>4cae Chain B (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 ID3F3
InChIInChI=1S/C23H23N3O3S/c1-27-17-6-4-5-15(13-17)14-20-25-26-23(29-20)22-21(28-16-9-11-24-12-10-16)18-7-2-3-8-1918)30-22/h2-8,13,16,24H,9-12,14H2,1H3
InChIKeyRWKJYYGODHUKPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc(c1)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
ACDLabs 12.01O(c1cccc(c1)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C
CACTVS 3.385COc1cccc(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1
FormulaC23 H23 N3 O3 S
Name4-[(2-{5-[(3-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOL-2-YL}-1-BENZOTHIOPHEN-3-YL)OXY]PIPERIDINE
ChEMBL
DrugBank
ZINC
PDB chain4cae Chain B Residue 1414 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cae Design and Synthesis of High Affinity Inhibitors of Plasmodium Falciparum and Plasmodium Vivax N-Myristoyltransferases Directed by Ligand Efficiency Dependent Lipophilicity (Lelp).
Resolution1.46 Å
Binding residue
(original residue number in PDB)		V96 E97 F103 F105 Y107 Y211 Y315 S319 Y334 S335 N365 A366 L367 L388 L409 L410
Binding residue
(residue number reindexed from 1)		V70 E71 F77 F79 Y81 Y185 Y289 S293 Y308 S309 N339 A340 L341 L362 L383 L384
Annotation score1
Binding affinityMOAD: Ki=18nM
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:4cae, PDBe:4cae, PDBj:4cae
PDBsum4cae
PubMed24641010
UniProtA5K1A2

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