Structure of PDB 2yne Chain B Binding Site BS02

Receptor Information
>2yne 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 IDYNE
InChIInChI=1S/C22H25N5O2S/c1-13-17(14(2)27(3)26-13)12-19-24-25-22(29-19)21-20(28-15-8-10-23-11-9-15)16-6-4-5-7-18(16)30-21/h4-7,15,23H,8-12H2,1-3H3
InChIKeyXZORQADPEUSNQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
ACDLabs 12.01n1n(c(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C)C
CACTVS 3.385Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C
FormulaC22 H25 N5 O2 S
Name2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole
ChEMBLCHEMBL3237438
DrugBank
ZINCZINC000095921427
PDB chain2yne Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yne Validation of N-Myristoyltransferase as an Antimalarial Drug Target Using an Integrated Chemical Biology Approach.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		E97 F105 Y211 Y315 Y334 S335 N365 A366 L367 L388 L409 L410
Binding residue
(residue number reindexed from 1)		E71 F79 Y185 Y289 Y308 S309 N339 A340 L341 L362 L383 L384
Annotation score1
Binding affinityMOAD: Ki=2.7nM
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:2yne, PDBe:2yne, PDBj:2yne
PDBsum2yne
PubMed24451586
UniProtA5K1A2

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