Structure of PDB 4bbh Chain A Binding Site BS02

Receptor Information
>4bbh 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 IDYBN
InChIInChI=1S/C22H23NO4S/c1-25-17-6-4-5-15(13-17)14-26-22(24)21-20(27-16-9-11-23-12-10-16)18-7-2-3-8-19(18)28-21/h2-8,13,16,23H,9-12,14H2,1H3
InChIKeyGEVWCNOQZDSSIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c1
ACDLabs 12.01O=C(OCc1cccc(OC)c1)c4sc2ccccc2c4OC3CCNCC3
OpenEye OEToolkits 1.7.6COc1cccc(c1)COC(=O)c2c(c3ccccc3s2)OC4CCNCC4
FormulaC22 H23 N O4 S
Name3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate
ChEMBLCHEMBL2312449
DrugBank
ZINCZINC000095594473
PDB chain4bbh 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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PDB4bbh Discovery of Novel and Ligand-Efficient Inhibitors of Plasmodium Falciparum and Plasmodium Vivax N-Myristoyltransferase.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		F105 Y211 H213 Y315 Y334 S335 N365 A366 L367 L388 V408 L409 L410
Binding residue
(residue number reindexed from 1)		F79 Y185 H187 Y289 Y308 S309 N339 A340 L341 L362 V382 L383 L384
Annotation score1
Binding affinityMOAD: Ki=0.08uM
PDBbind-CN: -logKd/Ki=7.10,Ki=0.08uM
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:4bbh, PDBe:4bbh, PDBj:4bbh
PDBsum4bbh
PubMed23170970
UniProtA5K1A2

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