Structure of PDB 4caf Chain A Binding Site BS01

Receptor Information
>4caf 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 ID370
InChIInChI=1S/C21H23N5O2S/c1-12-16(13(2)24-23-12)11-18-25-26-21(28-18)20-19(27-14-7-9-22-10-8-14)15-5-3-4-6-17(15)29-20/h3-6,14,22H,7-11H2,1-2H3,(H,23,24)
InChIKeyBSFSQCSQIOYTCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1nc(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C
CACTVS 3.385Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
OpenEye OEToolkits 1.7.6Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
FormulaC21 H23 N5 O2 S
Name4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
ChEMBLCHEMBL3237436
DrugBank
ZINCZINC000098208399
PDB chain4caf Chain A Residue 1411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4caf Design and Synthesis of High Affinity Inhibitors of Plasmodium Falciparum and Plasmodium Vivax N-Myristoyltransferases Directed by Ligand Efficiency Dependent Lipophilicity (Lelp).
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F105 Y107 Y211 Y315 Y334 S335 N365 A366 L367 L388 L409 L410
Binding residue
(residue number reindexed from 1)		F79 Y81 Y185 Y289 Y308 S309 N339 A340 L341 L362 L383 L384
Annotation score1
Binding affinityMOAD: Ki=75nM
PDBbind-CN: -logKd/Ki=7.12,Ki=75nM
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:4caf, PDBe:4caf, PDBj:4caf
PDBsum4caf
PubMed24641010
UniProtA5K1A2

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