Structure of PDB 4ufw Chain C Binding Site BS02

Receptor Information
>4ufw Chain C (length=367) 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
VEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFNLYAVFTKEEIAHWFLPI
ENVIYTYVNEENGKIKDMISFYSLPSQILGNDKYSTLNAAYSFYNVTTTA
TFKQLMQDAILLAKRNNFDVFNALEVMQNKSVFEDLKFGEGDGSLKYYLY
NWKCASFAPAHVGIVLL
Ligand information
Ligand ID7Y6
InChIInChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-6-5-15(22)13-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26)
InChIKeyLWKDHLRBDHZTMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccc(cc2OC3CCNCC3)Cl
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2ccc(Cl)cc2OC3CCNCC3)c1
ACDLabs 12.01Clc3cc(OC1CCNCC1)c(C(=O)NC(=[N@H])Cc2cccc(OC)c2)cc3
OpenEye OEToolkits 1.9.2COc1cccc(c1)CC(=N)NC(=O)c2ccc(cc2OC3CCNCC3)Cl
FormulaC21 H24 Cl N3 O3
Name4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
ChEMBL
DrugBank
ZINCZINC000263620724
PDB chain4ufw Chain C Residue 1411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ufw Discovery of Pyridyl-Based Inhibitors of Plasmodium Falciparum N-Myristoyltransferase
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E97 D98 F103 F105 Y107 Y211 S319 Y334 N365 A366 L410
Binding residue
(residue number reindexed from 1)		E71 D72 F77 F79 Y81 Y185 S276 Y291 N322 A323 L367
Annotation score1
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 L367
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ufw, PDBe:4ufw, PDBj:4ufw
PDBsum4ufw
PubMed26962430
UniProtA5K1A2

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