Structure of PDB 5a28 Chain A Binding Site BS02

Receptor Information
>5a28 Chain A (length=411) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWT
PNMEAADDIHAIYELLRDNYVEDDDSMFRFNYSEEFLQWALCPPNYIPDW
HVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGEGEEAAKYDEP
RHICEINFLCVHKQLREKRLAPILIKEATRRVNRTNVWQAVYTAGVLLPT
PYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPSAPK
NSGLREMKPSDVPQVRRILMNYLDSFDVGPVFSDAEISHYLLPRDGVVFT
YVVENDKKVTDFFSFYRIPSTVIGNSNYNLLNAAYVHYYAATSIPLHQLI
LDLLIVAHSRGFDVCNMVEILDNRSFVEQLKFGAGDGHLRYYFYNWAYPK
IKPSQVALVML
Ligand information
Ligand IDTUQ
InChIInChI=1S/C20H24ClN5O2/c1-12-16(13(2)26(3)25-12)11-19-23-24-20(28-19)17-10-14(21)4-5-18(17)27-15-6-8-22-9-7-15/h4-5,10,15,22H,6-9,11H2,1-3H3
InChIKeyAYWNZLSZEHOECC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(Cc2oc(nn2)c3cc(Cl)ccc3OC4CCNCC4)c1C
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3cc(ccc3OC4CCNCC4)Cl
FormulaC20 H24 Cl N5 O2
Name4-(4-chloro-2-{5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}phenoxy)piperidine
ChEMBLCHEMBL3770219
DrugBank
ZINCZINC000584905762
PDB chain5a28 Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5a28 Discovery of High Affinity Inhibitors of Leishmania Donovani N-Myristoyltransferase.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		D83 F88 F90 Y92 Y217 F218 H219 S330 Y345 N376 M377 L421
Binding residue
(residue number reindexed from 1)		D73 F78 F80 Y82 Y207 F208 H209 S320 Y335 N366 M367 L411
Annotation score1
Binding affinityMOAD: Ki=0.01uM
BindingDB: Ki=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) N167 F168 L169 T203 L421
Catalytic site (residue number reindexed from 1) N157 F158 L159 T193 L411
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
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5a28, PDBe:5a28, PDBj:5a28
PDBsum5a28
PubMed26962429
UniProtQ4Q5S8

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