Structure of PDB 5a27 Chain A Binding Site BS02

Receptor Information
>5a27 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 IDTUT
InChIInChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-13-15(22)5-6-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26)
InChIKeyASGVJWYYPPACHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc(c1)CC(=N)NC(=O)c2cc(ccc2OC3CCNCC3)Cl
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2cc(Cl)ccc2OC3CCNCC3)c1
OpenEye OEToolkits 1.7.6[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2cc(ccc2OC3CCNCC3)Cl
FormulaC21 H24 Cl N3 O3
Name5-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
ChEMBL
DrugBank
ZINCZINC000584905761
PDB chain5a27 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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PDB5a27 Discovery of High Affinity Inhibitors of Leishmania Donovani N-Myristoyltransferase.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		V81 E82 F88 F90 Y92 Y217 F218 F232 Y345 M377 M420 L421
Binding residue
(residue number reindexed from 1)		V71 E72 F78 F80 Y82 Y207 F208 F222 Y335 M367 M410 L411
Annotation score1
Binding affinityMOAD: Ki=0.02uM
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5a27, PDBe:5a27, PDBj:5a27
PDBsum5a27
PubMed26962429
UniProtQ4Q5S8

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