Structure of PDB 6ewf Chain A Binding Site BS02

Receptor Information
>6ewf 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 ID31A
InChIInChI=1S/C21H25N3O3/c1-26-17-6-4-5-15(13-17)14-20(22)24-21(25)18-7-2-3-8-19(18)27-16-9-11-23-12-10-16/h2-8,13,16,23H,9-12,14H2,1H3,(H2,22,24,25)
InChIKeyWTWXRFGIIFJWMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cccc(c1)CC(=N)NC(=O)c2ccccc2OC3CCNCC3
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)c1
ACDLabs 12.01O=C(c2c(OC1CCNCC1)cccc2)NC(=[N@H])Cc3cccc(OC)c3
OpenEye OEToolkits 1.9.2[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccccc2OC3CCNCC3
FormulaC21 H25 N3 O3
NameN-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
ChEMBL
DrugBank
ZINCZINC000263621197
PDB chain6ewf Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ewf How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
Resolution1.53517 Å
Binding residue
(original residue number in PDB)		V81 E82 D83 F88 F90 Y92 Y217 S330 Y345 M377 L421
Binding residue
(residue number reindexed from 1)		V71 E72 D73 F78 F80 Y82 Y207 S320 Y335 M367 L411
Annotation score1
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
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Cellular Component
External links
PDB RCSB:6ewf, PDBe:6ewf, PDBj:6ewf
PDBsum6ewf
PubMed31423787
UniProtQ4Q5S8

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