Structure of PDB 4cgo Chain A Binding Site BS03

Receptor Information
>4cgo 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 ID6KV
InChIInChI=1S/C17H24N6S/c1-21-10-5-13(6-11-21)23(3)17-19-14-7-12-24-15(14)16(20-17)22(2)9-4-8-18/h7,12-13H,4-6,9-11H2,1-3H3
InChIKeyJVWILFYYJUGFPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N
ACDLabs 12.01N#CCCN(c2nc(nc1c2scc1)N(C3CCN(C)CC3)C)C
FormulaC17 H24 N6 S
Name3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
ChEMBLCHEMBL4634852
DrugBank
ZINCZINC000098208548
PDB chain4cgo Chain A Residue 1422 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cgo Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors
Resolution1.3 Å
Binding residue
(original residue number in PDB)		F90 N167 T203 G205 Y217 Y345 L421
Binding residue
(residue number reindexed from 1)		F80 N157 T193 G195 Y207 Y335 L411
Annotation score1
Binding affinityMOAD: ic50=0.299uM
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:4cgo, PDBe:4cgo, PDBj:4cgo
PDBsum4cgo
PubMed25075346
UniProtQ4Q5S8

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