Structure of PDB 6qda Chain A Binding Site BS03

Receptor Information
>6qda 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 IDHWZ
InChIInChI=1S/C19H26N6/c1-23-13-9-15(10-14-23)25(3)19-21-17-8-5-4-7-16(17)18(22-19)24(2)12-6-11-20/h4-5,7-8,15H,6,9-10,12-14H2,1-3H3
InChIKeyMSXKDQJJTLQTRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N
FormulaC19 H26 N6
Name3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile
ChEMBLCHEMBL4642741
DrugBank
ZINC
PDB chain6qda Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qda Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F90 T203 G205 Y217 H219 Y345 N376 L421
Binding residue
(residue number reindexed from 1)		F80 T193 G195 Y207 H209 Y335 N366 L411
Annotation score1
Binding affinityMOAD: ic50=0.24uM
Enzymatic activity
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:6qda, PDBe:6qda, PDBj:6qda
PDBsum6qda
PubMed32575985
UniProtQ4Q5S8

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