Structure of PDB 6qdg Chain A Binding Site BS03

Receptor Information
>6qdg 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 IDHXN
InChIInChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3
InChIKeyYQHWFKUKSRPCIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)c1nc2ccc(cc2c(n1)N(C)CCC#N)Br
FormulaC18 H25 Br N6
Name3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile
ChEMBLCHEMBL4636212
DrugBank
ZINC
PDB chain6qdg 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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PDB6qdg Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		F90 G205 Y217 Y345 V378 G395 D396 G397 H398 M420
Binding residue
(residue number reindexed from 1)		F80 G195 Y207 Y335 V368 G385 D386 G387 H388 M410
Annotation score1
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:6qdg, PDBe:6qdg, PDBj:6qdg
PDBsum6qdg
PubMed32575985
UniProtQ4Q5S8

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