Structure of PDB 6qdb Chain A Binding Site BS02

Receptor Information
>6qdb 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 IDHWQ
InChIInChI=1S/C16H22N6S/c1-21(10-3-7-17)15-14-13(6-11-23-14)19-16(20-15)22(2)12-4-8-18-9-5-12/h6,11-12,18H,3-5,8-10H2,1-2H3
InChIKeyZZVMFUZVPCVUGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCC#N)c1c2c(ccs2)nc(n1)N(C)C3CCNCC3
CACTVS 3.385CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3
FormulaC16 H22 N6 S
Name3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
ChEMBLCHEMBL4638689
DrugBank
ZINC
PDB chain6qdb Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qdb Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F90 G205 Y217 Y345 L421
Binding residue
(residue number reindexed from 1)		F80 G195 Y207 Y335 L411
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:6qdb, PDBe:6qdb, PDBj:6qdb
PDBsum6qdb
PubMed32575985
UniProtQ4Q5S8

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