Structure of PDB 6qd9 Chain A Binding Site BS02

Receptor Information
>6qd9 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 IDHWT
InChIInChI=1S/C16H24N6S/c1-20(2)9-6-11-22(4)16-18-13-7-12-23-14(13)15(19-16)21(3)10-5-8-17/h7,12H,5-6,9-11H2,1-4H3
InChIKeyJNFSCEZOWFOZJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N
FormulaC16 H24 N6 S
Name3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
ChEMBLCHEMBL4649163
DrugBank
ZINC
PDB chain6qd9 Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6qd9 Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		F90 N167 T203 G205 Y217 H219 Y345 G397 H398 M420 L421
Binding residue
(residue number reindexed from 1)		F80 N157 T193 G195 Y207 H209 Y335 G387 H388 M410 L411
Annotation score1
Binding affinityMOAD: ic50=2.7uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6qd9, PDBe:6qd9, PDBj:6qd9
PDBsum6qd9
PubMed32575985
UniProtQ4Q5S8

[Back to BioLiP]