Structure of PDB 6qdf Chain A Binding Site BS03

Receptor Information
>6qdf 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 IDHWN
InChIInChI=1S/C20H30N6S/c1-20(2,3)16-12-15-17(27-16)18(25(5)10-7-9-21)23-19(22-15)26(6)14-8-11-24(4)13-14/h12,14H,7-8,10-11,13H2,1-6H3/t14-/m0/s1
InChIKeyIIIBKWKCKFKYOT-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)[C@H]3CCN(C3)C)N(C)CCC#N
CACTVS 3.385CN1CC[CH](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C
CACTVS 3.385CN1CC[C@@H](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)C3CCN(C3)C)N(C)CCC#N
FormulaC20 H30 N6 S
Name3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
ChEMBL
DrugBank
ZINC
PDB chain6qdf 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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PDB6qdf Novel Thienopyrimidine Inhibitors of Leishmania N -Myristoyltransferase with On-Target Activity in Intracellular Amastigotes.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		F90 G205 Y217 H219 F232 Y345 M420 L421
Binding residue
(residue number reindexed from 1)		F80 G195 Y207 H209 F222 Y335 M410 L411
Annotation score1
Binding affinityMOAD: ic50=1.2uM
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:6qdf, PDBe:6qdf, PDBj:6qdf
PDBsum6qdf
PubMed32575985
UniProtQ4Q5S8

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