Structure of PDB 8uk6 Chain A Binding Site BS02

Receptor Information
>8uk6 Chain A (length=573) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PERSMFSEGFLGDLHKPGEEPQMYPELLEEHKKFICDKVYTRFPPEPNGF
LHIGHSKAIMVNFGYAQFNKGNCYLRFDDTNPEAEEEVYFNSIKEMVSWL
GYKPWKITYSSDYFDELYELAIKLIKSDKAYICHCTPEEVKASRGLGERV
ACKHRFQTVEHNLREFENMKNGKYNVGEATLRMKQDLNSPSPQMWDLVAY
RVLNTPHHRTGDKWKIYPTYDFTHCLVDSFENITHSLCTTEFVLSRESYE
WLCDALHVYRPAQREYGRLNLTGTIMSKRKIAKLVNEGYVRGWDDPRLYT
LEGIKRRGVPPGAILSFINTLGVTTSTTNIQTVRFESAVRNYLDQTTPRL
MMVLHPIEVVIDNLDESFSLDVEIPYKPGKDEKSMGYRKLTFSKHIYIDE
NDVRAEPADKEFYRLAPGQPVGLMRVPFNISFKSIEEKDGKKIVHVNYDE
GVKAKPKTYIQWIPKDTAVHIKEVRIYNQLFKSENPSAHPEGYLKDINPD
SEEVLRNAVVEENLKDIVAKSPMNIEIPGSAFNIKENKGNNTVRFQALRE
GYFCLDKDSKEDGLILNRIVSLK
Ligand information
Ligand IDWVK
InChIInChI=1S/C11H9N3OS/c15-10(5-4-9-3-1-8-16-9)14-11-12-6-2-7-13-11/h1-8H,(H,12,13,14,15)/b5-4+
InChIKeyYHXZJZATPFHLGR-SNAWJCMRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1ncccn1)C=Cc2sccc2
ACDLabs 12.01O=C(/C=C/c1cccs1)Nc1ncccn1
OpenEye OEToolkits 2.0.7c1cc(sc1)C=CC(=O)Nc2ncccn2
OpenEye OEToolkits 2.0.7c1cc(sc1)/C=C/C(=O)Nc2ncccn2
CACTVS 3.385O=C(Nc1ncccn1)\C=C\c2sccc2
FormulaC11 H9 N3 O S
Name(2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8uk6 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uk6 Allosteric inhibition of tRNA synthetase Gln4 by N-pyrimidinyl-beta-thiophenylacrylamides exerts highly selective antifungal activity.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		F263 H265 T494 I495 I501 Y519 T520
Binding residue
(residue number reindexed from 1)		F50 H52 T274 I275 I281 Y299 T300
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.18: glutamine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004819 glutamine-tRNA ligase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
GO:1990825 sequence-specific mRNA binding
Biological Process
GO:0000472 endonucleolytic cleavage to generate mature 5'-end of SSU-rRNA from (SSU-rRNA, 5.8S rRNA, LSU-rRNA)
GO:0000480 endonucleolytic cleavage in 5'-ETS of tricistronic rRNA transcript (SSU-rRNA, 5.8S rRNA, LSU-rRNA)
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006425 glutaminyl-tRNA aminoacylation
GO:0043039 tRNA aminoacylation
GO:0071466 cellular response to xenobiotic stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8uk6, PDBe:8uk6, PDBj:8uk6
PDBsum8uk6
PubMed38402621
UniProtA0A1D8PQM9

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