Structure of PDB 8tc9 Chain A Binding Site BS01

Receptor Information
>8tc9 Chain A (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCV
LADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIG
LAPAGINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRG
YYEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDV
FCIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDR
ILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYE
FGEDIPEAPERLMTDTINEPILLCRFPVEIKSFYMQRCPEDSRLTESVDV
LMPNVGEIVGGSMRIFDSEEILAGYKREGIDPTPYYWYTDQRKYGTCPHG
GYGLGLERFLTWILNRYHIRDVCLYPRFVQRCTP
Ligand information
Ligand IDZTE
InChIInChI=1S/C16H16N6O4S2/c17-10(5-13(18)23)16(24)22-28(25,26)9-3-1-2-8(4-9)12-6-11-14(27-12)15(19)21-7-20-11/h1-4,6-7,10H,5,17H2,(H2,18,23)(H,22,24)(H2,19,20,21)/t10-/m0/s1
InChIKeyYYLYXTNPSXPFAU-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)C(CC(=O)N)N)c2cc3c(s2)c(ncn3)N
CACTVS 3.385N[CH](CC(N)=O)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc3c(N)ncnc3c2
ACDLabs 12.01NC(=O)CC(N)C(=O)NS(=O)(=O)c1cccc(c1)c1cc2ncnc(N)c2s1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)[C@H](CC(=O)N)N)c2cc3c(s2)c(ncn3)N
CACTVS 3.385N[C@@H](CC(N)=O)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc3c(N)ncnc3c2
FormulaC16 H16 N6 O4 S2
NameN~1~-[(3M)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-L-aspartamide
ChEMBL
DrugBank
ZINC
PDB chain8tc9 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8tc9 Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E279 S299 Q301 R322 H331 L332 Y335 H337 E339 R478 Y516 G517 R522
Binding residue
(residue number reindexed from 1)		E165 S185 Q187 R208 H217 L218 Y221 H223 E225 R364 Y402 G403 R408
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.22: asparagine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004816 asparagine-tRNA ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0031728 CCR3 chemokine receptor binding
GO:0046983 protein dimerization activity
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006421 asparaginyl-tRNA aminoacylation
GO:0016477 cell migration
GO:0021987 cerebral cortex development
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tc9, PDBe:8tc9, PDBj:8tc9
PDBsum8tc9
PubMed38297033
UniProtO43776|SYNC_HUMAN Asparagine--tRNA ligase, cytoplasmic (Gene Name=NARS1)

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