Structure of PDB 8tc8 Chain B Binding Site BS01

Receptor Information
>8tc8 Chain B (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQC
VLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELI
GLAPAGGESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGY
YEVTPPTLVQTQVEGGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVF
CIAQSYRAEQSRTRRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRI
LKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEF
GEDIPEAPERLMTDTINEPILLCRFPVEIKSFYMQRCPEDSRLTESVDVL
MPNVGEIVGGSMRIFDSEEILAGYKREGIDPTPYYWYTDQRKYGTCPHGG
YGLGLERFLTWILNRYHIRDVCLYPRFVQRCTP
Ligand information
Ligand IDNSS
InChIInChI=1S/C14H20N8O8S/c15-5(1-7(16)23)13(26)21-31(27,28)29-2-6-9(24)10(25)14(30-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-6,9-10,14,24-25H,1-2,15H2,(H2,16,23)(H,21,26)(H2,17,18,19)/p+1/t5-,6+,9+,10+,14+/m0/s1
InChIKeyMOAVDHSPHZUJSX-UFIIOMENSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)CC(C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)[NH3+]
CACTVS 3.341NC(=O)C[CH]([NH3+])C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)N)[NH3+])O)O)N
CACTVS 3.341NC(=O)C[C@H]([NH3+])C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)N)[NH3+])O)O)N
FormulaC14 H21 N8 O8 S
Name5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE;
ASN-SA
ChEMBL
DrugBank
ZINC
PDB chain8tc8 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tc8 Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E279 S299 Q301 R322 E324 H331 L332 Y335 H337 E471 I472 V473 G474 R478 Y516 G517 G519 R522
Binding residue
(residue number reindexed from 1)		E164 S184 Q186 R207 E209 H216 L217 Y220 H222 E356 I357 V358 G359 R363 Y401 G402 G404 R407
Annotation score2
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tc8, PDBe:8tc8, PDBj:8tc8
PDBsum8tc8
PubMed38297033
UniProtO43776|SYNC_HUMAN Asparagine--tRNA ligase, cytoplasmic (Gene Name=NARS1)

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