Structure of PDB 6sjc Chain A Binding Site BS01

Receptor Information
>6sjc Chain A (length=576) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMRRTHYAGSLRETHVGEEVVLEGWVNRRRDLGGLIFLDLRDREGLVQLV
AHPASPAYATAERVRPEWVVRAKGLVRLRPEPNPRLATGRVEVELSALEV
LAEAKTPPFPVDAGWRGEEEKEASEELRLKYRYLDLRRRRMQENLRLRHR
VIKAIWDFLDREGFVQVETPFLTKSTPEGARDFLVPYRHEPGLFYALPQS
PQLFKQMLMVAGLDRYFQIARCFRDEDLRADRQPDFTQLDLEMSFVEVED
VLELNERLMAHVFREALGVELPLPFPRLSYEEAMERYGSDKPDLRFGLEL
KEVGPLFRQSGFRVFQEAESVKALALPKALSRKEVAELEEVAKRHKAQGL
AWARVEEGGFSGGVAKFLEPVREALLQATEARPGDTLLFVAGPRKVAATA
LGAVRLRAADLLGLKREGFRFLWVVDFPLLEWDEAWTYMHHPFTSPHPED
LPLLEKDPGRVRALAYDLVLNGVEVGGGSIRIHDPRLQARVFRLLGIGEE
EQREKFGFFLEALEYGAPPHGGIAWGLDRLLALMTGSPSIREVIAFPKNK
EGKDPLTGAPSPVPEEQLRELGLMVV
Ligand information
Ligand IDDSZ
InChIInChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1
InChIKeyKMRBRMHHDAUXAY-UFIIOMENSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O)N
ACDLabs 12.01O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC14 H19 N7 O9 S
Name5'-O-(L-alpha-aspartylsulfamoyl)adenosine
ChEMBLCHEMBL1163057
DrugBank
ZINCZINC000014967079
PDB chain6sjc 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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PDB6sjc Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		Q201 R223 R231 Q232 F235 Q237 E476 G478 G479 G480 R483 I525 A526 G528 R531
Binding residue
(residue number reindexed from 1)		Q202 R224 R232 Q233 F236 Q238 E474 G476 G477 G478 R481 I523 A524 G526 R529
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.12: aspartate--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004815 aspartate-tRNA ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006422 aspartyl-tRNA aminoacylation
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:6sjc, PDBe:6sjc, PDBj:6sjc
PDBsum6sjc
PubMed31869198
UniProtQ5SKD2|SYD_THET8 Aspartate--tRNA(Asp) ligase (Gene Name=aspS1)

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