Structure of PDB 6hhv Chain B Binding Site BS01

Receptor Information
>6hhv Chain B (length=580) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMRRTHYAGSLRETHVGEEVVLEGWVNRRRDLGGLIFLDLRDREGLVQLV
AHPASPAYATAERVRPEWVVRAKGLVRLRPEPNPRLATGRVEVELSALEV
LAEAKTPPFPVDAGWRGEEEKEASEELRLKYRYLDLRRRRMQENLRLRHR
VIKAIWDFLDREGFVQVETPFLTKSPEGARDFLVPYRHEPGLFYALPQSP
QLFKQMLMVAGLDRYFQIARCFRDEDLRADRQPDFTQLDLEMSFVEVEDV
LELNERLMAHVFREALGVELPLPFPRLSYEEAMERYGSDKPDLRFGLELK
EVGPLFRQSGFRVFQEAESVKALALPKALSRKEVAELEEVAKRHKAQGLA
WARVEEGGFSGGVAKFLEPVREALLQATEARPGDTLLFVAGPRKVAATAL
GAVRLRAADLLGLKREGFRFLWVVDFPLLEWDEEEEAWTYMHHPFTSPHP
EDLPLLEKDPGRVRALAYDLVLNGVEVGGGSIRIHDPRLQARVFRLLGIG
EEEQREKFGFFLEALEYGAPPHGGIAWGLDRLLALMTGSPSIREVIAFPK
NKEGKDPLTGAPSPVPEEQLRELGLMVVRP
Ligand information
Ligand IDG5Q
InChIInChI=1S/C14H20N4O11S/c1-17-8(19)2-3-18(14(17)25)13-11(23)10(22)7(29-13)5-28-30(26,27)16-12(24)6(15)4-9(20)21/h2-3,6-7,10-11,13,22-23H,4-5,15H2,1H3,(H,16,24)(H,20,21)/t6-,7+,10+,11+,13+/m0/s1
InChIKeyICPNIEAOMPRPLI-MQZAXFGZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O
OpenEye OEToolkits 2.0.6CN1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O
CACTVS 3.385CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(O)=O)[CH](O)[CH]2O)C1=O
CACTVS 3.385CN1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(O)=O)[C@@H](O)[C@H]2O)C1=O
FormulaC14 H20 N4 O11 S
Name5'-O-(N-(L-aspartyl)-sulfamoyl)N3-methyluridine
ChEMBL
DrugBank
ZINC
PDB chain6hhv Chain B 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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PDB6hhv Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		E177 Q201 K204 R223 F235 Q237 E476 V477 G478 G479 G480 R483 I525 A526 G528 R531
Binding residue
(residue number reindexed from 1)		E177 Q201 K204 R223 F235 Q237 E476 V477 G478 G479 G480 R483 I525 A526 G528 R531
Annotation score1
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:6hhv, PDBe:6hhv, PDBj:6hhv
PDBsum6hhv
PubMed31869198
UniProtQ5SKD2|SYD_THET8 Aspartate--tRNA(Asp) ligase (Gene Name=aspS1)

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