Structure of PDB 1wk9 Chain A Binding Site BS01

Receptor Information
>1wk9 Chain A (length=143) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLYTLRYEVEGGGFIEIATVRPETVFADQAIAVHPEDERYRHLLGKRAR
IPLTEVWIPILADPAVEKDFGTGALKVTPAHDPLDYEIGERHGLKPVSVI
NLEGRMEGERVPEALRGLDRFEARRKAVELFREAGHLVKEEDY
Ligand information
Ligand IDTSB
InChIInChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1
InChIKeyUPVAPSGKXAAHBG-CKTDUXNWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N)O
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(O)C
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)O
FormulaC14 H21 N7 O8 S
Name5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE
ChEMBLCHEMBL1163068
DrugBankDB03355
ZINCZINC000015524571
PDB chain1wk9 Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wk9 Structural Basis for Non-cognate Amino Acid Discrimination by the Valyl-tRNA Synthetase Editing Domain
Resolution1.75 Å
Binding residue
(original residue number in PDB)		T214 V215 E261 F264 L269 K270 T272 D276 L278 D279
Binding residue
(residue number reindexed from 1)		T20 V21 E67 F70 L75 K76 T78 D82 L84 D85
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.9: valine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0002161 aminoacyl-tRNA editing activity
GO:0004832 valine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006438 valyl-tRNA aminoacylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1wk9, PDBe:1wk9, PDBj:1wk9
PDBsum1wk9
PubMed15970591
UniProtP96142|SYV_THETH Valine--tRNA ligase (Gene Name=valS)

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