Structure of PDB 1wk8 Chain B Binding Site BS01

Receptor Information
>1wk8 Chain B (length=187) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPSVYVRFPLKEPKKLGLEKASLLIWTTTPWTLPGNVAAAVHPEYTYAAF
QVGDEALILEEGLGRKLLGEGTPVLKTFPGKALEGLPYTPPYPQALEKGY
FVVLADYVSQEDGTGIVHQAPAFGAEDLETARVYGLPLLKTVDEEGKLLV
EPFKGLYFREANRAILRDLRGRGLLFKEESYLHSYPH
Ligand information
Ligand IDVMS
InChIInChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8+,10-,11-,15-/m1/s1
InChIKeyTXCZGHBHNXNXMA-CYUGOOACSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341CC(C)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.341CC(C)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC15 H23 N7 O7 S
Name5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE
ChEMBLCHEMBL1163084
DrugBank
ZINCZINC000016051621
PDB chain1wk8 Chain B Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1wk8 Structural basis for substrate recognition by the editing domain of isoleucyl-tRNA synthetase
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W227 T228 T229 T230 Y308 V309 S310 V318 H319 F324 G325 D328
Binding residue
(residue number reindexed from 1)		W26 T27 T28 T29 Y107 V108 S109 V117 H118 F123 G124 D127
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.5: isoleucine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0002161 aminoacyl-tRNA editing activity
GO:0004822 isoleucine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006428 isoleucyl-tRNA aminoacylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1wk8, PDBe:1wk8, PDBj:1wk8
PDBsum1wk8
PubMed16697013
UniProtP56690|SYI_THET8 Isoleucine--tRNA ligase (Gene Name=ileS)

[Back to BioLiP]