Structure of PDB 2e89 Chain A Binding Site BS01

Receptor Information
>2e89 Chain A (length=317) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPESRVIRKVLALQNDEKIFSGERRVLIAFSGGVDSVVLTDVLLKLKNY
FSLKEVALAHFNHMLRESAERDEEFCKEFAKERNMKIFVGKEDVRAFAKE
NRMSLEEAGRFLRYKFLKEILESEGFDCIATAHHLNDLLETSLLFFTRGT
GLDGLIGFLPKEEVIRRPLYYVKRSEIEEYAKFKGLRWVEDETNYEVSIP
RNRIRHRVIPELKRINENLEDTFLKMVKVLRAEREFLEEEAQKLYKEVKK
GNCLDVKKLKEKPLALQRRVIRKFIGEKDYEKVELVRSLLEKGGEVNLGK
GKVLKRKERWLCFSPEV
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain2e89 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2e89 Structural basis of the initial binding of tRNA(Ile) lysidine synthetase TilS with ATP and L-lysine
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A30 S32 F61 R110 R113 T131 A132 H133 R201
Binding residue
(residue number reindexed from 1)		A30 S32 F61 R110 R113 T131 A132 H133 R201
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.4.19: tRNA(Ile)-lysidine synthetase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016879 ligase activity, forming carbon-nitrogen bonds
GO:0032267 tRNA(Ile)-lysidine synthase activity
Biological Process
GO:0006400 tRNA modification
GO:0008033 tRNA processing
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:2e89, PDBe:2e89, PDBj:2e89
PDBsum2e89
PubMed
UniProtO67728|TILS_AQUAE tRNA(Ile)-lysidine synthase (Gene Name=tilS)

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