Structure of PDB 5zdk Chain A Binding Site BS01

Receptor Information
>5zdk Chain A (length=543) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGLVPECFITELVERDLKEGKYAKLVTRFPPEPNGYLHIGHARSIVLNFG
LAQDYGGECNLRFDDTNPETEKEEYARAIEEDVRWLGFRPTRVLYASDYF
ETMYQCALVLIQEGKAYVDDLPEEEMSELRAQGKPSPYRERSVEENLELF
ERMRRGEFPTGSRVLRAKIDPAHPNFKLRDPVLYRIVHAPHYHVGDRWVI
YPMYDFAHPLEDFIEGVTHSLCTLEFENNRTVYDWVIENLKGKCGLPTSP
RPHQYEFARLDLSHTVLSKRKLIKLVEGGYVSGWDDPRLPTLRGLRRRGV
RPEAIVEFVRKTGISRNEAQIEMDLFEEVVRDDLNPIAPRVLGVVDPLKV
VLTNYEGEEWIEAPYWPRDIPKEGTRPLPFSPELYIERTDFSLNPPKGWK
RLAPGQRVRLRHAYVIELEDVVEEGGEVRLLKARIVPGTLGANPEDGVRP
KGVIHWVSARHALPVEFRLYGRLFRTKDPEEGGDFLQNLNPEALVVKRGF
IEPSVAQDPEDTRYQLERLGYFWRDPVDSRPEALVMNRIVPLK
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 chain5zdk Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zdk Structural and functional analysis of Glutaminyl-tRNA synthetase (TtGlnRS) from Thermus thermophilus HB8 and its complexes
Resolution2.45 Å
Binding residue
(original residue number in PDB)		F29 P31 E32 G40 H41 T223 R259 L260
Binding residue
(residue number reindexed from 1)		F29 P31 E32 G40 H41 T223 R259 L260
Annotation score5
Enzymatic activity
Enzyme Commision number 6.1.1.18: glutamine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004819 glutamine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006425 glutaminyl-tRNA aminoacylation
GO:0043039 tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5zdk, PDBe:5zdk, PDBj:5zdk
PDBsum5zdk
PubMed30248426
UniProtQ5SKU4

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