Structure of PDB 8h99 Chain A Binding Site BS01
Receptor Information
>8h99 Chain A (length=401) Species:
562
(Escherichia coli) [
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RDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQ
EVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIF
NQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEE
QIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADL
AVALEENNIPFEYQLGEGAFFGPKIEFTLYDCLDRAWQCGTVQLDFSLPS
RLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQ
VVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVP
YMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLE
E
Ligand information
Ligand ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
8h99 Chain A Residue 701 [
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Receptor-Ligand Complex Structure
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PDB
8h99
Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Resolution
1.94 Å
Binding residue
(original residue number in PDB)
R363 E365 M374 R375 V376 F379 Q381 K465 Q479 C480 G516 S517 R520
Binding residue
(residue number reindexed from 1)
R122 E124 M133 R134 V135 F138 Q140 K224 Q238 C239 G275 S276 R279
Annotation score
5
Enzymatic activity
Enzyme Commision number
6.1.1.3
: threonine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0004812
aminoacyl-tRNA ligase activity
GO:0004829
threonine-tRNA ligase activity
GO:0005524
ATP binding
Biological Process
GO:0006418
tRNA aminoacylation for protein translation
GO:0006435
threonyl-tRNA aminoacylation
Cellular Component
GO:0005737
cytoplasm
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8h99
,
PDBe:8h99
,
PDBj:8h99
PDBsum
8h99
PubMed
36707692
UniProt
P0A8M3
|SYT_ECOLI Threonine--tRNA ligase (Gene Name=thrS)
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