Structure of PDB 7wak Chain A Binding Site BS01

Receptor Information
>7wak Chain A (length=481) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MANAVIGNVVTRFPPEPSGYLHVGHAKAAFLNNYYAQMYEGKMLLRFDDT
NPDIKYEKSIIEDLENLGLKYEKISYSSDHFDLLEKYCIDMIKMNKAYAD
DTGVEDMRNQRGEGIESINRNNSIEKNLELFNEMRKGTEIGQKNCIRAKI
NMQSKNKCMRDPVMYRCIKYKCYPTYDFACPIIDSIEGVTHALRTNEYSD
RIEQYNWFISTLNLRKVYIYEFSRLAFVKTVMSKRKLKWFVENNVVDSWV
DPRFPTIKGILRRGLTKEALFQFILEQNLMQWDKLWSINKQIIDPIIPRY
AAVDKNSSILLILTDLTDQVIQKERDLHMKNKSLGTCNMYYNNKYLIELE
DAQTLLENEEITLIKLGNIIIKNIEKENGKIKQINALSNFHTKKKIHWLP
YLPQQLITCTLYEYDHLITVDKDDWTNFINFNSKHETLVYAEPSISSLKV
SDKFQFERRGYFILDKIDPHHHLHLIKIPDG
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7wak Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wak Structural characterization of glutamyl-tRNA synthetase (GluRS) from Plasmodium falciparum.
Resolution2.782 Å
Binding residue
(original residue number in PDB)		G326 H327 T510 R539 L540
Binding residue
(residue number reindexed from 1)		G24 H25 T195 R224 L225
Annotation score4
Enzymatic activity
Enzyme Commision number 6.1.1.17: glutamate--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004818 glutamate-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006424 glutamyl-tRNA aminoacylation
GO:0043039 tRNA aminoacylation
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:7wak, PDBe:7wak, PDBj:7wak
PDBsum7wak
PubMed36370911
UniProtQ8IDK7

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