Structure of PDB 8wni Chain A Binding Site BS02

Receptor Information
>8wni Chain A (length=918) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYKDTLNLNTTTFSMKGNLSVNEPKTYAKWQEQQAFKRMQARKDNHGDFT
LHDGPPYANGHLHLGHALNKILKDIVVKREYFKGKKIYYTPGWDCHGLPI
EQQILERLEKEKTSLENPTLFREKCRDHAKKFLEIQKNEFLQLGVLGDFE
DPYKTMDFKFEASIYRALVEVAKKGLLKERHKPIYWSYACESALAEAEVE
YKMKKSPSIFVAFGLKKESLEKLKVKKASLVIWTTTPWTLYANVAIALKK
DAVYALTQKGYLVAKALHEKLAALGVVDNEITHEFNSNDLEYLVATNPLN
QRDSLVALGEHVGLEDGTGAVHTAPGHGEEDYYLGLRYNLEVLMSVDEKG
CYDEGIIHNQLLDESYLGEHVFKAQKRIIEQLGDSLLLEQEIEHSYPHCW
RTHKPVIYRATTQWFILMDEPFIQNDGSQKTLREVALDAIEKVEFVPSSG
KNRLKTMIENRPDWCLSRQRKWGVPLAFFIDKRTNKPCFESEVLEHVANL
FEKKGCDVWWEYSVKDLLPPSYQEDAKHYEKIMHILDVWFDSGSTFKAVL
EDYHGEKGQSPSDVILEGSDQHRGWFQSSLLIGCVLNNQAPFKKVITHGF
IVDEKGEKMSKSKGNVVSLDKLLKTHGSDVVRLWVAFNDYQNDLRVSQTF
FTQTEQHYKKFRNTLKFLLANFSDMDLKNLERPHNFSPLDHFMLETLETI
SAGVNSAFEEHDFVKGLNILMAFVTNELSGIYLDACKDSLYCDSKNNEKR
QAIQMVLLATASKLCYFLAPILTHTIEEVLEHSQALRIFLQAKDVFDLKD
ISVSEKLHLKEFKKPENFEAVLALRSAFNEELDRLKKEGVIKNSLECAIE
VKEKALDENLVEELLMVSFVGIAKEKLSETPAFTLFKAPFYKCPRCWRFK
SELENTPCKRCEQVLKER
Ligand information
Ligand IDVAL
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)N
CACTVS 3.341CC(C)[C@H](N)C(O)=O
CACTVS 3.341CC(C)[CH](N)C(O)=O
FormulaC5 H11 N O2
NameVALINE
ChEMBLCHEMBL43068
DrugBankDB00161
ZINCZINC000000895099
PDB chain8wni Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wni Structural basis for substrate and antibiotic recognition by Helicobacter pylori isoleucyl-tRNA synthetase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P57 Y59 D96 W541 S544 W577
Binding residue
(residue number reindexed from 1)		P55 Y57 D94 W539 S542 W575
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.5: isoleucine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0002161 aminoacyl-tRNA editing activity
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004822 isoleucine-tRNA ligase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006428 isoleucyl-tRNA aminoacylation
GO:0106074 aminoacyl-tRNA metabolism involved in translational fidelity
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:8wni, PDBe:8wni, PDBj:8wni
PDBsum8wni
PubMed38246751
UniProtP56456|SYI_HELPY Isoleucine--tRNA ligase (Gene Name=ileS)

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