Structure of PDB 8wo3 Chain A Binding Site BS02

Receptor Information
>8wo3 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 IDMRC
InChIInChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
InChIKeyMINDHVHHQZYEEK-HBBNESRFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O
CACTVS 3.385C[CH](O)[CH](C)[CH]1O[CH]1C[CH]2CO[CH](CC(C)=CC(=O)OCCCCCCCCC(O)=O)[CH](O)[CH]2O
CACTVS 3.385C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C/C(C)=C/C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O
OpenEye OEToolkits 2.0.7C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O
FormulaC26 H44 O9
NameMUPIROCIN;
9-[(E)-4-[(2S,3R,4R,5S)-3,4-bis(oxidanyl)-5-[[(2S,3S)-3-[(2S,3S)-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid;
PSEUDOMONIC ACID
ChEMBLCHEMBL719
DrugBankDB00410
ZINCZINC000004102194
PDB chain8wo3 Chain A Residue 1006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8wo3 Structural basis for substrate and antibiotic recognition by Helicobacter pylori isoleucyl-tRNA synthetase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P57 P58 H65 L66 G67 N71 E569 G570 D572 Q573 W577 F602 I603 M611 S612 K613 V618
Binding residue
(residue number reindexed from 1)		P55 P56 H63 L64 G65 N69 E567 G568 D570 Q571 W575 F600 I601 M609 S610 K611 V616
Annotation score1
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:8wo3, PDBe:8wo3, PDBj:8wo3
PDBsum8wo3
PubMed38246751
UniProtP56456|SYI_HELPY Isoleucine--tRNA ligase (Gene Name=ileS)

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