Structure of PDB 8c9e Chain A Binding Site BS02

Receptor Information
>8c9e Chain A (length=921) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEYKDTLLMPKTEFPMRGNLPNREPKMQEQWAEMNIYEKVQKRTEGRPLF
VLHDGPPYANGDIHMGHALNKILKDFIVRYKSMSGFCAPYVPGWDTHGLP
IETALTKNKKVNRKEMTVAEFRKLCEQYAWEQVNGQREQFKRLGVRGDWD
NPYVTLQPQYEAQQIKVFGDMAKKGYIYKGLKPVYWSPSSESALAEAEIE
YYDKRSASIYVAFNVKDGKGVLEQDEKFIIWTTTPWTMPANQGIAVNPEL
QYSVVEADGAKYVVATELIETVAKEIEWADYKTLRTVKGSELERVVAEHP
IYKRDSLVVLGDHVTTDAGTGCVHTAPGHGEDDFIVGQKYGLEVLCPVDS
KGHMTNEAPGFEGLFYDKANKPITDKLEEEGALLKLSFITHSYPHDWRTK
KPTIFRATAQWFASIKDFREDLLKAVEKTKWVPTWGETRLYNMVRDRGDW
CISRQRAWGVPIPVFYAENEEPIITDETIEHVSNLFREHGSNVWFEREAK
DLLPEGFTHEGSPNGRFTKETDIMDVWFDSGSSHQAVLEEREDLQRPADL
YLEGSDQYRGWFNSSLSTSVAVTGEAPYKGVLSHGFALDGEGRKMSKSLG
NVVIPEKVMKQLGADILRLWVASVDYQADVRVSDNILKQVAEVYRKIRNT
FRFLLGNLADFNPTTDAVAVEDLREVDRYMLVKLNKLIDKVKKSYDSYEF
SSIYHAVHNFCTIDMSSFYLDFAKDVLYIEAENNVERRSIQTVLYETLLS
LTKLVSPILSHTADEVWVHIPNVTEESVQLVDMPEVQEIEGADQLVEKWD
AFMELRDEVLKALEQARNEKVIGKSLEAKLTLYPTADTKELLASISENVG
QLFIVSDLEVAEGEAPAEAQKFSYASIVVSKAEGEKCERCWVVSPTVGED
QDHPTLCTRCADVVKNHYVQQ
Ligand information
Ligand IDILA
InChIInChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
InChIKeyXVTRBLLRODNOJV-VBJYJYTRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@H](C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)CC
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341CC[CH](C)[CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
FormulaC16 H26 N8 O6 S
NameN-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
ChEMBL
DrugBankDB01755
ZINCZINC000031976783
PDB chain8c9e Chain A Residue 1002 [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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PDB8c9e Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G55 P56 P57 Y58 H64 G66 H67 N70 W527 E553 G554 D556 Q557 F586 A587
Binding residue
(residue number reindexed from 1)		G55 P56 P57 Y58 H64 G66 H67 N70 W527 E553 G554 D556 Q557 F586 A587
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:8c9e, PDBe:8c9e, PDBj:8c9e
PDBsum8c9e
PubMed37679387
UniProtA0A0B6A6A8

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