Structure of PDB 1jzs Chain A Binding Site BS03

Receptor Information
>1jzs Chain A (length=821) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFKEVGEPNFPKLEEEVLAFWKREKIFQKSVENRKGGPRYTVYEGPPTAN
GLPHVGHAQARSYKDLFPRYKTMRGYYAPRRAGWDTHGLPVELEVEKKLG
LKSKREIEAYGIERFNQACRESVFTYEKEWEAFTERIAYWVDLEDAYATL
EPTYIESIWWSLKNLFDRGLLYRDHKVVPYCPRCGTPLSSHEVALGYKEI
QDPSVYVRFPLKEPKKLGLEKASLLIWTTTPWTLPGNVAAAVHPEYTYAA
FQVGDEALILEEGLGRKLLGEGTQVLKTFPGKALEGLPYTPPYPQALEKG
YFVVLADYVSQEDGTGIVHQAPAFGAEDLETARVYGLPLLKTVDEEGKLL
VEPFKGLYFREANRAILRDLRGRGLLFKEESYLHSYPHCWRCSTPLMYYA
TESWFIKNTLFKDELIRNNQEIHWVPPHIKEGRYGEWLKNLVDWALSRNR
YWGTPLPIWVCQACGKEEAIGSFQELKARATKPLPEPFDPHRPYVDQVEL
ACACGGTMRRVPYVIDVWYDSGAMPFASLHYPFEHEEVFRESFPADFIAE
GIDQTRGWFNSLHQLGVMLFGSIAFKNVICHGLILDEKGQKMSKSKGNVV
DPWDIIRKFGADALRWYIYVSAPPEADRRFGPNLVRETVRDYFLTLWNVY
SFFVTYANLDRPDLKNPPPPEKRPEMDRWLLARMQDLIQRVTEALEAYDP
TTSARALRDFVVEDLSQWYVRRNRRRFWKNEDALDREAAYATLYEALVLV
ATLAAPFTPFLAEVLWQNLVRSVRLEAKESVHLADWPEADPALADEALVA
QMRAVLKVVDLARAARAKSGV
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 chain1jzs Chain A Residue 1301 [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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PDB1jzs Structural basis for the recognition of isoleucyl-adenylate and an antibiotic, mupirocin, by isoleucyl-tRNA synthetase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P46 G56 E550 G551 D553 Q554
Binding residue
(residue number reindexed from 1)		P46 G56 E550 G551 D553 Q554
Annotation score1
Binding affinityMOAD: Ki=0.25uM
PDBbind-CN: -logKd/Ki=6.60,Ki=0.25uM
Enzymatic activity
Catalytic site (original residue number in PDB) P46 H54 H57 D85 W518 Q554 W558 K591 K594
Catalytic site (residue number reindexed from 1) P46 H54 H57 D85 W518 Q554 W558 K591 K594
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
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006428 isoleucyl-tRNA aminoacylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1jzs, PDBe:1jzs, PDBj:1jzs
PDBsum1jzs
PubMed11584022
UniProtP56690|SYI_THET8 Isoleucine--tRNA ligase (Gene Name=ileS)

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