Structure of PDB 1qu2 Chain A Binding Site BS03

Receptor Information
>1qu2 Chain A (length=917) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYEKTLLMPKTDFPMRGGLPNKEPQIQEKWDAEDQYHKALEKNKGNETF
ILHDGPPYANGNLHMGHALNKILKDFIVRYKTMQGFYAPYVPGWDTHGLP
IEQALTKKGVDRKKMSTAEFREKCKEFALEQIELQKKDFRRLGVRGDFND
PYITLKPEYEAAQIRIFGEMADKGLIYKGKKPVYWSPSSESSLAEAEIEY
HDKRSASIYVAFNVKDDKGVVDADAKFIIWTTTPWTIPSNVAITVHPELK
YGQYNVNGEKYIIAEALSDAVAEALDWDKASIKLEKEYTGKELEWVVAQH
PFLDRESLVINGDHVTTDAGTGCVHTAPGHGEDDYIVGQQYELPVISPID
DKGVFTEEGGQFEGMFYDKANKAVTDLLTEKGALLKLDFITHSYPHDWRT
KKPVIFRATPQWFASISKVRQDILDAIENTNFKVNWGKTRIYNMVRDRGE
WVISRQRVWGVPLPVFYAENGEIIMTKETVNHVADLFAEHGSNIWFEREA
KDLLPEGFTHPGSPNGTFTKETDIMDVWFDSGSSHRGVLETRPELSFPAD
MYLEGSDQYRGWFNSSITTSVATRGVSPYKFLLSHGFVMDGEGKKMSKSL
GNVIVPDQVVKQKGADIARLWVSSTDYLADVRISDEILKQTSDDYRKIRN
TLRFMLGNINDFNPDTDSIPESELLEVDRYLLNRLREFTASTINNYENFD
YLNIYQEVQNFINVELSNFYLDYGKDILYIEQRDSHIRRSMQTVLYQILV
DMTKLLAPILVHTAEEVWSHTPHVKEESVHLADMPKVVEVDQALLDKWRT
FMNLRDDVNRALETARNEKVIGKSLEAKVTIASNDKFNASEFLTSFDALH
QLFIVSQVKVVDKLDDQATAYEHGDIVIEHADGEKCERCWNYSEDLGAVD
ELTHLCPRCQQVVKSLV
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 chain1qu2 Chain A Residue 1993 [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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PDB1qu2 Insights into editing from an ile-tRNA synthetase structure with tRNAile and mupirocin.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P56 H64 G66 H67 E554 G555 D557 Q558 H585 F587 V588 S597
Binding residue
(residue number reindexed from 1)		P56 H64 G66 H67 E554 G555 D557 Q558 H585 F587 V588 S597
Annotation score1
Binding affinityBindingDB: IC50=20000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S186 S189 D397 T400 W528 K595 K598
Catalytic site (residue number reindexed from 1) S186 S189 D397 T400 W528 K595 K598
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
View graph for
Cellular Component
External links
PDB RCSB:1qu2, PDBe:1qu2, PDBj:1qu2
PDBsum1qu2
PubMed10446055
UniProtP41972|SYI1_STAAU Isoleucine--tRNA ligase (Gene Name=ileS)

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