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Receptor Information

>1jik Chain A (length=319) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TNVLIEDLKWRGLIYQQTDEQGIEDLLNKEQVTLYCGADPTADSLHIGHL
LPFLTLRRFQEHGHRPIVLIGGGTGMIGDPSGKSEERVLQTEEQVDKNIE
GISKQMHNIFEFGTDHGAVLVNNRDWLGQISLISFLRDYGKHVGVNYMLG
KDSIQSRLEHGISYTEFTYTILQAIDFGHLNRELNCKIQVGGSDQWGNIT
SGIELMRRMYGQTDAYGLTIPLVTKSDGKKFGKSESGAVWLDAEKTSPYE
FYQFWINQSDEDVIKFLKYFTFLGKEEIDRLEQSKNEAPHLREAQKTLAE
EVTKFIHGEDALNDAIRIS

Ligand ID

545

InChI

InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1

InChIKey

IPZUTNGJHRAITA-FULAYSDLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCOC(=O)C(C1C(C(C(CN1O)O)(CO)O)O)NC(=O)C(Cc2ccc(cc2)O)N
CACTVS 3.341	CCCCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O
ACDLabs 10.04	O=C(OCCCC)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
OpenEye OEToolkits 1.5.0	CCCCOC(=O)[C@H]([C@H]1[C@@H]([C@@]([C@H](C[N@@]1O)O)(CO)O)O)NC(=O)[C@H](Cc2ccc(cc2)O)N
CACTVS 3.341	CCCCOC(=O)[CH](NC(=O)[CH](N)Cc1ccc(O)cc1)[CH]2[CH](O)[C](O)(CO)[CH](O)CN2O

Formula

C21 H33 N3 O9

Name

[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER;
SB-243545

PDB chain

1jik Chain A Residue 421 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1jik Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	G38 A39 D40 H50 P53 L70 D80 I103 Y170 Q174 D177 G193 D195 Q196
Binding residue (residue number reindexed from 1)	G37 A38 D39 H49 P52 L69 D79 I102 Y169 Q173 D176 G192 D194 Q195
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.70,IC50=0.2nM

Catalytic site (original residue number in PDB)	T42 H47 H50 K84 R88 Q174 D195 K231 K234 S235
Catalytic site (residue number reindexed from 1)	T41 H46 H49 K83 R87 Q173 D194 K230 K233 S234
Enzyme Commision number	6.1.1.1: tyrosine--tRNA ligase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0003723	RNA binding
GO:0004812	aminoacyl-tRNA ligase activity
GO:0004831	tyrosine-tRNA ligase activity
GO:0005524	ATP binding

	Biological Process
GO:0006412	translation
GO:0006418	tRNA aminoacylation for protein translation
GO:0006437	tyrosyl-tRNA aminoacylation
GO:0043039	tRNA aminoacylation

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:1jik, PDBe:1jik, PDBj:1jik
PDBsum	1jik
PubMed	11567092
UniProt	A6QHR2\|SYY_STAAE Tyrosine--tRNA ligase (Gene Name=tyrS)

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Structure of PDB 1jik Chain A Binding Site BS01