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Receptor Information

>2aly Chain A (length=266) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RVDVSLPGASLFSGGLHPITLMERELVEIFRALGYQAVEGPEVESEFFNF
DALNIPEHHPARDMWDTFWLTGEGFRLEGPLGEEVEGRLLLRTHTSPMQV
RYMVAHTPPFRIVVPGRVFRFEQTDATHEAVFHQLEGLVVGEGIAMAHLK
GAIYELAQALFGPDSKVRFQPVYFPFVEPGAQFAVWWPEGGKWLELGGAG
MVHPKVFQAVDAYRERLGLPPAYRGVTGFAFGLGVERLAMLRYGIPDIRY
FFGGRLKFLEQFKGVL

Ligand ID

YSA

InChI

InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1

InChIKey

MJZAZMKENKZBAJ-QTOWJTHWSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O
CACTVS 3.341	N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.341	N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O
ACDLabs 10.04	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4ccc(O)cc4

Formula

C19 H23 N7 O8 S

Name

5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE;
TYROSYLADENYLATE

PDB chain

2aly Chain A Residue 999 [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	2aly Structural Basis for Discrimination of L-Phenylalanine from L-Tyrosine by Phenylalanyl-tRNA Synthetase
Resolution	2.6 Å
Binding residue (original residue number in PDB)	H178 S180 R204 E206 H212 E213 F216 Q218 E220 F258 F260 L280 G282 A283 A314 F315 G316 R321
Binding residue (residue number reindexed from 1)	H94 S96 R120 E122 H128 E129 F132 Q134 E136 F174 F176 L196 G198 A199 A230 F231 G232 R237
Annotation score	2

Catalytic site (original residue number in PDB)	W149 H178 R204 Q218 V261 A314
Catalytic site (residue number reindexed from 1)	W65 H94 R120 Q134 V177 A230
Enzyme Commision number	6.1.1.20: phenylalanine--tRNA ligase.

	Molecular Function
GO:0000049	tRNA binding
GO:0000166	nucleotide binding
GO:0004812	aminoacyl-tRNA ligase activity
GO:0004826	phenylalanine-tRNA ligase activity
GO:0005524	ATP binding

	Biological Process
GO:0006432	phenylalanyl-tRNA aminoacylation
GO:0043039	tRNA aminoacylation

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:2aly, PDBe:2aly, PDBj:2aly
PDBsum	2aly
PubMed	16338408
UniProt	P27001\|SYFA_THETH Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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Structure of PDB 2aly Chain A Binding Site BS01