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Receptor Information

>1vbn Chain B (length=318) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NLIKQLQERGLVAQVTDEEALAERLAQGPIALVCGFDPTADSLHLGHLVP
LLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKI
RKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINK
EAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLCIGGSDQWGN
ITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKTEGGAVWLDPKKTSPY
KFYQFWINTADADVYRFLKFFTFMSIEEINALEEEDKNSGKAPRAQYVLA
EQVTRLVHGEEGLQAAKR

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

1vbn Chain B Residue 1002 [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	1vbn Structural basis of nonnatural amino acid recognition by an engineered aminoacyl-tRNA synthetase for genetic code expansion
Resolution	2.7 Å
Binding residue (original residue number in PDB)	G39 G50 H51 P54 L71 D81 Y175 Q179 D182 G198 D200 Q201 L227
Binding residue (residue number reindexed from 1)	G35 G46 H47 P50 L67 D77 Y171 Q175 D178 G194 D196 Q197 L223
Annotation score	2
Binding affinity	BindingDB: Ki=2.9nM

Catalytic site (original residue number in PDB)	T43 H48 H51 K85 R89 Q179 D200 K235 K238 T239
Catalytic site (residue number reindexed from 1)	T39 H44 H47 K81 R85 Q175 D196 K231 K234 T235
Enzyme Commision number	6.1.1.1: tyrosine--tRNA ligase.

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

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

PDB	RCSB:1vbn, PDBe:1vbn, PDBj:1vbn
PDBsum	1vbn
PubMed	15671170
UniProt	P0AGJ9\|SYY_ECOLI Tyrosine--tRNA ligase (Gene Name=tyrS)

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Structure of PDB 1vbn Chain B Binding Site BS01