Structure of PDB 1wq3 Chain A Binding Site BS01

Receptor Information
>1wq3 Chain A (length=322) Species: 316407 (Escherichia coli str. K-12 substr. W3110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASSNLIKQLQERGLVAQVTDEEALAERLAQGPIALVCGFDPTADSLHLG
HLVPLLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEW
VDKIRKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQ
MINKEAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLCIGGSD
QWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKTEGGAVWLDPKK
TSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEDKNSGKAPRAQ
YVLAEQVTRLVHGEEGLQAAKR
Ligand information
Ligand IDIYR
InChIInChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKeyUQTZMGFTRHFAAM-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(C(=O)O)N)I)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C[C@@H](C(=O)O)N)I)O
CACTVS 3.341N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
CACTVS 3.341N[CH](Cc1ccc(O)c(I)c1)C(O)=O
ACDLabs 10.04Ic1cc(ccc1O)CC(C(=O)O)N
FormulaC9 H10 I N O3
Name3-IODO-TYROSINE
ChEMBLCHEMBL479789
DrugBankDB01758
ZINCZINC000000001575
PDB chain1wq3 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wq3 Structural basis of nonnatural amino acid recognition by an engineered aminoacyl-tRNA synthetase for genetic code expansion
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G39 L71 T76 D81 Y175 Q179 D182 Q201
Binding residue
(residue number reindexed from 1)		G39 L71 T76 D81 Y175 Q179 D182 Q201
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T43 H48 H51 K85 R89 Q179 D200 K235 K238 T239
Catalytic site (residue number reindexed from 1) T43 H48 H51 K85 R89 Q179 D200 K235 K238 T239
Enzyme Commision number 6.1.1.1: tyrosine--tRNA ligase.
Gene Ontology
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1wq3, PDBe:1wq3, PDBj:1wq3
PDBsum1wq3
PubMed15671170
UniProtP0AGJ9|SYY_ECOLI Tyrosine--tRNA ligase (Gene Name=tyrS)

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