Structure of PDB 3jxe Chain B Binding Site BS01

Receptor Information
>3jxe Chain B (length=363) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVEEFKVTPWEVEGVVDYDKLIKHFGTSPLTEDLLEKTAELTKSELPIFF
RRKFFFSHRDYDLILKDYEEGRGFFLYTGRGPSGPMHIGHIIPFFATKWL
QEKFGVNLYIQITDDEKFLFKENLTFDDTKRWAYDNILDIIAVGFDPDKT
FIFQNSEFTKIYEMAIPIAKKINFSMAKAVFGFTEQSKIGMIFFPAIQIA
PTFFERKRCLIPAAIDQDPYWRLQRDFAESLGYYKTAALHSKFVPSLTSL
SGKMSASKPETAIYLTDSPEDVEKKVWKFTLKCVVFKWLEIFFEEDDKKL
KERYYACKNGELTCGECKRYLISKIQEFLKEHQRRRKKAEKLVEKFKYTG
KLAQEMWNEAIPE
Ligand information
Ligand IDTYM
InChIInChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
InChIKeyIFQVDHDRFCKAAW-SQIXAUHQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N
ACDLabs 10.04O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
FormulaC21 H24 N7 O8 P
NameTRYPTOPHANYL-5'AMP
ChEMBL
DrugBankDB01831
ZINCZINC000016051386
PDB chain3jxe Chain B Residue 900 [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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PDB3jxe Crystal structure of P. horikoshii tryptophanyl-tRNA synthetase and structure-based phylogenetic analysis suggest an archaeal origin of tryptophanyl-tRNA synthetase
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y77 T78 G79 R80 G81 G89 H90 P93 Q111 E116 K117 Q198 A213 A214 Q217 W221 F243 V244 K253
Binding residue
(residue number reindexed from 1)		Y77 T78 G79 R80 G81 G89 H90 P93 Q111 E116 K117 Q198 A213 A214 Q217 W221 F243 V244 K253
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.2: tryptophan--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004830 tryptophan-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006436 tryptophanyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3jxe, PDBe:3jxe, PDBj:3jxe
PDBsum3jxe
PubMed
UniProtO59584|SYW_PYRHO Tryptophan--tRNA ligase (Gene Name=trpS)

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