Structure of PDB 2zzg Chain A Binding Site BS03

Receptor Information
>2zzg Chain A (length=738) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFIMKTRMFEEEGWIRKKCKVCGKPFWTLDPDRETCGDPPCDEYQFIGKP
GIPRKYTLDEMREKFLRFFEKHEIYPHGRVKRYPVLPRWRDDVLLVGASI
MDFQPWVISGEADPPANPLVISQPSIRFTDIDNVGITGRHFTIFEMMAHH
AFNYPGKPIYWMDETVELAFEFFTKELKMKPEDITFKENPWAGGGNAGPA
FEVLYRGLEVATLVFMQYKKAPEQDQVVVIKGEKYIPMETKVVDTGYGLE
RLVWMSQGTPTAYDAVLGYVVEPLKKMAGIEKIDEKILMENSRLAGMFDI
EDLRYLREQVAKRVGITVEELEKAIRPYELIYAIADHTKALTFMLADGVV
PSNVKAGYLARLLIRKSIRHLRELGLEVPLSEIVALHIKELHKTFPEFKE
MEDIILEMIELEEKKYAETLRRGSDLVRREIAKLKKKGIKEIPVEKLVTF
YESHGLTPEIVKEIAEKEGVKVNIPDNFYSMVAKEAERTLVDFELLKDLP
DTRRLYYEDPFMKEFDAKVLRVIKDWVILDATAFYPEGGGQPYDTGVLIV
NGREVKVTNVQKVGKVIIHKVEDPGAFKEGMIVHGKIDWKRRIQHMRHHT
GTHVLMGALVRVLGRHVWQAGSQLTTDWARLDISHYKRISEEELKEIEML
ANRIVMEDRKVTWEWLPRTTAEQKYGFRLYQGGVVPGREIRVVKIEDWDV
QACGGTHLPSTGLVGPIKILRTERIQDGVERIIFACGE
Ligand information
Ligand IDA5A
InChIInChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKeyCWWYMWDIYBJVLP-YTMOPEAISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C
FormulaC13 H19 N7 O7 S
Name'5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
ChEMBLCHEMBL1163065
DrugBankDB03376
ZINC
PDB chain2zzg Chain A Residue 999 [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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PDB2zzg The structure of alanyl-tRNA synthetase with editing domain.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A99 R128 H141 F142 F145 M147 W192 E210 V211 A212 T213 D248 T249 G250 G252 R255
Binding residue
(residue number reindexed from 1)		A98 R127 H140 F141 F144 M146 W191 E209 V210 A211 T212 D244 T245 G246 G248 R251
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.7: alanine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004813 alanine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006419 alanyl-tRNA aminoacylation
GO:0043039 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:2zzg, PDBe:2zzg, PDBj:2zzg
PDBsum2zzg
PubMed19549823
UniProtO58035|SYA_PYRHO Alanine--tRNA ligase (Gene Name=alaS)

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