Structure of PDB 3pd5 Chain A Binding Site BS01

Receptor Information
>3pd5 Chain A (length=142) Species: 29292 (Pyrococcus abyssi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDE
KNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNR
VYQGLKERGFNVGKAPFGYYKAFKISCKGHPLAELSRTIVPE
Ligand information
Ligand IDTSB
InChIInChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1
InChIKeyUPVAPSGKXAAHBG-CKTDUXNWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N)O
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(O)C
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)O
FormulaC14 H21 N7 O8 S
Name5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE
ChEMBLCHEMBL1163068
DrugBankDB03355
ZINCZINC000015524571
PDB chain3pd5 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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PDB3pd5 Mechanistic insights into cognate substrate discrimination during proofreading in translation
Resolution2.29 Å
Binding residue
(original residue number in PDB)		A19 L20 V45 F81 L88 A94 F117 G118
Binding residue
(residue number reindexed from 1)		A19 L20 V45 F81 L88 A94 F117 G118
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.3: threonine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0004829 threonine-tRNA ligase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3pd5, PDBe:3pd5, PDBj:3pd5
PDBsum3pd5
PubMed21098258
UniProtQ9UZ14|SYT_PYRAB Threonine--tRNA ligase (Gene Name=thrS)

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