Structure of PDB 4rrq Chain B Binding Site BS01

Receptor Information
>4rrq Chain B (length=147) Species: 272844 (Pyrococcus abyssi GE5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDE
KNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNR
VYQGLKERGFNVGKAPFGYYMAFKISCKGHPLAELSRTIVPEEARVE
Ligand information
Ligand IDA3S
InChIInChI=1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9+,13+/m0/s1
InChIKeyITDKSTILAWHDJI-AYEBZEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(CO)N)O)N
ACDLabs 10.04O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)CO
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CO)N)O)N
CACTVS 3.341N[C@@H](CO)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(N)ncnc23
CACTVS 3.341N[CH](CO)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc3c(N)ncnc23
FormulaC13 H19 N7 O5
NameSERINE-3'-AMINOADENOSINE;
N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE
ChEMBL
DrugBankDB04024
ZINCZINC000016051527
PDB chain4rrq Chain B Residue 501 [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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PDB4rrq Specificity and catalysis hardwired at the RNA-protein interface in a translational proofreading enzyme.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		A19 V45 P80 F81 A82 A94 F117 G118 Y119 Y120 M121
Binding residue
(residue number reindexed from 1)		A19 V45 P80 F81 A82 A94 F117 G118 Y119 Y120 M121
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.47,Kd=3.4uM
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:4rrq, PDBe:4rrq, PDBj:4rrq
PDBsum4rrq
PubMed26113036
UniProtQ9UZ14|SYT_PYRAB Threonine--tRNA ligase (Gene Name=thrS)

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