Structure of PDB 8ifx Chain A Binding Site BS02

Receptor Information
>8ifx Chain A (length=328) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTLAVETSCDETALAIYDDQKGVLGNVILSQAVVHSPFGGVVPELSARE
HTRNILPIFDRLLKESRINLEEIDFISFTLTPGLILSLVVGVAFAKALAY
EYRKPLVPVHHLEGHIYSVFLEKKVEYPFLALIISGGHTDLYLVRDFGRY
DFLGGTLDDAVGEAYDKVAKMLGLGYPGGPIIDRLAKEGKKLYPLPKPLM
EEGNLNFSFSGLKTAILNLRKEDIAYSFQETVVEILLEKSLWAMKKTGIK
RLVVVGGVSANSRLREVFKKASQEYGFELYIPHPSLSTDNALMIAYAGME
RFKRGVVAPLDVNPQPNIPLEEFGRIWT
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8ifx Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8ifx Crystal structure of Aquifex aeolicus TsaD-TsaB in complex with ADP
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C10 H115 S135 G136 G179 P180 G264 V265 N268 D296
Binding residue
(residue number reindexed from 1)		C10 H115 S135 G136 G179 P180 G257 V258 N261 D289
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.234: N(6)-L-threonylcarbamoyladenine synthase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0046872 metal ion binding
GO:0061711 N(6)-L-threonylcarbamoyladenine synthase activity
Biological Process
GO:0002949 tRNA threonylcarbamoyladenosine modification
GO:0006400 tRNA modification
GO:0008033 tRNA processing
GO:0070525 tRNA threonylcarbamoyladenosine metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ifx, PDBe:8ifx, PDBj:8ifx
PDBsum8ifx
PubMed
UniProtO66986|TSAD_AQUAE tRNA N6-adenosine threonylcarbamoyltransferase (Gene Name=tsaD)

[Back to BioLiP]