Structure of PDB 3aje Chain A Binding Site BS02

Receptor Information
>3aje Chain A (length=329) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQIIKIDPLNPEIDKIKIAADVIRNGGTVAFPTETVYGLGANAFDGNACL
KIFQAKNRPVDNPLIVHIADFNQLFEVAKDIPDKVLEIAQIVWPGPLTFV
LKKTERVPKEVTAGLDTVAVRMPAHPIALQLIRESGVPIAAPSANLATRP
SPTKAEDVIVDLNGRVDVIIDGGHTFFGVESTIINVTVEPPVLLRPGPFT
IEELKKLFGEIVIPHYAPNTRLLLVENRNIFKDVVSLLSKKYKVALLIPK
ELSKEFEGLQQIILGSDENLYEVARNLFDSFRELDKLNVDLGIMIGFPER
GIGFAIMNRARKASGFSIIKAISDVYKYV
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3aje Chain A Residue 354 [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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PDB3aje Crystal structure of Sulfolobus tokodaii Sua5 complexed with L-threonine and AMPPNP
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R59 N63 P64 I66 T118 A120 P143 S144 E181 I184 R196 Y237
Binding residue
(residue number reindexed from 1)		R58 N62 P63 I65 T117 A119 P142 S143 E180 I183 R195 Y216
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.87: L-threonylcarbamoyladenylate synthase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0003725 double-stranded RNA binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0061710 L-threonylcarbamoyladenylate synthase
Biological Process
GO:0006450 regulation of translational fidelity
GO:0008033 tRNA processing
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:3aje, PDBe:3aje, PDBj:3aje
PDBsum3aje
PubMed21538543
UniProtQ970S6|SUA5_SULTO Threonylcarbamoyl-AMP synthase (Gene Name=sua5)

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