Structure of PDB 3zeu Chain E Binding Site BS03

Receptor Information
>3zeu Chain E (length=337) Species: 909946 (Salmonella enterica subsp. enterica serovar Typhimurium str. ST4/74) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVLGIETSCDETGIAIYDDKKGLLANQLYSQVKLHADYGGVVPELASRD
HVRKTVPLIQAALKEAGLTASDIDAVAYTAGPGLVGALLVGATVGRSLAF
AWNVPAIPVHHMEGHLLAPMLEDNPPEFPFVALLVSGGHTQLISVTGIGQ
YELLGESIDDAAGEAFDKTAKLLGLDYPGGPMLSKMASQGTAGRFVFPRP
MTDRPGLDFSFSGLKTFAANTIRSNGGDEQTRADIARAFEDAVVDTLMIK
CKRALESTGFKRLVMAGGVSANRTLRAKLAEMMQKRRGEVFYARPEFCTD
NGAMIAYAGMVRFKAGVTADLGVTVRPRWPLAELPAA
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain3zeu Chain E Residue 1341 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zeu Crystal Structure of the Dimer of Two Essential Salmonella Typhimurium Proteins, Ygjd & Yeaz and Calorimetric Evidence for the Formation of a Ternary Ygjd-Yeaz-Yjee Complex.
Resolution1.653 Å
Binding residue
(original residue number in PDB)		H111 M112 H115 S136 G137 G138 H139 G163 F166 D167 P181 G268 N272 T299 D300
Binding residue
(residue number reindexed from 1)		H111 M112 H115 S136 G137 G138 H139 G163 F166 D167 P181 G268 N272 T299 D300
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zeu, PDBe:3zeu, PDBj:3zeu
PDBsum3zeu
PubMed23471679
UniProtP40731|TSAD_SALTY tRNA N6-adenosine threonylcarbamoyltransferase (Gene Name=tsaD)

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