Structure of PDB 3zet Chain B Binding Site BS01

Receptor Information
>3zet Chain B (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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3zet Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zet 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.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		H115 S136 G137 G163 F166 D167 P181 G267 G268 N272
Binding residue
(residue number reindexed from 1)		H115 S136 G137 G163 F166 D167 P181 G267 G268 N272
Annotation score5
Enzymatic activity
Enzyme Commision number 2.3.1.234: N(6)-L-threonylcarbamoyladenine synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:3zet, PDBe:3zet, PDBj:3zet
PDBsum3zet
PubMed23471679
UniProtE8XBD7

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