Structure of PDB 6s84 Chain A Binding Site BS01

Receptor Information
>6s84 Chain A (length=306) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVLGIETSCDETAVAVLDDGKNVVVNFTVSRHHLKNLPILLKKAFEKVP
PETVDVVAATYGPGLIGALLVGLSAAKGLAISLEKPFVGVNHVEAHVQAV
FLANPDLKPPLVVLMVSGGHTQLMKVDEDYSMEVLGETLDDSAGEAFDKV
ARLLGLGYPGGPVIDRVAKKGDPEKYSFPRPMLDDDSYNFSFAGLKTSVL
YFLQREKGYKVEDVAASFQKAVVDILVEKTFRLARNLGIRKIAFVGGVAA
NSMLREEVRKRAERWNYEVFFPPTDNALMVAKAGYEKAKRGMFSPLSLNA
DPNLNV
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-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)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[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)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain6s84 Chain A Residue 400 [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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PDB6s84 The structure of the TsaB/TsaD/TsaE complex reveals an unexpected mechanism for the bacterial t6A tRNA-modification.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		S134 G135 H137 G161 D165 G178 P179 G264 V265 A267 N268
Binding residue
(residue number reindexed from 1)		S117 G118 H120 G144 D148 G161 P162 G247 V248 A250 N251
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: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:6s84, PDBe:6s84, PDBj:6s84
PDBsum6s84
PubMed29741707
UniProtQ9WXZ2|TSAD_THEMA tRNA N6-adenosine threonylcarbamoyltransferase (Gene Name=tsaD)

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