Structure of PDB 2qtg Chain B Binding Site BS01

Receptor Information
>2qtg Chain B (length=245) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPISSVVFVIAMQAEALPLVNKFGLSETTDSPLGKGLPWVLYHGVHKDL
RINVVCPGRDAALGIDSVGTVPASLITFASIQALKPDIIINAGTCGGFKV
KGANIGDVFLVSDVVFHDRRIPIPMFDLYGVGLRQAFSTPNLLKELNLKI
GRLSTGDSLDMSTQDETLIIANDATLKDMEGAAVAYVADLLKIPVVFLKA
VTDLVDGDKPTAEEFLQNLTVVTAALEGTATKVINFINGRNLSDL
Ligand information
Ligand IDMTH
InChIInChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
InChIKeyWBPLMFVTQMIPLW-MFYTUXHUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2ncnc3N)O)O
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2ccc3c(N)ncnc23
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(N)ncnc23
ACDLabs 10.04S(C)CC3OC(n2ccc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2ccc3c2ncnc3N)O)O
FormulaC12 H16 N4 O3 S
Name2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN
ChEMBLCHEMBL551561
DrugBankDB02933
ZINCZINC000005141416
PDB chain2qtg Chain B Residue 269 [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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PDB2qtg Molecular determinants of substrate specificity in plant 5'-methylthioadenosine nucleosidases.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		V90 T116 C117 G118 L181 K199 D200 M201 E202 D225 F237
Binding residue
(residue number reindexed from 1)		V68 T94 C95 G96 L159 K177 D178 M179 E180 D203 F215
Annotation score3
Binding affinityMOAD: Ki=8.3uM
PDBbind-CN: -logKd/Ki=5.08,Ki=8.3uM
Enzymatic activity
Enzyme Commision number 3.2.2.16: methylthioadenosine nucleosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008930 methylthioadenosine nucleosidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0009086 methionine biosynthetic process
GO:0009116 nucleoside metabolic process
GO:0010087 phloem or xylem histogenesis
GO:0019509 L-methionine salvage from methylthioadenosine
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2qtg, PDBe:2qtg, PDBj:2qtg
PDBsum2qtg
PubMed18342331
UniProtQ9T0I8|MTN1_ARATH 5'-methylthioadenosine nucleosidase (Gene Name=MTN1)

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