Structure of PDB 2qtt Chain B Binding Site BS01

Receptor Information
>2qtt 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 IDFMC
InChIInChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1
InChIKeyKBHMEHLJSZMEMI-KSYZLYKTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2c1[nH]nc2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2c1[nH]nc2[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 12.01OC1C(OC(CO)C1O)c3nnc2c3ncnc2N
OpenEye OEToolkits 1.7.0c1nc2c(c(n1)N)[nH]nc2C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 1.7.0c1nc2c(c(n1)N)[nH]nc2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
FormulaC10 H13 N5 O4
Name(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol
ChEMBLCHEMBL471524
DrugBankDB02281
ZINCZINC000018275505
PDB chain2qtt Chain B Residue 269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qtt Molecular determinants of substrate specificity in plant 5'-methylthioadenosine nucleosidases.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		T116 C117 G118 L181 K199 D200 M201 E202 D225 F237
Binding residue
(residue number reindexed from 1)		T94 C95 G96 L159 K177 D178 M179 E180 D203 F215
Annotation score1
Binding affinityMOAD: Ki=48uM
PDBbind-CN: -logKd/Ki=4.32,Ki=48uM
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
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Cellular Component
External links
PDB RCSB:2qtt, PDBe:2qtt, PDBj:2qtt
PDBsum2qtt
PubMed18342331
UniProtQ9T0I8|MTN1_ARATH 5'-methylthioadenosine nucleosidase (Gene Name=MTN1)

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