Structure of PDB 3lgs Chain A Binding Site BS01

Receptor Information
>3lgs Chain A (length=246) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILRPISSVVFVIAMQAEALPLVNKFGLSETTDSPLGKGLPWVLYHGVHKD
LRINVVCPGRDAALGIDSVGTVPASLITFASIQALKPDIIINAGTCGGFK
VKGANIGDVFLVSDVVFHDRRIPIPMFDLYGVGLRQAFSTPNLLKELNLK
IGRLSTGDSLDMSTQDETLIIANDATLKDMEGAAVAYVADLLKIPVVFLK
AVTDLVDGDKPTAEEFLQNLTVVTAALEGTATKVINFINGRNLSDL
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain3lgs Chain A Residue 268 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lgs Mechanism of substrate specificity in 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T116 C117 G118 L181 K199 D200 M201 D225 F237
Binding residue
(residue number reindexed from 1)		T95 C96 G97 L160 K178 D179 M180 D204 F216
Annotation score3
Binding affinityMOAD: Kd=24.8uM
PDBbind-CN: -logKd/Ki=4.61,Kd=24.8uM
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:3lgs, PDBe:3lgs, PDBj:3lgs
PDBsum3lgs
PubMed20554051
UniProtQ9T0I8|MTN1_ARATH 5'-methylthioadenosine nucleosidase (Gene Name=MTN1)

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