Structure of PDB 4l6i Chain D Binding Site BS01

Receptor Information
>4l6i Chain D (length=286) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKVGIIGGSGPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHG
KGHLIPPSEVNYRANVWALKDLGCTHILATNACGSLQEDLVPGDFVVLNQ
FMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSIN
VYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNM
TLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVH
VREILLEAVALIGAEDWTKTIEANKALVMSSRQDLL
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain4l6i Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4l6i Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A88 C89 G90 F187 N205 T229 D230 D232 V246
Binding residue
(residue number reindexed from 1)		A82 C83 G84 F181 N199 T223 D224 D226 V240
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K34 H59 D230 D232
Catalytic site (residue number reindexed from 1) K28 H53 D224 D226
Enzyme Commision number 2.4.2.28: S-methyl-5'-thioadenosine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0017061 S-methyl-5-thioadenosine phosphorylase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0009116 nucleoside metabolic process
GO:0019509 L-methionine salvage from methylthioadenosine
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4l6i, PDBe:4l6i, PDBj:4l6i
PDBsum4l6i
PubMed27935959
UniProtI0B503

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