Structure of PDB 5f76 Chain A Binding Site BS01

Receptor Information
>5f76 Chain A (length=286) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVL
PRHGKGHLIPPSEVNYRANVWALKDLGCTHILATNACGSLQEDLVPGDFV
VLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARN
KSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLD
IVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKHVCVDMVLEQFRKSVVH
VREILLEAVALIGAEDWTKTIEANKALVMSSRQDLL
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain5f76 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f76 Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A88 C89 G90 F187 N205 M206 D230 V246
Binding residue
(residue number reindexed from 1)		A86 C87 G88 F185 N203 M204 D228 V240
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K34 H59 D230 D232
Catalytic site (residue number reindexed from 1) K32 H57 D228 D230
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:5f76, PDBe:5f76, PDBj:5f76
PDBsum5f76
PubMed27935959
UniProtI0B503

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