Structure of PDB 4l5a Chain D Binding Site BS01

Receptor Information
>4l5a Chain D (length=283) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVKVGIIGGSGFDDPNLFKKVVRQVTTPFGKPSDTLVEGFVGDVACVVLP
RHGKGHLIPPSEVNYRANVWALKDLGCTHILATNACGSLQEDLVPGDFVV
LNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNK
SINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDI
VNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSCVDMVLEQFRKSVVHVR
EILLEAVALIGAEDWTKTIEANKALVMSSRQDL
Ligand information
Ligand IDTBN
InChIInChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
InChIKeyHDZZVAMISRMYHH-KCGFPETGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O
CACTVS 3.341Nc1ncnc2n(ccc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CACTVS 3.341Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 10.04OCC3OC(n2ccc1c(ncnc12)N)C(O)C3O
FormulaC11 H14 N4 O4
Name'2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
7-DEAZAADENOSINE
ChEMBLCHEMBL267099
DrugBankDB03172
ZINCZINC000003832269
PDB chain4l5a 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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PDB4l5a Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway.
Resolution2.2993 Å
Binding residue
(original residue number in PDB)		A88 C89 G90 F187 V204 N205 M206 T229
Binding residue
(residue number reindexed from 1)		A85 C86 G87 F184 V201 N202 M203 T226
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K34 H59 D230 D232
Catalytic site (residue number reindexed from 1) K31 H56 D227 D229
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:4l5a, PDBe:4l5a, PDBj:4l5a
PDBsum4l5a
PubMed27935959
UniProtI0B503

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