Structure of PDB 3u40 Chain D Binding Site BS01

Receptor Information
>3u40 Chain D (length=241) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGSMAEHCPTPHNGAKYGEIAETVLMAGDPLRVKLLADTYLTDVVQYNSV
RGAVGYTGYYKGVKLSVQAHGMGMPSIGIYAYELFNFYGVKRIIRIGSAG
AFDESLKLGDIVIGMGACYDSNFERQYDIPGKYSCIADFQLCREAVDAAE
KLGYRYKVGNIYSANYFYDDGDHSGAWKKMGVLAVEMEAAALYMIAARAR
KQALCMLTISDLCYGSGEKMTAEERRTKFTQMMEVALSLAK
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain3u40 Chain D Residue 251 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u40 Expression of proteins in Escherichia coli as fusions with maltose-binding protein to rescue non-expressed targets in a high-throughput protein-expression and purification pipeline.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M69 S95 A96 F164 M184 E185 D208
Binding residue
(residue number reindexed from 1)		M72 S98 A99 F167 M187 E188 D211
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H9 G25 R29 R48 E80 R92 S95 D208 C210 R222
Catalytic site (residue number reindexed from 1) H12 G28 R32 R51 E83 R95 S98 D211 C213 R225
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0004850 uridine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006218 uridine catabolic process
GO:0009116 nucleoside metabolic process
Cellular Component
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:3u40, PDBe:3u40, PDBj:3u40
PDBsum3u40
PubMed21904041
UniProtC4LXG4

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