Structure of PDB 3djf Chain B Binding Site BS01

Receptor Information
>3djf Chain B (length=268) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLADGVKDKITIPYTKIP
NFPQTSVVGHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMK
LLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEA
FGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPA
ECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESAQR
AELMQSWFEKIIEKLPKD
Ligand information
Ligand IDBC3
InChIInChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
InChIKeyDOHVAKFYAHLCJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N
CACTVS 3.341NC1=Nc2c(Cc3cccnc3)c[nH]c2C(=O)N1
ACDLabs 10.04O=C1c2c(N=C(N1)N)c(cn2)Cc3cccnc3
FormulaC12 H11 N5 O
Name2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
peldesine,BCX-34
ChEMBLCHEMBL311300
DrugBankDB02568
ZINCZINC000005420970
PDB chain3djf Chain B Residue 289 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3djf Structural basis for selective inhibition of purine nucleoside phosphorylase from Schistosoma mansoni: kinetic and structural studies.
Resolution2.302 Å
Binding residue
(original residue number in PDB)		A118 A119 G120 Y202 E203 V219 G220 M221 N245
Binding residue
(residue number reindexed from 1)		A112 A113 G114 Y196 E197 V213 G214 M215 N239
Annotation score1
Binding affinityMOAD: ic50=0.8uM
PDBbind-CN: -logKd/Ki=6.10,IC50=0.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) S35 H66 H88 Y90 E91 A118 M221 S222 N245 S247
Catalytic site (residue number reindexed from 1) S32 H60 H82 Y84 E85 A112 M215 S216 N239 S241
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:0016757 glycosyltransferase activity
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0009116 nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm

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Biological Process
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Cellular Component
External links
PDB RCSB:3djf, PDBe:3djf, PDBj:3djf
PDBsum3djf
PubMed20129792
UniProtQ9BMI9

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