Structure of PDB 3djf Chain A Binding Site BS01

Receptor Information
>3djf Chain A (length=280) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPYTK
IPNFPQTSHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMKL
LGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEAF
GTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPAE
CTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESDLKP
NHEEVLATGAQRAELMQSWFEKIIEKLPKD
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 A Residue 290 [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 H259
Binding residue
(residue number reindexed from 1)		A111 A112 G113 Y195 E196 V212 G213 M214 N238 H252
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 H259
Catalytic site (residue number reindexed from 1) S31 H59 H81 Y83 E84 A111 M214 S215 N238 S240 H252
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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Molecular Function
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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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