Structure of PDB 3e0q Chain B Binding Site BS01

Receptor Information
>3e0q Chain B (length=266) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPYT
KIPNFPQTSHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMK
LLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEA
FGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPA
ECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVEQRAE
LMQSWFEKIIEKLPKD
Ligand information
Ligand IDJFD
InChIInChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
InChIKeyFSLBEEVCUZFKRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04BrC=1C(=O)NC(=O)NC=1N
CACTVS 3.341NC1=C(Br)C(=O)NC(=O)N1
OpenEye OEToolkits 1.5.0C1(=C(NC(=O)NC1=O)N)Br
FormulaC4 H4 Br N3 O2
Name6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione;
6-amino-5-bromopyrimidine-2,4(1H,3H)-dione
ChEMBLCHEMBL64909
DrugBank
ZINCZINC000000967243
PDB chain3e0q Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e0q Crystal structure of Schistosoma purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G120 Y202 E203 G220 N245
Binding residue
(residue number reindexed from 1)		G114 Y196 E197 G214 N239
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.89,IC50=1.3uM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3e0q, PDBe:3e0q, PDBj:3e0q
PDBsum3e0q
PubMed20122887
UniProtQ9BMI9

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