Structure of PDB 1tcv Chain A Binding Site BS02

Receptor Information
>1tcv Chain A (length=271) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPY
TKIPNFPQTSHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVM
KLLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQE
AFGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETP
AECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESDG
AQRAELMQSWFEKIIEKLPKD
Ligand information
Ligand IDNDS
InChIInChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
InChIKeyNNCRHRDBFDCWPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[N+](C)(C)CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.5.0CC[N+](C)(C)CCCS(=O)(=O)[O-]
ACDLabs 10.04[O-]S(=O)(=O)CCC[N+](C)(CC)C
FormulaC7 H17 N O3 S
NameETHYL DIMETHYL AMMONIO PROPANE SULFONATE
ChEMBLCHEMBL1234674
DrugBankDB02618
ZINC
PDB chain1tcv Chain A Residue 951 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tcv Structures for the Potential Drug Target Purine Nucleoside Phosphorylase from Schistosoma mansoni Causal Agent of Schistosomiasis.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		S35 R86 H88 N117 S222
Binding residue
(residue number reindexed from 1)		S33 R81 H83 N112 S217
Annotation score1
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) S33 H61 H83 Y85 E86 A113 M216 S217 N240 S242
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:1tcv, PDBe:1tcv, PDBj:1tcv
PDBsum1tcv
PubMed16182308
UniProtQ9BMI9

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