Structure of PDB 6b56 Chain A Binding Site BS01

Receptor Information
>6b56 Chain A (length=281) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVANYENASMAADYIKRVSNVLPDIGIICGSGLGKLIEEIEERKVIPYIN
IPNFPKTTVAGHVGNLVLGSVGGRKIVAMQGRLHMYEGYSNQEIALPIRV
MKLLGVRVLLITNLAGGINRKLKSGDFVLIKGHINFPGLGLNNVLVGPNQ
DEFGPRFPDLSNAYDRLLQQLALKIAQENDFQDLVHEGVYAFNGGPTYES
PDESNMLLKLGCDVVGMSTVPEVIIACHCGIKVLAVSLIANNSILDAEND
VSINHEKVLAVAEKRADLLQMWFKEIITRLP
Ligand information
Ligand IDCQV
InChIInChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyDGMPVYSXXIOGJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCc1ccc(nc1)C(O)=O
OpenEye OEToolkits 2.0.6CCCCc1ccc(nc1)C(=O)O
ACDLabs 12.01C(c1ncc(CCCC)cc1)(O)=O
FormulaC10 H13 N O2
Name5-butylpyridine-2-carboxylic acid
ChEMBLCHEMBL24510
DrugBank
ZINCZINC000001531682
PDB chain6b56 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b56 Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 5-butylpyridine-2-carboxylic acid
Resolution1.42 Å
Binding residue
(original residue number in PDB)		I53 K60 T61 T62
Binding residue
(residue number reindexed from 1)		I49 K56 T57 T58
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S35 H66 H88 Y90 E91 L118 M221 S222 N245 H259
Catalytic site (residue number reindexed from 1) S31 H62 H84 Y86 E87 L114 M217 S218 N241 H255
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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Cellular Component
External links
PDB RCSB:6b56, PDBe:6b56, PDBj:6b56
PDBsum6b56
PubMed
UniProtA0A0U3AGT1

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