Structure of PDB 6bb7 Chain A Binding Site BS01

Receptor Information
>6bb7 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 IDD4V
InChIInChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
InChIKeyMVKDNXIKAWKCCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		Cc1cccnc1O
ACDLabs 12.01c1nc(O)c(cc1)C
FormulaC6 H7 N O
Name3-methylpyridin-2-ol;
(R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
ChEMBLCHEMBL4548076
DrugBank
ZINCZINC000008580061
PDB chain6bb7 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bb7 Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 3-methylpyridin-1-ium-2-olate
Resolution1.44 Å
Binding residue
(original residue number in PDB)		L118 A119 G120 Y202 E203 A244 N245
Binding residue
(residue number reindexed from 1)		L114 A115 G116 Y198 E199 A240 N241
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6bb7, PDBe:6bb7, PDBj:6bb7
PDBsum6bb7
PubMed
UniProtA0A0U3AGT1

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