Structure of PDB 6axa Chain A Binding Site BS01

Receptor Information
>6axa 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 IDD4Y
InChIInChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m0/s1
InChIKeyXYDTZHMQTYEJQN-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)C(C(=O)N2)O
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)[C@@H](C(=O)N2)O
ACDLabs 12.01c12C(C(=O)Nc1ccc(c2)F)O
CACTVS 3.385O[C@@H]1C(=O)Nc2ccc(F)cc12
CACTVS 3.385O[CH]1C(=O)Nc2ccc(F)cc12
FormulaC8 H6 F N O2
Name(3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
ChEMBL
DrugBank
ZINCZINC000000111128
PDB chain6axa Chain A Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6axa Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
Resolution1.59 Å
Binding residue
(original residue number in PDB)		L118 A119 G120 Y202 E203 V219 G220 M221 V262
Binding residue
(residue number reindexed from 1)		L114 A115 G116 Y198 E199 V215 G216 M217 V258
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:6axa, PDBe:6axa, PDBj:6axa
PDBsum6axa
PubMed
UniProtA0A0U3AGT1

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