Structure of PDB 6b7i Chain A Binding Site BS01

Receptor Information
>6b7i Chain A (length=282) 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
VSINHEKVLAVAEKRADLLQMWFKEIITRLPL
Ligand information
Ligand IDCXJ
InChIInChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1
InChIKeyPHMLPPFFMSRWBK-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H](C(O)=O)c1cc(F)cc(F)c1
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)C(C(=O)O)O
CACTVS 3.385O[CH](C(O)=O)c1cc(F)cc(F)c1
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)[C@@H](C(=O)O)O
ACDLabs 12.01c1c(cc(F)cc1C(C(O)=O)O)F
FormulaC8 H6 F2 O3
Name(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
ChEMBL
DrugBank
ZINCZINC000000406430
PDB chain6b7i Chain A Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b7i Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with (2S)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid
Resolution1.54 Å
Binding residue
(original residue number in PDB)		Q174 L175 K178 R283 P285
Binding residue
(residue number reindexed from 1)		Q170 L171 K174 R279 P281
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:6b7i, PDBe:6b7i, PDBj:6b7i
PDBsum6b7i
PubMed
UniProtA0A0U3AGT1

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