Structure of PDB 6awe Chain A Binding Site BS01

Receptor Information
>6awe 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 IDC0J
InChIInChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2
InChIKeyYVRWCTBZWMJROU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(NCCc2ccccn2)c1C#N
ACDLabs 12.01c2(C#N)c(NCCc1ccccn1)cccc2F
OpenEye OEToolkits 2.0.6c1ccnc(c1)CCNc2cccc(c2C#N)F
FormulaC14 H12 F N3
Name2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
ChEMBL
DrugBank
ZINCZINC000000139136
PDB chain6awe 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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PDB6awe Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 2-fluoro-6-(2-pyridin-2-ylethylamino)benzonitrile
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L118 A119 G120 Y202 E203 V219 N245 S247 D250 I257
Binding residue
(residue number reindexed from 1)		L114 A115 G116 Y198 E199 V215 N241 S243 D246 I253
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:6awe, PDBe:6awe, PDBj:6awe
PDBsum6awe
PubMed
UniProtA0A0U3AGT1

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