Structure of PDB 3f8w Chain B Binding Site BS01

Receptor Information
>3f8w Chain B (length=284) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPYT
KIPNFPQTSVVGHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIR
VMKLLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPN
QEAFGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYE
TPAECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVES
DLKPNHEEVLATGAQRAELMQSWFEKIIEKLPKD
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain3f8w Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f8w Adenosine binding to low-molecular-weight purine nucleoside phosphorylase: the structural basis for recognition based on its complex with the enzyme from Schistosoma mansoni.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y90 A118 G120 Y202 E203 G220 M221 T244 N245 H259 V262
Binding residue
(residue number reindexed from 1)		Y87 A115 G117 Y199 E200 G217 M218 T241 N242 H256 V259
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.08,IC50=82.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) S35 H66 H88 Y90 E91 A118 M221 S222 N245 S247 H259
Catalytic site (residue number reindexed from 1) S32 H63 H85 Y87 E88 A115 M218 S219 N242 S244 H256
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:3f8w, PDBe:3f8w, PDBj:3f8w
PDBsum3f8w
PubMed20057051
UniProtQ9BMI9

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