Structure of PDB 3iex Chain C Binding Site BS01

Receptor Information
>3iex Chain C (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 IDGMP
InChIInChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
InChIKeyNYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC10 H13 N5 O5
NameGUANOSINE
ChEMBLCHEMBL375655
DrugBankDB02857
ZINCZINC000001550030
PDB chain3iex Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3iex Structural basis for selective inhibition of purine nucleoside phosphorylase from Schistosoma mansoni: kinetic and structural studies
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y90 A118 A119 G120 Y202 E203 V219 G220 M221 T244 N245 H259 V262
Binding residue
(residue number reindexed from 1)		Y87 A115 A116 G117 Y199 E200 V216 G217 M218 T241 N242 H256 V259
Annotation score5
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:3iex, PDBe:3iex, PDBj:3iex
PDBsum3iex
PubMed20129792
UniProtQ9BMI9

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