Structure of PDB 3iex Chain A Binding Site BS01

Receptor Information
>3iex Chain A (length=276) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGGVKDKITIPYTKIPN
FPQTSSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMKLLGVK
ILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEAFGTRF
PALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPAECTML
LNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESDLKPNHEE
VLATGAQRAELMQSWFEKIIEKLPKD
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 A Residue 300 [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 N245 H259 V262
Binding residue
(residue number reindexed from 1)		Y79 A107 A108 G109 Y191 E192 V208 G209 M210 N234 H248 V251
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S35 H88 Y90 E91 A118 M221 S222 N245 S247 H259
Catalytic site (residue number reindexed from 1) S32 H77 Y79 E80 A107 M210 S211 N234 S236 H248
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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