Structure of PDB 2i4t Chain B Binding Site BS02

Receptor Information
>2i4t Chain B (length=235) Species: 5722 (Trichomonas vaginalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPHNSAQVGDFAETVLMCGDPLRAKLIAETYLENPKLVNNVRGIQGYTG
TYKGKPISVMGHGMGLPSICIYAEELYSTYKVKTIIRVGTCGAIDMDIHT
RDIVIFTSAGTNSKINRIRFMDHDYPATASFDVVCALVDAAKELNIPAKV
GKGFSTDLFYNPQTELAQLMNKFHFLAVEMESAGLFPIADLYGARAGCIC
TVSDHILHHEETTAEERQNSFQNMMKIALEAAIKL
Ligand information
Ligand IDUA2
InChIInChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1
InChIKeyAMFDITJFBUXZQN-KUBHLMPHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2c1[nH]cc2[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 12.01OC3C(c2c1ncnc(N)c1nc2)NC(CO)C3O
CACTVS 3.370Nc1ncnc2c1[nH]cc2[CH]3N[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)C3C(C(C(N3)CO)O)O
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O
FormulaC11 H15 N5 O3
Name3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R
ChEMBLCHEMBL1236524
DrugBankDB11676
ZINCZINC000013492903
PDB chain2i4t Chain B Residue 241 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i4t Inhibition and structure of Trichomonas vaginalis purine nucleoside phosphorylase with picomolar transition state analogues.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		M64 T90 C91 F159 V178 E179 M180 E181 S203 D204
Binding residue
(residue number reindexed from 1)		M64 T90 C91 F159 V178 E179 M180 E181 S203 D204
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 T90 S203 D204 I206
Catalytic site (residue number reindexed from 1) H4 G20 R24 R43 E75 R87 T90 S203 D204 I206
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:0004850 uridine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006218 uridine catabolic process
GO:0009116 nucleoside metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2i4t, PDBe:2i4t, PDBj:2i4t
PDBsum2i4t
PubMed17223688
UniProtA2E7Y6

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