Structure of PDB 2isc Chain B Binding Site BS01

Receptor Information
>2isc Chain B (length=236) 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
TVSDHILHHEETTAEERQNSFQNMMKIALEAAIKLH
Ligand information
Ligand ID223
InChIInChI=1S/C12H17N5O2/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(5-18)9(19)4-17/h1,6,8-9,14,18-19H,2-5H2,(H2,13,15,16)/t8-,9+/m1/s1
InChIKeyHYYXEHQHMXTTFP-BDAKNGLRSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OCC3CN(Cc2cnc1c2ncnc1N)CC3O
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CO
CACTVS 3.341Nc1ncnc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c12
CACTVS 3.341Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)c(ncn2)N)C[N@@]3C[C@@H]([C@H](C3)O)CO
FormulaC12 H17 N5 O2
Name(3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL;
4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A
ChEMBL
DrugBank
ZINCZINC000038600662
PDB chain2isc Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2isc Inhibition and structure of Trichomonas vaginalis purine nucleoside phosphorylase with picomolar transition state analogues
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M64 T90 C91 G92 F159 V178 E179 M180 E181 D204
Binding residue
(residue number reindexed from 1)		M64 T90 C91 G92 F159 V178 E179 M180 E181 D204
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 T90 S203 D204 I206 R217
Catalytic site (residue number reindexed from 1) H4 G20 R24 R43 E75 R87 T90 S203 D204 I206 R217
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:2isc, PDBe:2isc, PDBj:2isc
PDBsum2isc
PubMed17223688
UniProtA2E7Y6

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