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Structure of PDB 2isc Chain A Binding Site BS01

Receptor Information >2isc Chain A (length=227) 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 TVSDHILHQNSFQNMMKIALEAAIKLH

Ligand information Ligand ID 223 InChI InChI=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 InChIKey HYYXEHQHMXTTFP-BDAKNGLRSA-N SMILES Software SMILES ACDLabs 10.04 OCC3CN(Cc2cnc1c2ncnc1N)CC3O OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CO CACTVS 3.341 Nc1ncnc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c12 CACTVS 3.341 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12 OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)c(ncn2)N)C[N@@]3C[C@@H]([C@H](C3)O)CO Formula C12 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 ZINC ZINC000038600662 PDB chain 2isc Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2isc Inhibition and structure of Trichomonas vaginalis purine nucleoside phosphorylase with picomolar transition state analogues Resolution 2.7 Å Binding residue (original residue number in PDB) M64 T90 C91 G92 F159 V178 M180 E181 D204 Binding residue (residue number reindexed from 1) M64 T90 C91 G92 F159 V178 M180 E181 D204 Annotation score 1

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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