Structure of PDB 1kic Chain A Binding Site BS04

Receptor Information
>1kic Chain A (length=317) Species: 5699 (Trypanosoma vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKNVVLDHAGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVT
GKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPE
NVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKY
GEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGC
PGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTYYAW
DALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAENYPLTFVARN
PEAEFFLDMLLRSARAC
Ligand information
Ligand IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain1kic Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kic Enzyme-substrate interactions in the purine-specific nucleoside hydrolase from Trypanosoma vivax.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E44 K109 E113
Binding residue
(residue number reindexed from 1)		E44 K109 E113
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A10 D15 D40 W83 T137 W185 N186 W260 D261
Catalytic site (residue number reindexed from 1) A10 D15 D40 W83 T137 W185 N186 W250 D251
Enzyme Commision number 3.2.2.1: purine nucleosidase.
Gene Ontology
Molecular Function
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
GO:0046872 metal ion binding
Biological Process
GO:0006139 nucleobase-containing compound metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kic, PDBe:1kic, PDBj:1kic
PDBsum1kic
PubMed11854281
UniProtQ9GPQ4

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