Structure of PDB 1kie Chain A Binding Site BS02

Receptor Information
>1kie Chain A (length=315) 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
PGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCYAWDA
LTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAENYPLTFVARNPE
AEFFLDMLLRSARAC
Ligand information
Ligand IDAD3
InChIInChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKeyDBZQFUNLCALWDY-PNHWDRBUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N
CACTVS 3.341Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
ACDLabs 10.04n1c3c(n(c1)C2OC(C(O)C2O)CO)ccnc3N
CACTVS 3.341Nc1nccc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC11 H14 N4 O4
Name3-DEAZA-ADENOSINE
ChEMBLCHEMBL202701
DrugBankDB04546
ZINCZINC000018193375
PDB chain1kie Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kie Enzyme-substrate interactions in the purine-specific nucleoside hydrolase from Trypanosoma vivax.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D40 M164 N173 E184 N186 W260 D261
Binding residue
(residue number reindexed from 1)		D40 M164 N173 E184 N186 W248 D249
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 W248 D249
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
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Biological Process
External links
PDB RCSB:1kie, PDBe:1kie, PDBj:1kie
PDBsum1kie
PubMed11854281
UniProtQ9GPQ4

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