Structure of PDB 3epx Chain A Binding Site BS02

Receptor Information
>3epx Chain A (length=322) Species: 5699 (Trypanosoma vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTG
KIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPEN
VELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYG
EKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCP
GLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCEGD
GYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAENYPLT
FVARNPEAEFFLDMLLRSARAC
Ligand information
Ligand IDIMQ
InChIInChI=1S/C15H18N2O3/c18-9-12-15(20)13(19)8-17(12)7-11-4-1-3-10-5-2-6-16-14(10)11/h1-6,12-13,15,18-20H,7-9H2/t12-,13+,15-/m1/s1
InChIKeyMZDAWIBFZPTLPG-VNHYZAJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1[CH](O)[CH](O)CN1Cc2cccc3cccnc23
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2cccc3cccnc23
OpenEye OEToolkits 1.5.0c1cc2cccnc2c(c1)CN3CC(C(C3CO)O)O
OpenEye OEToolkits 1.5.0c1cc2cccnc2c(c1)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O
ACDLabs 10.04OCC3N(Cc2cccc1c2nccc1)CC(O)C3O
FormulaC15 H18 N2 O3
Name(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol
ChEMBLCHEMBL481518
DrugBank
ZINCZINC000040935505
PDB chain3epx Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3epx Crystal structures of T. vivax nucleoside hydrolase in complex with new potent and specific inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N12 D14 D40 W83 M164 N173 E184 N186 W260 D261
Binding residue
(residue number reindexed from 1)		N11 D13 D39 W82 M163 N172 E183 N185 W255 D256
Annotation score1
Binding affinityMOAD: Ki=10.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D10 D15 D40 W83 T137 W185 N186 W260 D261
Catalytic site (residue number reindexed from 1) D9 D14 D39 W82 T136 W184 N185 W255 D256
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3epx, PDBe:3epx, PDBj:3epx
PDBsum3epx
PubMed19281874
UniProtQ9GPQ4

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