Structure of PDB 1hp0 Chain A Binding Site BS02

Receptor Information
>1hp0 Chain A (length=319) Species: 5699 (Trypanosoma vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVT
GKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPE
NVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKY
GEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGC
PGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHGYY
AWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAENYPLTFVA
RNPEAEFFLDMLLRSARAC
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 chain1hp0 Chain A Residue 1315 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hp0 Structure and function of a novel purine specific nucleoside hydrolase from Trypanosoma vivax.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N12 D14 D40 W83 M164 N173 E184 N186 Y257 W260 D261
Binding residue
(residue number reindexed from 1)		N12 D14 D40 W83 M164 N173 E184 N186 Y249 W252 D253
Annotation score1
Binding affinityMOAD: Ki=0.2uM
PDBbind-CN: -logKd/Ki=6.70,Ki=0.2uM
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) D10 D15 D40 W83 T137 W185 N186 W252 D253
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:1hp0, PDBe:1hp0, PDBj:1hp0
PDBsum1hp0
PubMed11292348
UniProtQ9GPQ4

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