Structure of PDB 4pr3 Chain B Binding Site BS01

Receptor Information
>4pr3 Chain B (length=199) Species: 224914 (Brucella melitensis bv. 1 str. 16M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGVGPVEAAVNLASALA
HLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGV
TPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAYERIEADMVDMETYA
CLRACQAVGVPLLGLRGISDGASELHVIDEKLAGAVARVERAVADGLLS
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain4pr3 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pr3 Crystal structure and biochemical studies of Brucella melitensis 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
Resolution2.606 Å
Binding residue
(original residue number in PDB)		S65 A66 G67 I128 V129 V142 S167 D168
Binding residue
(residue number reindexed from 1)		S67 A68 G69 I130 V131 V144 S169 D170
Annotation score5
Enzymatic activity
Enzyme Commision number 3.2.2.16: methylthioadenosine nucleosidase.
3.2.2.9: adenosylhomocysteine nucleosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008782 adenosylhomocysteine nucleosidase activity
GO:0008930 methylthioadenosine nucleosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0009116 nucleoside metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4pr3, PDBe:4pr3, PDBj:4pr3
PDBsum4pr3
PubMed24657441
UniProtQ8YBL1

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