Structure of PDB 3b1n Chain B Binding Site BS01

Receptor Information
>3b1n Chain B (length=320) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLICGSIAYDNIMTFEGRFREHILPDQVHLINLSFLVPTMRREFGGCAG
NIAYALNLLGGDARMMGTLGAVDAQPYLDRMDALGLSREYVRVLPDTYSA
QAMITTDLDNNQITAFHPGAMMQSHVNHAGEAKDIKLAIVGPDGFQGMVQ
HTEELAQAGVPFIFDPGQGLPLFDGATLRRSIELATYIAVNDYEAKLVCD
KTGWSEDEIASRVQALIITRGEHGATIRHRDGTEQIPAVRAERVIDPTGC
GDAFRGGLLYGIEHGFDWATAGRLASLMGALKIAHQGPQTYAPTRAEIDA
RFETAFGYRPKGSKLRSLEH
Ligand information
Ligand IDMZR
InChIInChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
InChIKeyHZQDCMWJEBCWBR-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ncn(c1O)C2OC(C(O)C2O)CO)N
CACTVS 3.370NC(=O)c1ncn([CH]2O[CH](CO)[CH](O)[CH]2O)c1O
OpenEye OEToolkits 1.7.2c1nc(c(n1C2C(C(C(O2)CO)O)O)O)C(=O)N
CACTVS 3.370NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
OpenEye OEToolkits 1.7.2c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)N
FormulaC9 H13 N3 O6
Name5-hydroxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide;
Mizoribine
ChEMBLCHEMBL245019
DrugBankDB12617
ZINCZINC000003812887
PDB chain3b1n Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b1n Structures of Burkholderia thailandensis nucleoside kinase: implications for the catalytic mechanism and nucleoside selectivity
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S8 D12 G48 C49 N52 F117 Q169 D253
Binding residue
(residue number reindexed from 1)		S7 D11 G47 C48 N51 F116 Q168 D252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G250 C251 G252 D253
Catalytic site (residue number reindexed from 1) G249 C250 G251 D252
Enzyme Commision number 2.7.1.143: diphosphate-purine nucleoside kinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3b1n, PDBe:3b1n, PDBj:3b1n
PDBsum3b1n
PubMed22101821
UniProtQ2SZE4

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