Structure of PDB 3b1q Chain B Binding Site BS01

Receptor Information
>3b1q Chain B (length=306) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLICGSIAYDNIMTFEGRFREHHLINLSFLVPTMRREFGGCAGNIAYAL
NLLGGDARMMGTLGAVDAQPYLDRMDALGLSREYVRVLPDTYSAQAMITT
DLDNNQITAFHPGAMMQSHVNHAGEAKDIKLAIVGPDGFQGMVQHTEELA
QAGVPFIFDPGQGLPLFDGATLRRSIELATYIAVNDYEAKLVCDKTGWSE
DEIASRVQALIITRGEHGATIRHRDGTEQIPAVRAERVIDPTGCGDAFRG
GLLYGIEHGFDWATAGRLASLMGALKIAHQGPQTYAPTRAEIDARFETAF
GYRPKG
Ligand information
Ligand IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain3b1q Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3b1q Structures of Burkholderia thailandensis nucleoside kinase: implications for the catalytic mechanism and nucleoside selectivity
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S8 D12 G48 C49 N52 F117 P143 Q169 D253
Binding residue
(residue number reindexed from 1)		S7 D11 G41 C42 N45 F110 P136 Q162 D246
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G250 C251 G252 D253
Catalytic site (residue number reindexed from 1) G243 C244 G245 D246
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:3b1q, PDBe:3b1q, PDBj:3b1q
PDBsum3b1q
PubMed22101821
UniProtQ2SZE4

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