Structure of PDB 3b1r Chain C Binding Site BS01

Receptor Information
>3b1r Chain C (length=310) 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
RFETAFGYRP
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3b1r Chain C Residue 501 [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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PDB3b1r Structures of Burkholderia thailandensis nucleoside kinase: implications for the catalytic mechanism and nucleoside selectivity
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S8 D12 G48 C49 N52 Q113 F117 M122 Q169 G250 D253
Binding residue
(residue number reindexed from 1)		S7 D11 G47 C48 N51 Q112 F116 M121 Q168 G249 D252
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D247 P248 G250 C251
Catalytic site (residue number reindexed from 1) D246 P247 G249 C250
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3b1r, PDBe:3b1r, PDBj:3b1r
PDBsum3b1r
PubMed22101821
UniProtQ2SZE4

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