Structure of PDB 5kb5 Chain A Binding Site BS02

Receptor Information
>5kb5 Chain A (length=341) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSENVLFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDELV
KKFKVEYHAGGSTQNSMKVAQWLIQEPHKAATFFGCIGIDKFGEILKRKA
ADAHVDAHYYEQNEQPTGTCAACITGGNRSLVANLAAANCYKKEKHLDLE
RNWVLVEKARVYYIAGFFLTVSPESVLKVARYAAENNRVFTLNLSAPFIS
QFFKEALMDVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKAQALPK
VNSKRQRTVIFTQGRDDTIVAAENDVTAFPVLDQNQEEIIDTNGAGDAFV
GGFLSQLVSDKPLTECIRAGHYAASVIIRRTGCTFPEKPDF
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5kb5 Chain A Residue 402 [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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PDB5kb5 Crystal structure of the adenosine kinase from Mus musculus in complex with adenosine and adenosine-diphosphate
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R148 N239 T281 G283 R284 V300 Q305 I308 A314 G315 A343 I347
Binding residue
(residue number reindexed from 1)		R129 N220 T262 G264 R265 V281 Q286 I289 A295 G296 A324 I328
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R148 G313 A314 G315 D316
Catalytic site (residue number reindexed from 1) R129 G294 A295 G296 D297
Enzyme Commision number 2.7.1.20: adenosine kinase.
Gene Ontology
Molecular Function
GO:0004001 adenosine kinase activity
GO:0004136 deoxyadenosine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006175 dATP biosynthetic process
GO:0006753 nucleoside phosphate metabolic process
GO:0016310 phosphorylation
GO:0032263 GMP salvage
GO:0034654 nucleobase-containing compound biosynthetic process
GO:0044209 AMP salvage
GO:0106383 dAMP salvage
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kb5, PDBe:5kb5, PDBj:5kb5
PDBsum5kb5
PubMed
UniProtP55264|ADK_MOUSE Adenosine kinase (Gene Name=Adk)

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