Structure of PDB 5kb5 Chain A Binding Site BS01

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 IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain5kb5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		N30 L32 D34 G80 S81 N84 C139 L150 A152 F186 N312 D316
Binding residue
(residue number reindexed from 1)		N11 L13 D15 G61 S62 N65 C120 L131 A133 F167 N293 D297
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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