Structure of PDB 1bx4 Chain A Binding Site BS03

Receptor Information
>1bx4 Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRENILFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDELV
KKFKVEYHAGGSTQNSIKVAQWMIQQPHKAATFFGCIGIDKFGEILKRKA
AEAHVDAHYYEQNEQPTGTCAACITGDNRSLIANLAAANCYKKEKHLDLE
KNWMLVEKARVCYIAGFFLTVSPESVLKVAHHASENNRIFTLNLSAPFIS
QFYKESLMKVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKTQALPK
MNSKRQRIVIFTQGRDDTIMATESEVTAFAVLDQDQKEIIDTNGAGDAFV
GGFLSQLVSDKPLTECIRAGHYAASIIIRRTGCTFPEKPDFH
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 chain1bx4 Chain A Residue 355 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bx4 Structure of human adenosine kinase at 1.5 A resolution.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T265 G267 R268 Q289 I292 A327 I331
Binding residue
(residue number reindexed from 1)		T262 G264 R265 Q286 I289 A324 I328
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R132 G297 A298 G299 D300
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:0003723 RNA binding
GO:0004001 adenosine kinase activity
GO:0004136 deoxyadenosine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0006166 purine ribonucleoside salvage
GO:0006175 dATP biosynthetic process
GO:0006753 nucleoside phosphate metabolic process
GO:0009156 ribonucleoside monophosphate biosynthetic 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:1bx4, PDBe:1bx4, PDBj:1bx4
PDBsum1bx4
PubMed9843365
UniProtP55263|ADK_HUMAN Adenosine kinase (Gene Name=ADK)

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