Structure of PDB 8jon Chain F Binding Site BS05

Receptor Information
>8jon Chain F (length=485) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSEVQKMPTMIEGFDDISHGGLPTGRSTLVSGTSGTGKTLFSIQFLYNGI
TEFDEPGIFVTFEESPQDIIKNARSFGWNLQKLVDQGKLFILDASPDPDG
QEVAGGFDLSALIERINYAIQKYKARRVSIDSVTAVFQQYDAASVVRREI
FRLVARLKQIGVTTVMTTERIDEYGPIARYGVEEFVSDNVVILRNVLEGE
RRRRTVEILKLRGTTHMKGEYPFTINDHGINIFPLGAMRLTQRSSNVRVS
SGVPRLDEMCGGGFFKDSIILATGATGTGKTLLVSKFIENACQNKERAIL
FAYEESRAQLLRNASSWGIDFEEMERQGLLKIICAYPESAGLEDHLQIIK
SEIGDFKPSRIAIDSLSALARGVSNNAFRQFVIGVTGYAKQEEITGFFTN
TSDQFMGSHSITDSHISTITDTILLLQYVEIRGEMSRAINVFKMRGSWHD
KGIREYVITDKGPEIKDSFRNFERIISGSPTRITV
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 chain8jon Chain F Residue 603 [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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PDB8jon Adaptation of ancient cyanobacterial clock to the day length ~ 0.95 Ga ago
Resolution2.51 Å
Binding residue
(original residue number in PDB)		G295 G297 K298 T299 L300 W335 R455 I476 T477 D478
Binding residue
(residue number reindexed from 1)		G277 G279 K280 T281 L282 W317 R437 I458 T459 D460
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
3.6.4.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004674 protein serine/threonine kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0007623 circadian rhythm
GO:0009649 entrainment of circadian clock
GO:0016310 phosphorylation
GO:0042754 negative regulation of circadian rhythm
GO:0048511 rhythmic process
GO:0070297 regulation of phosphorelay signal transduction system

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8jon, PDBe:8jon, PDBj:8jon
PDBsum8jon
PubMed
UniProtQ79PF4|KAIC_SYNE7 Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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