Structure of PDB 8wve Chain A Binding Site BS01

Receptor Information
>8wve Chain A (length=449) Species: 32046 (Synechococcus elongatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAKMRTMIEGFDDISHGGLPIGRSTLVSGTSGTGKTLFSIQFLYNGIIEF
DEPGVFVTFEETPQDIIKNARSFGWDLAKLVDEGKLFILDALSALIERIN
YAIQKYRARRVSIDSVTSVFQQYSSVVRRELFRLVARLKQIGATTVMTTE
RIEEYGPIARYGVEEFVSDNVVILRNVLEGERRRRTLEILKLRGTSHMKG
EYPFTITDHGINIFPRSSNVRVSSGVVRLDEMCGGGFFKDSIILATGATG
TGKTLLVSRFVENACANKERAILFAYEESRAQLLRNAYSWGMDFEEMERQ
NLLKIVCAYPESAGLEDHLQIIKSEINDFKPARIAIDSLSALARGVSNNA
FRQFVIGVTGYAKQEEITGLFTNTSDQFMGDSHITVITDTIILLQYVEIR
GEMSRAINVFKMRGSWHDKAIREFMISDKGPDIKDSFRNFERIISGSPT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8wve Chain A Residue 601 [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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PDB8wve Structure-function relationship of KaiC around dawn
Resolution2.729 Å
Binding residue
(original residue number in PDB)		S48 G49 T50 G51 K52 T53 L54 S89 F90 I239
Binding residue
(residue number reindexed from 1)		S31 G32 T33 G34 K35 T36 L37 S72 F73 I206
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:0003677 DNA 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:0006355 regulation of DNA-templated transcription
GO:0007623 circadian rhythm
GO:0009649 entrainment of circadian clock
GO:0016310 phosphorylation
GO:0042752 regulation of circadian rhythm
GO:0042754 negative regulation of circadian rhythm
GO:0048511 rhythmic process
GO:0070297 regulation of phosphorelay signal transduction system

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8wve, PDBe:8wve, PDBj:8wve
PDBsum8wve
PubMed38803331
UniProtQ79PF4|KAIC_SYNE7 Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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