Structure of PDB 4dug Chain A Binding Site BS01

Receptor Information
>4dug Chain A (length=506) 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]
EHQAIAKMRTMIEGFDDISHGGLPIGRSTLVSGTSGTGKTLFSIQFLYNG
IIEFDEPGVFVTFEETPQDIIKNARSFGWDLAKLVDEGKLFILDASPDPE
GQEVVGGFDLSALIERINYAIQKYRARRVSIDSVTSVFQQYDASSVVRRE
LFRLVARLKQIGATTVMTTERIEEYGPIARYGVEEFVSDNVVILRNVLEG
ERRRRTLEILKLRGTSHMKGEYPFTITDHGINIFPLGAMRLTQRSSNVRV
SSGVVRLDEMCGGGFFKDSIILATGATGTGKTLLVSRFVENACANKERAI
LFAYAESRAQLLRNAYSWGMDFEEMERQNLLKIVCAYPESAGLEDHLQII
KSEINDFKPARIAIDSLSALARGVSNNAFRQFVIGVTGYAKQEEITGLFT
NTSDQFMGAHSITDSHISTITDTIILLQYVEIRGEMSRAINVFKMRGSWH
DKAIREFMISDKGPDIKDSFRNFERIISGSPTRITVDEKSELSRIVRGVQ
EKGPES
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4dug Chain A Residue 801 [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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PDB4dug Dephosphorylation of the Core Clock Protein KaiC in the Cyanobacterial KaiABC Circadian Oscillator Proceeds via an ATP Synthase Mechanism.
Resolution3.292 Å
Binding residue
(original residue number in PDB)		T295 E319
Binding residue
(residue number reindexed from 1)		T282 E306
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4dug, PDBe:4dug, PDBj:4dug
PDBsum4dug
PubMed22304631
UniProtQ79PF4|KAIC_SYNE7 Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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