Structure of PDB 2gbl Chain A Binding Site BS04

Receptor Information
>2gbl 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
LFAYEESRAQLLRNAYSWGMDFEEMERQNLLKIVCAYPESAGLEDHLQII
KSEINDFKPARIAIDSLSALARGVSNNAFRQFVIGVTGYAKQEEITGLFT
NTSDQFMGAHSITDSHISTITDTIILLQYVEIRGEMSRAINVFKMRGSWH
DKAIREFMISDKGPDIKDSFRNFERIISGSPTRITVDEKSELSRIVRGVQ
EKGPES
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 chain2gbl Chain F Residue 903 [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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PDB2gbl Analysis of KaiA-KaiC protein interactions in the cyano-bacterial circadian clock using hybrid structural methods.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K224 R226 T228 H230
Binding residue
(residue number reindexed from 1)		K211 R213 T215 H217
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:2gbl, PDBe:2gbl, PDBj:2gbl
PDBsum2gbl
PubMed16628225
UniProtQ79PF4|KAIC_SYNE7 Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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