Structure of PDB 7dxq Chain B Binding Site BS03

Receptor Information
>7dxq Chain B (length=470) 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
IIEFDEPGVFVTFEETPQDIIKNARSFGWDLAKLVDEGKLFILDASPDPD
LSALIERINYAIQKYRARRVSIDSVTSVFQDASSVVRRELFRLVARLKQI
GATTVMTTERIEEYGPIARYGVEEFVSDNVVILRNVLEGERRRRTLEILK
LRGTSHMKGEYPFTITDHGINIFPLGAMRLTQRSSNVRVSSGVVRLDEMC
GGGFFKDSIILATGATGTGKTLLVSRFVENACANKERAILFAYEESRAQL
LRNAYSWGMDFEEMERQNLLKIVCAYPESAGLEDHLQIIKSEINDFKPAR
IAIDSLSALARGVSNNAFRQFVIGVTGYAKQEEITGLFTNTSDQFMGAHS
ITDSHISTITDTIILLQYVEIRGEMSRAINVFKMRGSWHDKAIREFMISD
KGPDIKDSFRNFERIISGSP
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 chain7dxq Chain B 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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PDB7dxq Elucidation of master allostery essential for circadian clock oscillation in cyanobacteria.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G49 T50 G51 K52 T53 L54 S89 F90 I239
Binding residue
(residue number reindexed from 1)		G36 T37 G38 K39 T40 L41 S76 F77 I215
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:7dxq, PDBe:7dxq, PDBj:7dxq
PDBsum7dxq
PubMed35427168
UniProtQ79PF4|KAIC_SYNE7 Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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