Structure of PDB 5jwq Chain A Binding Site BS01

Receptor Information
>5jwq Chain A (length=413) Species: 197221 (Thermosynechococcus vestitus BP-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKIPTMIEGFDDISHGGLPQGRTTLVSGTSGTGKTLFAVQFLYNGITIF
NEPGIFVTFEESPQDIIKNALSFGWNLQSLIDQGKLFILDASPDPDGQEV
AGDFDLSALIERIQYAIRKYKATRVSIDSVTAVFQQYDAASVVRREIFRL
AFRLKQLGVTTIMTTEGPVARFGVEEFVSDNVVILRNVLEGERRRRTVEI
LKLRGTTHMKGEYPFTINNGINIFPLGASGVKTLDEMCGDSIILATGATG
TGKTLLVSKFLETGCQQGERALLFAYEESRAQLSRNASSWGIDFEELERR
GLLRIICAYPESAGLEDHLQIIKSEIADFKPSRVAIDSLSALARGVSNNA
FRQFVIGVTGFAKQEEITGFFTNTTDTESHIETITDTILRGEMSRAINVF
KMRGSWHDKGIRE
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 chain5jwq 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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PDB5jwq Structural basis of the day-night transition in a bacterial circadian clock.
Resolution3.871 Å
Binding residue
(original residue number in PDB)		G50 T51 G52 T54 F91 I240
Binding residue
(residue number reindexed from 1)		G32 T33 G34 T36 F73 I217
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:0016301 kinase activity
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:0016310 phosphorylation
GO:0042752 regulation of circadian rhythm
GO:0046777 protein autophosphorylation
GO:0048511 rhythmic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5jwq, PDBe:5jwq, PDBj:5jwq
PDBsum5jwq
PubMed28302851
UniProtQ79V60|KAIC_THEVB Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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