Structure of PDB 7dy1 Chain B Binding Site BS03

Receptor Information
>7dy1 Chain B (length=452) Species: 197221 (Thermosynechococcus vestitus BP-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKKIPTMIEGFDDISHGGLPQGRTTLVSGTSGTGKTLFAVQFLYNGITI
FNEPGIFVTFEESPQDIIKNALSFGWNLQSLIDQGKLFILDASLSALIER
IQYAIRKYKATRVSIDSVTASVVRREIFRLAFRLKQLGVTTIMTTERVDE
YGPVARFGVEEFVSDNVVILRNVLEGERRRRTVEILKLRGTTHMKGEYPF
TINNGINILTQRSSNVRVSSGVKTLDEMCGGGFFKDSIILATGATGTGKT
LLVSKFLETGCQQGERALLFAYEESRAQLSRNASSWGIDFEELERRGLLR
IICAYPESAGLEDHLQIIKSEIADFKPSRVAIDSLSALARGVSNNAFRQF
VIGVTGFAKQEEITGFFTNTTDQFMGSNSITESHISTITDTILLLQYVEI
RGEMSRAINVFKMRGSWHDKGIREYVITEKGAEIRDSFRNFEGIISGTPT
RI
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 chain7dy1 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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PDB7dy1 Regulation mechanisms of the dual ATPase in KaiC.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S49 G50 T51 G52 K53 T54 L55 S90 F91 I240
Binding residue
(residue number reindexed from 1)		S32 G33 T34 G35 K36 T37 L38 S73 F74 I202
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7dy1, PDBe:7dy1, PDBj:7dy1
PDBsum7dy1
PubMed35507871
UniProtQ79V60|KAIC_THEVB Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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