Structure of PDB 4o0m Chain C Binding Site BS04

Receptor Information
>4o0m Chain C (length=490) Species: 197221 (Thermosynechococcus vestitus BP-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTEQSSAEVKKIPTMIEGFDDISHGGLPQGRTTLVSGTSGTGKTLFAVQF
LYNGITIFNEPGIFVTFEESPQDIIKNALSFGWNLQSLIDQGKLFILDAS
PDPDGQEVAGDFDLSALIERIQYAIRKYKATRVSIDSVTAVFQQYDAASV
VRREIFRLAFRLKQLGVTTIMTTERVDEYGPVARFGVEEFVSDNVVILRN
VLEGERRRRTVEILKLRGTTHMKGEYPFTINNGINIFPLGAMRLTQRSSN
VRVSSGVKTLDEMCGGGFFKDSIILATGATGTGKTLLVSKFLETGCQQGE
RALLFAYEESRAQLSRNASSWGIDFEELERRGLLRIICAYPESAGLEDHL
QIIKSEIADFKPSRVAIDSLSALARGVSNNAFRQFVIGVTGFAKQEEITG
FFTNTTDQFMGSNSITESHISTITDTILLLQYVEIRGEMSRAINVFKMRG
SWHDKGIREYVITEKGAEIRDSFRNFEGIISGTPTRISVD
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 chain4o0m Chain C Residue 603 [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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PDB4o0m An arginine tetrad as mediator of input-dependent and input-independent ATPases in the clock protein KaiC
Resolution2.84 Å
Binding residue
(original residue number in PDB)		G50 T51 K53 T54 L55 S90 F91 I240
Binding residue
(residue number reindexed from 1)		G40 T41 K43 T44 L45 S80 F81 I230
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:4o0m, PDBe:4o0m, PDBj:4o0m
PDBsum4o0m
PubMed24816106
UniProtQ79V60|KAIC_THEVB Circadian clock oscillator protein KaiC (Gene Name=kaiC)

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