7DY2

Crystal Structure of Cyanobacterial Circadian Clock Protein KaiC


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.04 Å
  • R-Value Free: 0.326 
  • R-Value Work: 0.263 
  • R-Value Observed: 0.266 

Starting Model: experimental
View more details

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Elucidation of master allostery essential for circadian clock oscillation in cyanobacteria.

Furuike, Y.Mukaiyama, A.Ouyang, D.Ito-Miwa, K.Simon, D.Yamashita, E.Kondo, T.Akiyama, S.

(2022) Sci Adv 8: eabm8990-eabm8990

  • DOI: https://doi.org/10.1126/sciadv.abm8990
  • Primary Citation of Related Structures:  
    7DXQ, 7DY2, 7DYI, 7DYJ, 7DYK, 7V3X

  • PubMed Abstract: 

    Spatiotemporal allostery is the source of complex but ordered biological phenomena. To identify the structural basis for allostery that drives the cyanobacterial circadian clock, we crystallized the clock protein KaiC in four distinct states, which cover a whole cycle of phosphor-transfer events at Ser 431 and Thr 432 . The minimal set of allosteric events required for oscillatory nature is a bidirectional coupling between the coil-to-helix transition of the Ser 431 -dependent phospho-switch in the C-terminal domain of KaiC and adenosine 5'-diphosphate release from its N-terminal domain during adenosine triphosphatase cycle. An engineered KaiC protein oscillator consisting of a minimal set of the identified master allosteric events exhibited a monophosphorylation cycle of Ser 431 with a temperature-compensated circadian period, providing design principles for simple posttranslational biochemical circadian oscillators.


  • Organizational Affiliation

    Research Center of Integrative Molecular Systems (CIMoS), Institute for Molecular Science, National Institutes of Natural Sciences, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Circadian clock protein kinase KaiC519Synechococcus elongatus PCC 7942 = FACHB-805Mutation(s): 0 
Gene Names: kaiCSynpcc7942_1216see0011
EC: 2.7.11.1 (PDB Primary Data), 3.6.4 (UniProt)
UniProt
Find proteins for Q79PF4 (Synechococcus elongatus (strain ATCC 33912 / PCC 7942 / FACHB-805))
Explore Q79PF4 
Go to UniProtKB:  Q79PF4
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ79PF4
Sequence Annotations
Expand
  • Reference Sequence
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
Circadian clock protein kinase KaiC519Synechococcus elongatus PCC 7942 = FACHB-805Mutation(s): 0 
Gene Names: kaiCSynpcc7942_1216see0011
EC: 2.7.11.1 (PDB Primary Data), 3.6.4 (UniProt)
UniProt
Find proteins for Q79PF4 (Synechococcus elongatus (strain ATCC 33912 / PCC 7942 / FACHB-805))
Explore Q79PF4 
Go to UniProtKB:  Q79PF4
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ79PF4
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
ATP
Query on ATP

Download Ideal Coordinates CCD File 
AA [auth C]
GA [auth G]
JA [auth H]
MA [auth K]
N [auth A]
AA [auth C],
GA [auth G],
JA [auth H],
MA [auth K],
N [auth A],
P [auth B],
PA [auth L],
Q [auth B],
S [auth E],
T [auth E],
TA [auth J],
UA [auth J],
X [auth F]
ADENOSINE-5'-TRIPHOSPHATE
C10 H16 N5 O13 P3
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
ADP
Query on ADP

Download Ideal Coordinates CCD File 
CA [auth D]
DA [auth D]
FA [auth G]
IA [auth H]
LA [auth K]
CA [auth D],
DA [auth D],
FA [auth G],
IA [auth H],
LA [auth K],
M [auth A],
OA [auth L],
RA [auth I],
SA [auth I],
W [auth F],
Z [auth C]
ADENOSINE-5'-DIPHOSPHATE
C10 H15 N5 O10 P2
XTWYTFMLZFPYCI-KQYNXXCUSA-N
MG
Query on MG

Download Ideal Coordinates CCD File 
BA [auth C]
EA [auth D]
HA [auth G]
KA [auth H]
NA [auth K]
BA [auth C],
EA [auth D],
HA [auth G],
KA [auth H],
NA [auth K],
O [auth A],
QA [auth L],
R [auth B],
U [auth E],
V [auth E],
VA [auth J],
Y [auth F]
MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
SEP
Query on SEP
A
B
C [auth E]
D [auth F]
E [auth C]
A,
B,
C [auth E],
D [auth F],
E [auth C],
F [auth D],
G,
I [auth K],
J [auth L],
K [auth I],
L [auth J]
L-PEPTIDE LINKINGC3 H8 N O6 PSER
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.04 Å
  • R-Value Free: 0.326 
  • R-Value Work: 0.263 
  • R-Value Observed: 0.266 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 92.803α = 90
b = 206.6β = 94.69
c = 168.383γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2022-04-27
    Type: Initial release
  • Version 1.1: 2023-11-29
    Changes: Data collection, Refinement description
  • Version 1.2: 2024-11-20
    Changes: Structure summary