Molecules


------------------========###[ Core module ]###========----------------- #
DNA damage due to ionizing radiation: double strand breaks (DSBs).

DNA_DSB()

DNA_DSB

# ATM_HUMAN, protein kinase, DNA damage sensor; when S1981~P, phosphorylates
Mdm2 at S395, SIAH1 at S19, and p53 at S15_S20.

* S1981 -- site autophosphorylated upon DNA DSBs, dephosphorylated by Wip1.

ATM(S1981~0~P)

ATM S1981 0 P

Assuming const. level.
# SIAH1_HUMAN, ubiquitin-protein ligase; when S19~0, mediates ubiquitination
of HIPK2.

* S19 -- phosphosite for ATM; S19~P disrupts interaction with HIPK2.

SIAH1(S19~0~P)

SIAH1 S19 0 P

# HIPK2_HUMAN, protein kinase, phosphorylates p53 at S46.

HIPK2()

HIPK2

# PPM1D_HUMAN, aka PPM1D, aka Wip1, phosphatase; dephosphorylates p53 at S46,
Mdm2 at S395, and ATM at S1981.

Wip1()

Wip1


# wip1/ppm1d gene and its transcript; expression is induced by p53_arrester.

gene_Wip1(tf~0~1)

gene_Wip1 tf 0 1

mRNA_Wip1()

mRNA_Wip1

# P53_HUMAN, a potent transcription factor; when S15_S20~PP and S46~0
(so called p53_arrester), induces expression of cell cycle
arrest-related genes; when S15_S20~PP and S46~P (so called
p53_killer), induces expression of pro-apoptotic genes.

* S15_S20 -- phosphorylated by ATM(S1981~P), dephosphorylated spontaneuosly.

* S46 -- phosphorylated by HIPK2, dephosphorylated by Wip1.

p53(S15_S20~0~PP,S46~0~P)

p53 S15_S20 0 PP S46 0 P

# MDM2_HUMAN, ubiquitin-protein ligase; when in nucleus and S166_S186~PP and
S395~0, mediates ubiquitination of p53.

* S166_S186 -- phosphorylated by AKT, dephosphorylated spontaneuosly.

* S395 -- phosphorylated by ATM(S1981~P), dephosphorylated by Wip1.

* loc -- subcellular location (S166_S186~PP is required for nuclear entry).

Mdm2(S166_S186~0~PP,S395~0~P,loc~Nuc~Cyt)

Mdm2 S166_S186 0 PP S395 0 P loc Nuc Cyt


# mdm2 gene and its transcript; expression is induced by p53_arrester.

gene_Mdm2(tf~0~1)

gene_Mdm2 tf 0 1

mRNA_Mdm2()

mRNA_Mdm2

# PTEN_HUMAN, protein and lipid phosphatase; mediates AKT deactivation.

PTEN()

PTEN


# pten gene transcript; expression induced by p53_killer.

gene_PTEN(tf~0~1)

gene_PTEN tf 0 1

mRNA_PTEN()

mRNA_PTEN

PK3C*_HUMAN, phosphatidylinositols kinase; mediates growth factor signaling
resulting in AKT activation.

PI3K()

PI3K

Assuming const. level corresponding to const. growth factor stimulation level.
# AKT*_HUMAN, protein kinase, activated when T308~P.

* T308 -- phosphorylated spontaneously in PIP3-rich conditions,
dephosphorylated spontaneously.

AKT(T308~0~P)

AKT T308 0 P

# Plasma membrane phosphatidylinositol bis- or trisphosphate.

s -- s~PP represents PtdIns(4,5)P_2 aka PIP2, while
s~PPP represents PtdIns(3,4,5)P_3 aka PIP3.

PtdIns(s~PP~PPP)

PtdIns s PP PPP

------------========###[ Cell cycle arrest module ]###========------------ #
# CDN1A_HUMAN, aka WAF1, aka CIP1; blocks cell cycle progression by the
inhibitory binding to cyclin-dependent kinase Cyclin_E.

* b -- cyclin E binding site.

p21(b)

p21 b


# cdkn1a, aka waf1, aka cip1, gene and its transcript; expression is induced
by p53_arrester.

mRNA_p21()

mRNA_p21

gene_p21(tf~0~1)

gene_p21 tf 0 1

# CCNE{1,2}_HUMAN, cyclin E1/2; phosphorylates Rb protein to promote cell
cycle progression.

* b -- p21 binding site.

Cyclin_E(b)

Cyclin_E b

# RB_HUMAN, aka RB1, retinoblastoma protein; when S567~0, inhibits
transcriptional activity of E2F (E2F1).

* S567 -- phosphorylation is induced by Cyclin E, dephosphorylation is
spontaneous.

* b -- E2F1 binding site.

Rb(S567~0~P,b)

Rb S567 0 P b

# E2F1_HUMAN, transcriptin factor involved in cell cycle regulation and in
DNA replication

* b -- Rb binding site.

E2F1(b)

E2F1 b

----------------========###[ Apoptotic module ]###========---------------- #
# BAX_HUMAN, BclXL binding partner, mediates cytochrome c release from mito-
chondrion which leads to the activation of caspases

* b -- BclXL binding site.

Bax(b)

Bax b


# bax, aka bcl2l4, gene transcript; expression is induced by p53_killer.

gene_Bax(tf~0~1)

gene_Bax tf 0 1

mRNA_Bax()

mRNA_Bax

# B2CL1_HUMAN, isoform Bxl-X(L) of Bcl-2-like protein 1, inhibitor of Bax.

* b -- BclXL xor Bad(S75_S99~0) binding site.

BclXL(b)

BclXL b

# BAD_HUMAN, competitor for the binding to BclXL; when S75_S99~P, can bind
to 14_3_3.

* S75_S99 == S112_S136 in alternative numbering -- phosphorylated by AKT.

* b -- BclXL xor 14-3-3 binding site.

Bad(S75_S99~0~PP,b)

Bad S75_S99 0 PP b

# 1433T_HUMAN, 14-3-3 adapter protein, isoform theta; binds Bad(S75_S99~PP).

* b -- Bad(S75_S99~PP) binding site.

Fourteen_3_3(b)

Fourteen_3_3 b

# CASP*_HUMAN, proteolytic enzymes activated by Bax and by themselves.

* csp -- denotes wheter the caspase is inactive (pro-caspase) or active.

Caspase(csp~Pro~Act)

Caspase csp Pro Act

Species


in core module ---

DNA_DSB() 0 # (damage and repair)

SIAH1(S19~0)

SIAH1 S19 0

ATM(S1981~0)

ATM S1981 0

HIPK2() 0 # (synthesized and degraded)
mRNA_Wip1() 0 # (synthesized and degraded)
Wip1() 0 # (synthesized and degraded)
p53(S15_S20~0,S46~0) 0 # (synthesized and degraded)
p53(S15_S20~PP,S46~0) 0 #
mRNA_Mdm2() 0 # (synthesized and degraded)
Mdm2(S166_S186~0,S395~0,loc~Cyt ) 0 # (synthesized and degraded)
mRNA_PTEN() 0 # (synthesized and degraded)
PTEN() 0 # (synthesized and degraded)

PI3K()

PI3K

PtdIns(s~PP)

PtdIns s PP

AKT(T308~0)

AKT T308 0

in cell cycle arrest module ---

Rb(S567~0,b)

Rb S567 0 b

mRNA_p21() 0 # (synthesized and degraded)
p21(b) 0 # (synthesized and degraded)
Rb(S567~0,b!5).E2F1(b!5) 0 #
Cyclin_E(b) 0 # (synthesized and degraded)
p21(b!4).Cyclin_E(b!4) 0 #

E2F1(b)

E2F1 b

in apoptotic module ---

mRNA_Bax() 0 # (synthesized and degraded)
Bax(b) 0 # (synthesized and degraded)

BclXL(b)

BclXL b

Bax(b!1).BclXL(b!1) 0 #

Bad(S75_S99~0,b)

Bad S75_S99 0 b

BclXL(b!2).Bad(S75_S99~0,b!2) 0 #

Fourteen_3_3(b)

Fourteen_3_3 b

Bad(S75_S99~P,b!3).Fourteen_3_3(b!3) 0 #
Caspase(csp~Pro) 0 # (synthesized and degraded)
in cell-cycle arrest module ---

for stochastic gene expression:

gene_Wip1(tf~0)

gene_Wip1 tf 0

gene_Mdm2(tf~0)

gene_Mdm2 tf 0

gene_p21(tf~0)

gene_p21 tf 0

gene_PTEN(tf~0)

gene_PTEN tf 0

gene_Bax(tf~0)

gene_Bax tf 0

Observables


# Core module --

DNA_DSB_tot DNA_DSB()

DNA_DSB

ATM_tot ATM()

ATM S1981 0 ?P

ATM_p ATM(S1981~P)

ATM S1981 P

gene_Wip1_on gene_Wip1(tf~1)

gene_Wip1 tf 1

mRNA_Wip1 mRNA_Wip1()

mRNA_Wip1

Wip1_tot Wip1()

Wip1

SIAH1_tot SIAH1()

SIAH1 S19 0 ?P

SIAH1_u SIAH1(S19~0)

SIAH1 S19 0

SIAH1_p SIAH1(S19~P)

SIAH1 S19 P

HIPK2_tot HIPK2()

HIPK2

p53_tot p53()

p53 S15_S20 0 ?PP S46 0 ?P

p53_0p p53(S15_S20~0,S46~0)

p53 S15_S20 0 S46 0

p53_arr p53(S15_S20~PP,S46~0)

p53 S15_S20 PP S46 0

p53_kill p53(S15_S20~PP,S46~P)

p53 S15_S20 PP S46 P

gene_Mdm2_on gene_Mdm2(tf~1)

gene_Mdm2 tf 1

mRNA_Mdm2 mRNA_Mdm2()

mRNA_Mdm2

Mdm2_tot Mdm2()

Mdm2 S166_S186 0 ?PP S395 0 ?P loc Nuc ?Cyt

Mdm2_cyt_0p Mdm2(S166_S186~0,S395~0,loc~Cyt)

Mdm2 S166_S186 0 S395 0 loc Cyt

Mdm2_cyt_2p Mdm2(S166_S186~PP,S395~0,loc~Cyt)

Mdm2 S166_S186 PP S395 0 loc Cyt

Mdm2_nuc_2p Mdm2(S166_S186~PP,S395~0,loc~Nuc)

Mdm2 S166_S186 PP S395 0 loc Nuc

Mdm2_nuc_3p Mdm2(S166_S186~PP,S395~P,loc~Nuc)

Mdm2 S166_S186 PP S395 P loc Nuc

PI3K_tot PI3K()

PI3K

gene_PTEN_on gene_PTEN(tf~1)

gene_PTEN tf 1

mRNA_PTEN mRNA_PTEN()

mRNA_PTEN

PTEN_tot PTEN()

PTEN

PIP2 PtdIns(s~PP)

PtdIns s PP

PIP3 PtdIns(s~PPP)

PtdIns s PPP

AKT_p AKT(T308~P)

AKT T308 P

# Cell cycle arrest module --

gene_p21_on gene_p21(tf~1)

gene_p21 tf 1

mRNA_p21 mRNA_p21()

mRNA_p21

p21_tot p21()

p21 ?b

p21_free p21(b)

p21 b

CyclinE_tot Cyclin_E()

Cyclin_E ?b

CyclinE_free Cyclin_E(b)

Cyclin_E b

p21_CyclinE_cplx p21(b!4).Cyclin_E(b!4)

p21 b Cyclin_E b

Rb_tot Rb()

Rb S567 0 ?P ?b

Rb_p_free Rb(S567~P,b)

Rb S567 P b

E2F1_tot E2F1()

E2F1 ?b

E2F1_free E2F1(b)

E2F1 b

RB_u_E2F1_cplx Rb(S567~0,b!4).E2F1(b!4)

Rb S567 0 b E2F1 b

# Apoptotic module --

gene_Bax_on gene_Bax(tf~1)

gene_Bax tf 1

mRNA_Bax mRNA_Bax()

mRNA_Bax

Bax_tot Bax()

Bax ?b

Bax_free Bax(b)

Bax b

BclXL_tot BclXL()

BclXL ?b

BclXL_free BclXL(b)

BclXL b

Bax_BclXL_cplx Bax(b!1).BclXL(b!1)

Bax b BclXL b

Bad_tot Bad()

Bad S75_S99 0 ?PP ?b

Bad_free Bad(b)

Bad S75_S99 0 ?PP b

Bad_u_free Bad(S75_S99~0,b)

Bad S75_S99 0 b

Bad_p_free Bad(S75_S99~PP,b)

Bad S75_S99 PP b

BclXL_Bad_u_cplx BclXL(b!2).Bad(S75_S99~0,b!2)

BclXL b Bad S75_S99 0 b

Bad_p_14_3_3_cplx Bad(S75_S99~PP,b!3).Fourteen_3_3(b!3)

Bad S75_S99 PP b Fourteen_3_3 b

Fourteen_3_3_tot Fourteen_3_3()

Fourteen_3_3 ?b

Fourteen_3_3_free Fourteen_3_3(b)

Fourteen_3_3 b

Caspase_tot Caspase()

Caspase csp Pro ?Act

Caspase_pro Caspase(csp~Pro)

Caspase csp Pro

Caspase_act Caspase(csp~Act)

Caspase csp Act

Reaction Rules



These 5 rules are used only in stochastic simulations:

gene_Wip1(tf~0) <-> gene_Wip1(tf~1)

gene_Wip1 tf 0 1 take all branches, once each, in any order

gene_Mdm2(tf~0) <-> gene_Mdm2(tf~1)

gene_Mdm2 tf 0 1 take all branches, once each, in any order

gene_p21(tf~0) <-> gene_p21(tf~1)

gene_p21 tf 0 1 take all branches, once each, in any order

gene_PTEN(tf~0) <-> gene_PTEN(tf~1)

gene_PTEN tf 0 1 take all branches, once each, in any order

gene_Bax(tf~0) <-> gene_Bax(tf~1)

gene_Bax tf 0 1 take all branches, once each, in any order

------------------========###[ Core module ]###========----------------- #
DNA damage due to ionizing radiation

0 -> DNA_DSB()

DNA_DSB synthesized

DNA damage introduced by active Caspases

0 -> DNA_DSB()

DNA_DSB synthesized

DNA damage repair

DNA_DSB() -> 0

DNA_DSB degraded

ATM: activation by DNA DSBs, deactivation by Wip1

ATM(S1981~0) <-> ATM(S1981~P)

ATM S1981 0 P take all branches, once each, in any order

SIAH: phosphorylation by active ATM, dephosphorylation

SIAH1(S19~0) <-> SIAH1(S19~P)

SIAH1 S19 0 P take all branches, once each, in any order

HIPK2: synthesis, Mdm2- and SIAH1-mediated degradation

0 <-> HIPK2()

HIPK2 synthesized

Wip1 gene transcription & degradation (only 1 of the following bidir. rules should be effective):

0 <-> mRNA_Wip1()

mRNA_Wip1 synthesized

0 <-> mRNA_Wip1()

mRNA_Wip1 synthesized

Wip1 translation

0 <-> Wip1()

Wip1 synthesized

p53 synthesis

0 -> p53(S15_S20~0,S46~0)

p53 S15_S20 0 S46 0 synthesized

53 degradations:

p53() -> 0

p53 S15_S20 0 ?PP S46 0 ?P degraded

p53(S15_S20~0,S46~0) -> 0

p53 S15_S20 0 S46 0 degraded

p53(S15_S20~0,S46~P) -> 0

p53 S15_S20 0 S46 P degraded

p53(S15_S20~PP,S46~0) -> 0

p53 S15_S20 PP S46 0 degraded

p53(S15_S20~PP,S46~P) -> 0

p53 S15_S20 PP S46 P degraded

p53 modifications at arrester sites: p'ylation by activee ATM, dep'ylation

p53(S15_S20~0) <-> p53(S15_S20~PP)

p53 S15_S20 0 PP take all branches, once each, in any order S46 0 ?P

p53 modification at the killer site: p'ylation by HIPK2, dep'ylation by Wip1

p53(S46~0) <-> p53(S46~P)

p53 S15_S20 0 ?PP S46 0 P take all branches, once each, in any order

Mdm2 gene transcription & degradation (only 1 of the following bidir. rules should be effective):

0 <-> mRNA_Mdm2()

mRNA_Mdm2 synthesized

0 <-> mRNA_Mdm2()

mRNA_Mdm2 synthesized

Mdm2 translation

0 -> Mdm2(S166_S186~0,S395~0,loc~Cyt)

Mdm2 S166_S186 0 S395 0 loc Cyt synthesized

Mdm2 degradations:

Mdm2(S166_S186~0) -> 0

Mdm2 S166_S186 0 S395 0 ?P loc Nuc ?Cyt degraded

Mdm2(S166_S186~PP) -> 0

Mdm2 S166_S186 PP S395 0 ?P loc Nuc ?Cyt degraded

Mdm2(S166_S186~PP,S395~P,loc~Nuc) -> 0

Mdm2 S166_S186 PP S395 P loc Nuc degraded

Mdm2 modifications at 2xSer site: p'ylation by AKT, dep'ylation

Mdm2(S166_S186~0,S395~0,loc~Cyt) <-> Mdm2(S166_S186~PP,S395~0,loc~Cyt)

Mdm2 S166_S186 0 PP take all branches, once each, in any order S395 0 loc Cyt

Mdm2_cyt_2p import into the nucleus

Mdm2(S166_S186~PP,S395~0,loc~Cyt) -> Mdm2(S166_S186~PP,S395~0,loc~Nuc)

Mdm2 S166_S186 PP S395 0 loc Nuc Cyt take one or more branches, once each, in any order

Mdm2_nuc_2p modification at S395: p'ylation by ATM_p, dep'ylation by Wip1

Mdm2(S166_S186~PP,S395~0,loc~Nuc) <-> Mdm2(S166_S186~PP,S395~P,loc~Nuc)

Mdm2 S166_S186 PP S395 0 P take all branches, once each, in any order loc Nuc

PTEN gene transcription & degradation (only 1 of the following bidir. rules should be effective):

0 <-> mRNA_PTEN()

mRNA_PTEN synthesized

0 <-> mRNA_PTEN()

mRNA_PTEN synthesized

PTEN translation, protein degradation

0 <-> PTEN()

PTEN synthesized

PIP2--PIP3 interconversions

PtdIns(s~PP) <-> PtdIns(s~PPP)

PtdIns s PP PPP take all branches, once each, in any order

AKT activation (by PDK1, implicit), deactivation

AKT(T308~0) <-> AKT(T308~P)

AKT T308 0 P take all branches, once each, in any order

------------========###[ Cell cycle arrest module ]###========------------ #
p21 gene transcription & degradation (only 1 of the following bidir. rules should be effective):

0 <-> mRNA_p21()

mRNA_p21 synthesized

0 <-> mRNA_p21()

mRNA_p21 synthesized

p21 translation, protein degradation

0 <-> p21(b)

p21 b synthesized

cyclin E synthesis: spontaneous and E2F1-induced; degradation

0 <-> Cyclin_E(b)

Cyclin_E b synthesized

p21 and cyclin E binding, unbinding

p21(b) + Cyclin_E(b) <-> p21(b!5).Cyclin_E(b!5)

p21 ⬇⬆b ⬇⬆ Cyclin_E ⬇⬆b

p21--cyclin E complex degradation

p21(b!5).Cyclin_E(b!5) -> 0

p21 b degraded Cyclin_E b degraded

retinoblastoma p'ylation by cyclin E

Rb(S567~0,b) <-> Rb(S567~P,b)

Rb S567 0 P take all branches, once each, in any order b

retinoblastoma (dep'ylated) and E2F1 binding, unbinding

Rb(S567~0,b) + E2F1(b) <-> Rb(S567~0,b!4).E2F1(b!4)

Rb S567 0 ⬇⬆b ⬇⬆ E2F1 ⬇⬆b

retinolblastoma--E2F1 complex disociaiton upon retinoblastoma p'ylation by cyclin E

Rb(S567~0,b!4).E2F1(b!4) -> Rb(S567~P,b) + E2F1(b)

Rb S567 0 P take all branches, once each, in any order b E2F1 b

----------------========###[ Apoptotic module ]###========---------------- #
Bax gene transcription & degradation (only 1 of the following bidir. rules should be effective):

0 <-> mRNA_Bax()

mRNA_Bax synthesized

0 <-> mRNA_Bax()

mRNA_Bax synthesized

Bax translation, protein degradatoin

0 <-> Bax(b)

Bax b synthesized

Bax--BclXL binding, unbinding

Bax(b) + BclXL(b) <-> Bax(b!1).BclXL(b!1)

Bax ⬇⬆b ⬇⬆ BclXL ⬇⬆b

Bax (complexed) degradation

Bax(b!1).BclXL(b!1) -> BclXL(b)

Bax b degraded BclXL b

BclXL and dep'ylated Bad binding, unbinding

BclXL(b) + Bad(S75_S99~0,b) <-> BclXL(b!2).Bad(S75_S99~0,b!2)

BclXL ⬇⬆b ⬇⬆ Bad S75_S99 0 ⬇⬆b

BclXL unbinding from Bad upon Bad p'ylation by AKT

BclXL(b!2).Bad(S75_S99~0,b!2) -> BclXL(b) + Bad(S75_S99~PP,b)

BclXL b Bad S75_S99 0 PP take all branches, once each, in any order b

Bad p'ylation by AKT, dep'ylation

Bad(S75_S99~0,b) <-> Bad(b,S75_S99~PP)

Bad S75_S99 0 PP take all branches, once each, in any order b

Bad (p'ylated) and 14-3-3 binding, unbinding

Bad(S75_S99~PP,b) + Fourteen_3_3(b) <-> Bad(b!3,S75_S99~PP).Fourteen_3_3(b!3)

Bad S75_S99 PP ⬇⬆b ⬇⬆ Fourteen_3_3 ⬇⬆b

unbinding of Bad from 14-3-3 upon Bad dep'ylation

Bad(S75_S99~PP,b!3).Fourteen_3_3(b!3) -> Bad(S75_S99~0,b) + Fourteen_3_3(b)

Bad S75_S99 0 PP take one or more branches, once each, in any order b Fourteen_3_3 b

procaspase synthesis

0 -> Caspase(csp~Pro)

Caspase csp Pro synthesized

caspase and procaspase degradation

Caspase() -> 0

Caspase csp Pro ?Act degraded

caspase activation by Bax and by other caspases

Caspase(csp~Pro) -> Caspase(csp~Act)

Caspase csp Pro Act take all branches, once each, in any order