diff --git a/SI/Gq_parameters.csv b/SI/Gq_parameters.csv index 46462081d9b215324c640f3250965809f3457e00..cbfc1c49dab83930a37d5f4752bb2bf558df6f74 100644 --- a/SI/Gq_parameters.csv +++ b/SI/Gq_parameters.csv @@ -1,38 +1,42 @@ Parameter,Value,Unit -Gq_a_GDP_init:0.0027739,uM -Gq_a_GDP_init:6.4172E-4,uM -Gq_bg_init:0.0037173,uM -RGS4_init:0.019994,uM -RGS4_Gq_a_GTP_init:6.4168E-6,uM -Ca_init:0.1,uM -PLCb_init:0.090022,uM -PLCb_Gq_a_GTP_init:1.4492E-4,uM -PLCb_Ca_init:0.0093825,uM -PLCb_Ca_Gq_a_GTP_init:1.5038E-4,uM -PIP2_init:2.6578,uM -IP3_init:0.21952,uM -DAG_init:0.055555,uM -R_Gq_trimer_init:0,uM -R_L_Gq_trimer_init:0,uM -Gq_trimer_init:0.61869,uM -RL_kon:1.00,uM-1*s-1 -RL_koff:0.0046,s-1 -Gqa_Gqbg_kon:6.0,uM-1*s-1 -Gqa_Gqbg_koff:0.0001,s-1 -RL_Gq_decay:0.04,s-1 -RGS4_Gq_a_GTP_kon:20.83,uM-1*s-1 -RGS4_Gq_a_GTP_koff:33.32,s-1 -RGS4_Gq_a_GTP_decay:8.33,s-1 -Gq_a_GTP_decay:0.01,s-1 -Gq_a_GTP_PLCb_kon:2.52,uM-1*s-1 -Gq_a_GTP_PLCb_off:1.00,s-1 -Gq_a_GTP_PLCb_Ca_kon:30.0,uM-1*s-1 -Gq_a_GTP_PLCb_Ca_koff:1.00,s-1 -Gq_a_GTP_PLCb_Ca_decay:0.013,s-1 -PLCb_Ca_kon:3.00,uM-1*s-1 -PLCb_Ca_koff:1.00,s-1 -PLCb_Ca_Gq_a_GTP_kon:25.2,uM-1*s-1 -PLCb_Ca_Gq_a_GTP_koff:1.00,s-1 -DAG_decay:0.15,s-1 - +time_in,0,s +time_out,0,s +Gq_a_GDP_init,0.0027739,uM +Gq_a_GDP_init,6.4172E-4,uM +Gq_bg_init,0.0037173,uM +RGS4_init,0.019994,uM +RGS4_Gq_a_GTP_init,6.4168E-6,uM +Ca_init,0.1,uM +PLCb_init,0.090022,uM +PLCb_Gq_a_GTP_init,1.4492E-4,uM +PLCb_Ca_init,0.0093825,uM +PLCb_Ca_Gq_a_GTP_init,1.5038E-4,uM +PIP2_init,2.6578,uM +IP3_init,0.21952,uM +DAG_init,0.055555,uM +R_Gq_trimer_init,0,uM +R_L_Gq_trimer_init,0,uM +Gq_trimer_init,0.61869,uM +RL_kon,1.00,uM-1*s-1 +RL_koff,0.0046,s-1 +Gqa_Gqbg_kon,6.0,uM-1*s-1 +Gqa_Gqbg_koff,0.0001,s-1 +RL_Gq_decay,0.04,s-1 +RGS4_Gq_a_GTP_kon,20.83,uM-1*s-1 +RGS4_Gq_a_GTP_koff,33.32,s-1 +RGS4_Gq_a_GTP_decay,8.33,s-1 +Gq_a_GTP_decay,0.01,s-1 +Gq_a_GTP_PLCb_kon,2.52,uM-1*s-1 +Gq_a_GTP_PLCb_off,1.00,s-1 +Gq_a_GTP_PLCb_Ca_kon,30.0,uM-1*s-1 +Gq_a_GTP_PLCb_Ca_koff,1.00,s-1 +Gq_a_GTP_PLCb_Ca_decay,0.013,s-1 +PLCb_Ca_kon,3.00,uM-1*s-1 +PLCb_Ca_koff,1.00,s-1 +PLCb_Ca_Gq_a_GTP_kon,25.2,uM-1*s-1 +PLCb_Ca_Gq_a_GTP_koff,1.00,s-1 +DAG_decay,0.15,s-1 +PIP2_Gq_a_GTP_PLCb_Ca_k,(48.0 * [PIP2])/(5.00 + [PIP2])),DO NOT CHANGE +PIP2_PLCb_Ca_k,(10.0 * [PIP2])/(40.13 + [PIP2])),DO NOT CHANGE +IP3_deg_k,(0.14*([IP3] - [IP3_init]))/[IP3]),DO NOT CHANGE diff --git a/SI/Gq_reactions.csv b/SI/Gq_reactions.csv index 0f6d4a7e79fd62d2e2cfb2141918864d00ab922c..3a0bfcdb01b5fe8699f2b6d77bf262f26c1a8fb5 100644 --- a/SI/Gq_reactions.csv +++ b/SI/Gq_reactions.csv @@ -1,2 +1,19 @@ -Reaction number,Reaction,Forward parameters names,Reverse parameter names,Forward default (1/(nM*s)),Reverse default (1/s) +Reaction number,Reaction,Forward parameters names,Reverse parameter names,Forward default (1/(uM*s)),Reverse default (1/s) +1,R + L <-> RL,RL_kon,RL_koff +2,RL + Gq_a(GDP)*Gq_bg <-> R*Gq_a(GDP)*Gq_bg,R_L_Gq_trimer_kf,R_L_Gq_trimer_kr +3,Gq_a(GDP) + Gq_bg <-> Gq_a(GDP)*Gq_bg,Gq_trimerization_k,Gq_trimer_split_k +4,R*Gq_a(GDP)*Gq_bg -> R + Gq_a(GTP) + Gq_bg,,R_L_Gq_trimer_split_k +5,RGS4 + Gq_a(GTP) <-> RGS4*Gq_a(GTP),RGS4_Gq_a_GTP_kf,RGS4_Gq_a_GTP_kr +6,RGS4*Gq_a(GTP) -> RGS4 + Gq_a(GDP),,RGS4_Gq_a_GTP_diss_k +7,Gq_a(GTP) -> Gq_a(GDP),,Gq_a_GTP_decay_k +8,Gq_a(GTP) + PLCb <-> Gq_a(GTP)*PLCb,Gq_a_GTP_PLCb_kf,Gq_a_GTP_PLCb_kr +9,Gq_a(GTP)*PLCb + Ca <-> Gq_a(GTP)*PLCb*Ca,Gq_a_GTP_PLCb_Ca_kf,Gq_a_GTP_PLCb_Ca_kr +10,Gq_a(GTP)*PLCb*Ca -> Gq_a(GDP) + PLCb*Ca,,Gq_a_GTP_PLCb_Ca_decay_k +11,PLCb + Ca <-> PLCb*Ca, PLCb_Ca_kf,PLCb_Ca_kr +12,PLCb*Ca + Gq_a(GTP) <-> Gq_a(GTP)*PLCb*Ca,PLCb_Ca_Gq_a_GTP_kf,PLCb_Ca_Gq_a_GTP_kr +13,PLCb*Ca -> IP3 + DAG + PLCb*Ca,,PIP2_PLCb_Ca_k +14,Gq_a(GTP)*PLCb*Ca -> IP3 + DAG + Gq_a(GTP)*PLCb*Ca,,PIP2_Gq_a_GTP_PLCb_Ca_k +15,IP3 -> None,,IP3_deg_k +16,DAG -> None,,DAG_deg_k + \ No newline at end of file diff --git a/SI/OXTR_pathway_parameters.csv b/SI/OXTR_pathway_parameters.csv new file mode 100644 index 0000000000000000000000000000000000000000..bf0ebc8c67e80517b8fc32814c3753d4449aa55d --- /dev/null +++ b/SI/OXTR_pathway_parameters.csv @@ -0,0 +1,64 @@ +Parameter,Value,Unit +time_in,50,s +time_out,51,s +L_init,0.1,uM +R_init,1.4107*0.73,uM +PIP2_init,2.6578,uM +Gq_a_GDP_init,0.0027739,uM +Gq_a_GTP_init,6.4172E-4,uM +Gq_bg_init,0.0037173,uM +RGS4_init,0.019994,uM +RGS4_Gq_a_GTP_init,6.4168E-6,uM +Ca_init,0.1,uM +CaER_init,1,uM +PLCb_init,0.090022,uM +PLCb_Gq_a_GTP_init,1.4492E-4,uM +PLCb_Ca_init,0.0093825,uM +PLCb_Ca_Gq_a_GTP_init,1.5038E-4,uM +IP3_init,0.21952,uM +DAG_init,0.055555,uM +IP3R_init,0.119,uM +R_Gq_trimer_init,1.4107*0.27,uM +R_L_Gq_trimer_init,0,uM +Gq_trimer_init,0.61869,uM +R_L_kf,1.00,uM-1*s-1 +R_L_kr,2.50,s-1 +R_Gq_trimer_kf,1.00,uM-1*s-1 +R_Gq_trimer_kr,1.67,s-1 +R_L_Gq_trimer_kf,1.0,uM-1*s-1 +R_L_Gq_trimer_kr,0.0046,s-1 +Gq_trimerization_k,6.0,uM-1*s-1 +Gq_trimer_split_k,0.0001,s-1 +R_L_Gq_trimer_split_k,0.04,s-1 +RGS4_Gq_a_GTP_kf,20.83,uM-1*s-1 +RGS4_Gq_a_GTP_kr,33.32,s-1 +RGS4_Gq_a_GTP_diss_k,8.33,s-1 +Gq_a_GTP_decay_k,0.01,s-1 +Gq_a_GTP_PLCb_kf,2.52,uM-1*s-1 +Gq_a_GTP_PLCb_kr,1.00,s-1 +Gq_a_GTP_PLCb_Ca_kf,30.0,uM-1*s-1 +Gq_a_GTP_PLCb_Ca_kr,1.00,s-1 +Gq_a_GTP_PLCb_Ca_decay_k,0.013,s-1 +PLCb_Ca_kf,3.00,uM-1*s-1 +PLCb_Ca_kr,1.00,s-1 +PLCb_Ca_Gq_a_GTP_kf,25.2,uM-1*s-1 +PLCb_Ca_Gq_a_GTP_kr,1.00,s-1 +DAG_deg_k,0.15,s-1 +IP3R_IP3_kf,50,uM-1*s-1 +IPR3_IP3_kr,6.5,s-1 +IP3R_Ca_kf,20.0,uM-1*s-1 +IPR3_Ca_kr,0.0806,s-1 +IP3R_IP3_Ca_kf,1.0,uM-1*s-1 +IPR3_IP3_Ca_kr,0.5,s-1 +IP3R_Ca_IP3_kf,20.0,uM-1*s-1 +IPR3_Ca_IP3_kr,14.5,s-1 +v1,800, +v8,0.15, +v4,0.5, +k4,0.09, +c2,0.185, +PIP2_PLCb_Ca_k,(10.0*[PIP2])/(40.13+[PIP2])),DONOTCHANGE +PIP2_Gq_a_GTP_PLCb_Ca_k,(48.0*[PIP2])/(5.00+[PIP2])),DONOTCHANGE +IP3_deg_k,(0.14*([IP3]-[IP3_init]))/[IP3]),DONOTCHANGE +CaER_release_k,(c2*(v1*(([IP3R_IP3]/[IP3_init])**4)+v8)*([CaER]-[Ca]))),DONOTCHANGE +Ca_inwards_k,(v4*([Ca]**2)/(([Ca]**2)+(k4**2)))/[Ca]),DONOTCHANGE \ No newline at end of file diff --git a/SI/OXTR_pathway_reactions.csv b/SI/OXTR_pathway_reactions.csv new file mode 100644 index 0000000000000000000000000000000000000000..9b09b8353bfbc6f53912d98414686ed96200057e --- /dev/null +++ b/SI/OXTR_pathway_reactions.csv @@ -0,0 +1,24 @@ +Reaction number,Reaction,Forward parameters names,Reverse parameter names,Forward default (1/(uM*s)),Reverse default (1/s) +1,R + L <-> RL,R_L_kf,R_L_kr +2,R + Gq <-> R*Gq,R_Gq_trimer_kf,R_Gq_trimer_kr +3,RL + Gq <-> RLGq,R_L_Gq_trimer_kf,R_L_Gq_trimer_kr +4,Gq_a + Gq_bg <-> Gq,Gq_trimerization_k,Gq_trimer_split_k +5,RGq -> R + Gq_a + Gq_bg,,R_L_Gq_trimer_split_k +6,RGS4 + Gq_a <-> RGS4*Gq_a,RGS4_Gq_a_GTP_kf,RGS4_Gq_a_GTP_kr +7,RGS4*Gq_a -> RGS4 + Gq_a,,RGS4_Gq_a_GTP_diss_k +8,Gq_a(GTP) -> Gq_a(GDP),,Gq_a_GTP_decay_k +9,Gq_a + PLCb <-> Gq_a*PLCb,Gq_a_GTP_PLCb_kf,Gq_a_GTP_PLCb_kr +10,Gq_a*PLCb + Ca <-> Gq_a*PLCb*Ca,Gq_a_GTP_PLCb_Ca_kf,Gq_a_GTP_PLCb_Ca_kr +11,Gq_a(GTP)*PLCb*Ca -> Gq_a(GDP) + PLCb*Ca,,Gq_a_GTP_PLCb_Ca_decay_k +12,PLCb + Ca <-> PLCb*Ca,PLCb_Ca_kf,PLCb_Ca_kr +13,PLCb*Ca + Gq_a(GTP) <-> Gq_a(GTP)*PLCb*Ca,PLCb_Ca_Gq_a_GTP_kf,PLCb_Ca_Gq_a_GTP_kr +14,PLCb*Ca -> IP3 + DAG + PLCb*Ca,,PIP2_PLCb_Ca_k +15,Gq_a(GTP)*PLCb*Ca -> IP3 + DAG + Gq_a(GTP)*PLCb*Ca,,PIP2_Gq_a_GTP_PLCb_Ca_k +16,IP3 -> None,,IP3_deg_k +17,DAG -> None,,DAG_deg_k +18,IP3R + IP3 <-> IP3R*IP3,IP3R_IP3_kf,IPR3_IP3_kr +19,IP3R + Ca <-> IP3R*Ca,IP3R_Ca_kf,IPR3_Ca_kr +20,IP3R*IP3 + Ca <-> IP3R*IP3*Ca,IP3R_IP3_Ca_kf,IPR3_IP3_Ca_kr +21,IP3R*Ca + IP3 <-> IP3R*IP3*Ca,IP3R_Ca_IP3_kf,IPR3_Ca_IP3_kr +22,None -> Ca,,CaER_release_k +23,Ca -> None,,Ca_inwards_k