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Merge branch 'ae-tafur-atp_complex_curation' into develop
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edkerk committed Sep 5, 2022
2 parents dcf1cae + e5f02ac commit 454f3bf
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -33,7 +33,7 @@ This repository contains the current consensus genome-scale metabolic model of _

| Taxonomy | Latest update | Version | Reactions | Metabolites | Genes |
|:-------|:--------------|:------|:------|:----------|:-----|
| _Saccharomyces cerevisiae_ | 15-Jun-2022 | develop | 4063 | 2744 | 1163 |
| _Saccharomyces cerevisiae_ | 05-Sep-2022 | develop | 4063 | 2744 | 1160 |

# Installation & usage

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9 changes: 5 additions & 4 deletions code/modelCuration/TEMPLATEcuration.m
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Expand Up @@ -18,6 +18,7 @@
cd ..
model = getEarlierModelVersion('$VERSION');
model.id='yeastGEM_develop';
dataDir=fullfile(pwd(),'..','data','modelCuration','v8.6.1'); %Modify to the correct version
cd modelCuration

%% Brief description of curation to be performed (PR #xxx) [include correct PR or Issue number]
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[new.accuracy,new.tp,new.tn,new.fn,new.fp] = essentialGenes(model);
fprintf('Genes in model: %d\n',numel(model.genes));
fprintf('Gene essentiality accuracy: %.4f\n', new.accuracy);
fprintf('Gene essentiality TP: %d\n', numel(new.tp));
fprintf('Gene essentiality TN: %d\n', numel(new.tn));
fprintf('Gene essentiality FP: %d\n', numel(new.fp));
fprintf('Gene essentiality FN: %d\n', numel(new.fn));
fprintf('True non-essential genes: %d\n', numel(new.tp));
fprintf('True essential genes: %d\n', numel(new.tn));
fprintf('False non-essential genes: %d\n', numel(new.fp));
fprintf('False essential genes: %d\n', numel(new.fn));
fprintf('\nRun growth analysis\n')
R2=growth(model);
fprintf('R2 of growth prediction: %.4f\n', R2);
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42 changes: 42 additions & 0 deletions code/modelCuration/v8_6_1.m
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@@ -0,0 +1,42 @@
% This scripts applies curations to be applied on yeast-GEM release 8.6.1.
% Indicate which Issue/PR are addressed. If multiple curations are performed
% before a new release is made, just add the required code to this script. If
% more extensive coding is required, you can write a separate (generic) function
% that can be kept in the /code/modelCuration folder. Otherwise, try to use
% existing functions whenever possible. In particular /code/curateMetsRxnsGenes
% can do many types of curation.

%% Load yeast-GEM 8.6.1 (requires local yeast-GEM git repository)
cd ..
model = getEarlierModelVersion('8.6.1');
model.id='yeastGEM_develop';
dataDir=fullfile(pwd(),'..','data','modelCuration','v8.6.1');
cd modelCuration

%% Correct ATP synthase mitochondrial complex gene associations (PR #323)
model = changeGrRules(model, 'r_0226', ['Q0080 and Q0085 and Q0130 and ' ...
'YBL099W and YBR039W and YDL004W and YDR298C and YDR377W and YJR121W ' ...
'and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W and ' ...
'YDR322C-A and YPR020W and YOL077W-A'],true);
model = deleteUnusedGenes(model);
checkModelStruct(model,true,false)

%% DO NOT CHANGE OR REMOVE THE CODE BELOW THIS LINE.
% Show some metrics:
cd ../modelTests
disp('Run gene essentiality analysis')
[new.accuracy,new.tp,new.tn,new.fn,new.fp] = essentialGenes(model);
fprintf('Genes in model: %d\n',numel(model.genes));
fprintf('Gene essentiality accuracy: %.4f\n', new.accuracy);
fprintf('True non-essential genes: %d\n', numel(new.tp));
fprintf('True essential genes: %d\n', numel(new.tn));
fprintf('False non-essential genes: %d\n', numel(new.fp));
fprintf('False essential genes: %d\n', numel(new.fn));
fprintf('\nRun growth analysis\n')
R2=growth(model);
fprintf('R2 of growth prediction: %.4f\n', R2);

% Save model:
cd ..
saveYeastModel(model)
cd modelCuration
4 changes: 2 additions & 2 deletions model/dependencies.txt
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@@ -1,4 +1,4 @@
MATLAB 9.10.0.1851785 (R2021a) Update 6
MATLAB 9.12.0.1956245 (R2022a) Update 2
libSBML 5.19.0
RAVEN_toolbox commit cef4a35
RAVEN_toolbox commit 20950d8
COBRA_toolbox unknown
2 changes: 1 addition & 1 deletion model/yeast-GEM.txt
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Expand Up @@ -201,7 +201,7 @@ r_0222 ADP[c] + ATP[c] + H+[c] => P(1),P(4)-bis(5'-adenosyl) tetraphosphate[c] +
r_0223 ADP[c] + GTP[c] + H+[c] => P1-(5'-adenosyl),P4-(5'-guanosyl) tetraphosphate[c] + phosphate[c] YCL050C 0.00 1000.00 0.00
r_0224 GDP[c] + GTP[c] + H+[c] => P(1),P(4)-bis(5'-guanosyl) tetraphosphate[c] + phosphate[c] YCL050C 0.00 1000.00 0.00
r_0225 ATP[c] + PRPP[c] => 5-phosphoribosyl-ATP[c] + diphosphate[c] YER055C 0.00 1000.00 0.00
r_0226 ADP[m] + 3 H+[c] + phosphate[m] => ATP[m] + 2 H+[m] + H2O[m] (Q0080 and Q0085 and Q0130 and YBL099W and YBR039W and YDL004W and YDR298C and YDR322C-A and YDR377W and YJR121W and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W) or (Q0080 and Q0085 and Q0130 and YBL099W and YBR039W and YDL004W and YDR298C and YDR377W and YJR121W and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W and YPR020W) or (Q0080 and Q0085 and Q0130 and YBL099W and YBR039W and YDL004W and YDR298C and YDR322C-A and YDR377W and YJR121W and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W and YJL180C and YLR393W and YNL315C and YOL077W-A and YCL005W-A) 0.00 1000.00 0.00
r_0226 ADP[m] + 3 H+[c] + phosphate[m] => ATP[m] + 2 H+[m] + H2O[m] Q0080 and Q0085 and Q0130 and YBL099W and YBR039W and YDL004W and YDR298C and YDR377W and YJR121W and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W and YDR322C-A and YPR020W and YOL077W-A 0.00 1000.00 0.00
r_0227 ATP[c] + H2O[c] => ADP[c] + H+[e] + phosphate[c] (YCR024C-A and YEL017C-A and YGL008C) or (YCR024C-A and YEL017C-A and YPL036W) or YER005W 0.00 1000.00 0.00
r_0228 GDP-alpha-D-mannose[c] + N,N'-diacetylchitobiosyldiphosphodolichol[c] => beta-D-mannosyldiacetylchitobiosyldiphosphodolichol[c] + GDP[c] + H+[c] YBR110W 0.00 1000.00 0.00
r_0229 dethiobiotin[c] + polysulphur[c] <=> biotin[c] + 2 H+[c] YGR286C -1000.00 1000.00 0.00
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86 changes: 25 additions & 61 deletions model/yeast-GEM.xml
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Expand Up @@ -23,6 +23,12 @@
</rdf:li>
</rdf:Bag>
</dcterms:creator>
<dcterms:created rdf:parseType="Resource">
<dcterms:W3CDTF>2022-09-05T17:01:46Z</dcterms:W3CDTF>
</dcterms:created>
<dcterms:modified rdf:parseType="Resource">
<dcterms:W3CDTF>2022-09-05T17:01:46Z</dcterms:W3CDTF>
</dcterms:modified>
<bqbiol:is>
<rdf:Bag>
<rdf:li rdf:resource="https://identifiers.org/taxonomy/559292"/>
Expand Down Expand Up @@ -48323,64 +48329,25 @@
<speciesReference species="M_s_0807" stoichiometry="1" constant="true"/>
</listOfProducts>
<fbc:geneProductAssociation>
<fbc:or>
<fbc:and>
<fbc:geneProductRef fbc:geneProduct="Q0080"/>
<fbc:geneProductRef fbc:geneProduct="Q0085"/>
<fbc:geneProductRef fbc:geneProduct="Q0130"/>
<fbc:geneProductRef fbc:geneProduct="YBL099W"/>
<fbc:geneProductRef fbc:geneProduct="YBR039W"/>
<fbc:geneProductRef fbc:geneProduct="YDL004W"/>
<fbc:geneProductRef fbc:geneProduct="YDR298C"/>
<fbc:geneProductRef fbc:geneProduct="YDR322C__45__A"/>
<fbc:geneProductRef fbc:geneProduct="YDR377W"/>
<fbc:geneProductRef fbc:geneProduct="YJR121W"/>
<fbc:geneProductRef fbc:geneProduct="YKL016C"/>
<fbc:geneProductRef fbc:geneProduct="YLR295C"/>
<fbc:geneProductRef fbc:geneProduct="YML081C__45__A"/>
<fbc:geneProductRef fbc:geneProduct="YPL078C"/>
<fbc:geneProductRef fbc:geneProduct="YPL271W"/>
</fbc:and>
<fbc:and>
<fbc:geneProductRef fbc:geneProduct="Q0080"/>
<fbc:geneProductRef fbc:geneProduct="Q0085"/>
<fbc:geneProductRef fbc:geneProduct="Q0130"/>
<fbc:geneProductRef fbc:geneProduct="YBL099W"/>
<fbc:geneProductRef fbc:geneProduct="YBR039W"/>
<fbc:geneProductRef fbc:geneProduct="YDL004W"/>
<fbc:geneProductRef fbc:geneProduct="YDR298C"/>
<fbc:geneProductRef fbc:geneProduct="YDR377W"/>
<fbc:geneProductRef fbc:geneProduct="YJR121W"/>
<fbc:geneProductRef fbc:geneProduct="YKL016C"/>
<fbc:geneProductRef fbc:geneProduct="YLR295C"/>
<fbc:geneProductRef fbc:geneProduct="YML081C__45__A"/>
<fbc:geneProductRef fbc:geneProduct="YPL078C"/>
<fbc:geneProductRef fbc:geneProduct="YPL271W"/>
<fbc:geneProductRef fbc:geneProduct="YPR020W"/>
</fbc:and>
<fbc:and>
<fbc:geneProductRef fbc:geneProduct="Q0080"/>
<fbc:geneProductRef fbc:geneProduct="Q0085"/>
<fbc:geneProductRef fbc:geneProduct="Q0130"/>
<fbc:geneProductRef fbc:geneProduct="YBL099W"/>
<fbc:geneProductRef fbc:geneProduct="YBR039W"/>
<fbc:geneProductRef fbc:geneProduct="YDL004W"/>
<fbc:geneProductRef fbc:geneProduct="YDR298C"/>
<fbc:geneProductRef fbc:geneProduct="YDR322C__45__A"/>
<fbc:geneProductRef fbc:geneProduct="YDR377W"/>
<fbc:geneProductRef fbc:geneProduct="YJR121W"/>
<fbc:geneProductRef fbc:geneProduct="YKL016C"/>
<fbc:geneProductRef fbc:geneProduct="YLR295C"/>
<fbc:geneProductRef fbc:geneProduct="YML081C__45__A"/>
<fbc:geneProductRef fbc:geneProduct="YPL078C"/>
<fbc:geneProductRef fbc:geneProduct="YPL271W"/>
<fbc:geneProductRef fbc:geneProduct="YJL180C"/>
<fbc:geneProductRef fbc:geneProduct="YLR393W"/>
<fbc:geneProductRef fbc:geneProduct="YNL315C"/>
<fbc:geneProductRef fbc:geneProduct="YOL077W__45__A"/>
<fbc:geneProductRef fbc:geneProduct="YCL005W__45__A"/>
</fbc:and>
</fbc:or>
<fbc:and>
<fbc:geneProductRef fbc:geneProduct="Q0080"/>
<fbc:geneProductRef fbc:geneProduct="Q0085"/>
<fbc:geneProductRef fbc:geneProduct="Q0130"/>
<fbc:geneProductRef fbc:geneProduct="YBL099W"/>
<fbc:geneProductRef fbc:geneProduct="YBR039W"/>
<fbc:geneProductRef fbc:geneProduct="YDL004W"/>
<fbc:geneProductRef fbc:geneProduct="YDR298C"/>
<fbc:geneProductRef fbc:geneProduct="YDR377W"/>
<fbc:geneProductRef fbc:geneProduct="YJR121W"/>
<fbc:geneProductRef fbc:geneProduct="YKL016C"/>
<fbc:geneProductRef fbc:geneProduct="YLR295C"/>
<fbc:geneProductRef fbc:geneProduct="YML081C__45__A"/>
<fbc:geneProductRef fbc:geneProduct="YPL078C"/>
<fbc:geneProductRef fbc:geneProduct="YPL271W"/>
<fbc:geneProductRef fbc:geneProduct="YDR322C__45__A"/>
<fbc:geneProductRef fbc:geneProduct="YPR020W"/>
<fbc:geneProductRef fbc:geneProduct="YOL077W__45__A"/>
</fbc:and>
</fbc:geneProductAssociation>
</reaction>
<reaction metaid="R_r_0227" sboTerm="SBO:0000176" id="R_r_0227" name="ATPase, cytosolic" reversible="false" fast="false" fbc:lowerFluxBound="FB3N0" fbc:upperFluxBound="FB5N1000">
Expand Down Expand Up @@ -166683,7 +166650,6 @@
<fbc:geneProduct metaid="YJL166W" sboTerm="SBO:0000243" fbc:id="YJL166W" fbc:label="QCR8"/>
<fbc:geneProduct metaid="YJL167W" sboTerm="SBO:0000243" fbc:id="YJL167W" fbc:label="ERG20"/>
<fbc:geneProduct metaid="YJL168C" sboTerm="SBO:0000243" fbc:id="YJL168C" fbc:label="SET2"/>
<fbc:geneProduct metaid="YJL180C" sboTerm="SBO:0000243" fbc:id="YJL180C" fbc:label="ATP12"/>
<fbc:geneProduct metaid="YJL196C" sboTerm="SBO:0000243" fbc:id="YJL196C" fbc:label="ELO1"/>
<fbc:geneProduct metaid="YJL198W" sboTerm="SBO:0000243" fbc:id="YJL198W" fbc:label="PHO90"/>
<fbc:geneProduct metaid="YJL200C" sboTerm="SBO:0000243" fbc:id="YJL200C" fbc:label="ACO2"/>
Expand Down Expand Up @@ -166933,7 +166899,6 @@
<fbc:geneProduct metaid="YLR377C" sboTerm="SBO:0000243" fbc:id="YLR377C" fbc:label="FBP1"/>
<fbc:geneProduct metaid="YLR382C" sboTerm="SBO:0000243" fbc:id="YLR382C" fbc:label="NAM2"/>
<fbc:geneProduct metaid="YLR386W" sboTerm="SBO:0000243" fbc:id="YLR386W" fbc:label="VAC14"/>
<fbc:geneProduct metaid="YLR393W" sboTerm="SBO:0000243" fbc:id="YLR393W" fbc:label="ATP10"/>
<fbc:geneProduct metaid="YLR395C" sboTerm="SBO:0000243" fbc:id="YLR395C" fbc:label="COX8"/>
<fbc:geneProduct metaid="YLR410W" sboTerm="SBO:0000243" fbc:id="YLR410W" fbc:label="VIP1"/>
<fbc:geneProduct metaid="YLR420W" sboTerm="SBO:0000243" fbc:id="YLR420W" fbc:label="URA4"/>
Expand Down Expand Up @@ -167080,7 +167045,6 @@
<fbc:geneProduct metaid="YNL277W" sboTerm="SBO:0000243" fbc:id="YNL277W" fbc:label="MET2"/>
<fbc:geneProduct metaid="YNL280C" sboTerm="SBO:0000243" fbc:id="YNL280C" fbc:label="ERG24"/>
<fbc:geneProduct metaid="YNL292W" sboTerm="SBO:0000243" fbc:id="YNL292W" fbc:label="PUS4"/>
<fbc:geneProduct metaid="YNL315C" sboTerm="SBO:0000243" fbc:id="YNL315C" fbc:label="ATP11"/>
<fbc:geneProduct metaid="YNL316C" sboTerm="SBO:0000243" fbc:id="YNL316C" fbc:label="PHA2"/>
<fbc:geneProduct metaid="YNL318C" sboTerm="SBO:0000243" fbc:id="YNL318C" fbc:label="HXT14"/>
<fbc:geneProduct metaid="YNL325C" sboTerm="SBO:0000243" fbc:id="YNL325C" fbc:label="FIG4"/>
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15 changes: 4 additions & 11 deletions model/yeast-GEM.yml
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
- metaData:
id: "yeastGEM_develop"
name: "The Consensus Genome-Scale Metabolic Model of Yeast"
date: "2022-06-15"
date: "2022-09-05"
givenName: "Eduard"
familyName: "Kerkhoven"
email: "[email protected]"
Expand Down Expand Up @@ -34954,7 +34954,7 @@
- s_1326: -1
- lower_bound: 0
- upper_bound: 1000
- gene_reaction_rule: "(Q0080 and Q0085 and Q0130 and YBL099W and YBR039W and YDL004W and YDR298C and YDR322C-A and YDR377W and YJR121W and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W) or (Q0080 and Q0085 and Q0130 and YBL099W and YBR039W and YDL004W and YDR298C and YDR377W and YJR121W and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W and YPR020W) or (Q0080 and Q0085 and Q0130 and YBL099W and YBR039W and YDL004W and YDR298C and YDR322C-A and YDR377W and YJR121W and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W and YJL180C and YLR393W and YNL315C and YOL077W-A and YCL005W-A)"
- gene_reaction_rule: "Q0080 and Q0085 and Q0130 and YBL099W and YBR039W and YDL004W and YDR298C and YDR377W and YJR121W and YKL016C and YLR295C and YML081C-A and YPL078C and YPL271W and YDR322C-A and YPR020W and YOL077W-A"
- eccodes: "3.6.3.14"
- subsystem:
- "Oxidative phosphorylation"
Expand Down Expand Up @@ -108261,6 +108261,7 @@
- name: "YBR241C"
- !!omap
- id: "YBR242W"
- name: "YBR242W"
- annotation: !!omap
- kegg.genes: "sce:YBR242W"
- ncbigene: "852544"
Expand Down Expand Up @@ -109827,9 +109828,6 @@
- !!omap
- id: "YJL168C"
- name: "SET2"
- !!omap
- id: "YJL180C"
- name: "ATP12"
- !!omap
- id: "YJL196C"
- name: "ELO1"
Expand Down Expand Up @@ -110451,9 +110449,6 @@
- !!omap
- id: "YLR386W"
- name: "VAC14"
- !!omap
- id: "YLR393W"
- name: "ATP10"
- !!omap
- id: "YLR395C"
- name: "COX8"
Expand Down Expand Up @@ -110850,9 +110845,6 @@
- !!omap
- id: "YNL292W"
- name: "PUS4"
- !!omap
- id: "YNL315C"
- name: "ATP11"
- !!omap
- id: "YNL316C"
- name: "PHA2"
Expand Down Expand Up @@ -111516,6 +111508,7 @@
- name: "MET16"
- !!omap
- id: "YPR170W-B"
- name: "YPR170W__45__B"
- annotation: !!omap
- kegg.genes: "sce:YPR170W-B"
- ncbigene: "5848745"
Expand Down

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