{"ymdb_id":"YMDB00380","created_at":"2011-05-29T18:11:13.000Z","updated_at":"2016-09-08T18:35:25.000Z","name":"cis-2-Methylaconitate","cas":"6061-93-4","state":"Solid","melting_point":"","description":"cis-2-Methylaconitate is produced due to the dehydration of 2-methylcitrate in 2-methylcitric acid cycle.","experimental_water_solubility":"","experimental_logp_hydrophobicity":"","location":null,"synthesis_reference":"Tabuchi, Takeshi; Uchiyama, Hiroo.  Methylcitrate condensing and methylisocitrate cleaving enzymes.  Evidence for the pathway of oxidation of propionyl-CoA to pyruvate via C7-tricarboxylic acids.    Agricultural and Biological Chemistry  (1975),  39(10), ","chebi_id":"16717","hmdb_id":"HMDB06357","kegg_id":"C04225","pubchem_id":"3080625","cs_id":"2338376","foodb_id":null,"wikipedia_link":null,"biocyc_id":"CPD-1136","iupac":"(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid","traditional_iupac":"α-methylaconitate","logp":"-0.12548645266666678","pka":"3.8670232852737367","alogps_solubility":"3.16e+00 g/l","alogps_logp":"-0.33","alogps_logs":"-1.77","acceptor_count":"6","donor_count":"3","rotatable_bond_count":"4","polar_surface_area":"111.89999999999998","refractivity":"39.58760000000001","polarizability":"15.548107198906383","formal_charge":"0","physiological_charge":"-3","pka_strongest_basic":null,"pka_strongest_acidic":"2.2458676878407497","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":["(2Z)-but-2-ene-1,2,3-tricarboxylic acid","(Z)-2-Butene-1,2,3-tricarboxylic acid","(Z)-But-2-ene-1,2,3-tricarboxylate","Alpha-methyl-cis-aconitate","Alpha-methylaconitate","cis-2-Butene-1,2,3-tricarboxylic acid"],"pathways":[{"name":"Propanoate metabolism","kegg_map_id":"00640"}],"growth_conditions":[],"references":[{"pubmed_id":21051339,"citation":"UniProt Consortium (2011). \"Ongoing and future developments at the Universal Protein Resource.\" Nucleic Acids Res 39:D214-D219."}],"proteins":[{"created_at":"2011-05-27T07:00:12.000Z","updated_at":"2011-07-22T17:53:56.000Z","name":"Probable 2-methylcitrate dehydratase","uniprot_id":"Q12428","uniprot_name":"PRPD_YEAST","enzyme":true,"transporter":false,"gene_name":"PDH1","num_residues":516,"molecular_weight":"57683.10156","theoretical_pi":"9.51","general_function":"Involved in 2-methylcitrate dehydratase activity","specific_function":"Catalyzes the dehydration of 2-methylcitrate to 2- methyl-cis-aconitate","reactions":[{"id":1246,"direction":"\u003c\u003e","locations":"mitochondrion","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2797,"direction":"\u003e","locations":null,"altext":"(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate = (Z)-but-2-ene-1,2,3-tricarboxylate + H(2)O.","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":null,"genbank_gene_id":"U31900","genbank_protein_id":"939736","gene_card_id":"PDH1","chromosome_location":"chromosome 16","locus":"YPR002W","synonyms":[],"enzyme_classes":["4.2.1.79"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" 2 iron, 2 sulfur cluster binding"},{"category":"Function","description":" 2-methylcitrate dehydratase activity"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" lyase activity"},{"category":"Function","description":" binding"},{"category":"Function","description":" metal cluster binding"},{"category":"Function","description":" iron-sulfur cluster binding"},{"category":"Function","description":" carbon-oxygen lyase activity"},{"category":"Function","description":" hydro-lyase activity"},{"category":"Process","description":" monocarboxylic acid metabolic process"},{"category":"Process","description":" propionate metabolic process"},{"category":"Process","description":" propionate catabolic process"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" propionate catabolic process, 2-methylcitrate cycle"},{"category":"Process","description":" cellular metabolic process"},{"category":"Process","description":" organic acid metabolic process"},{"category":"Process","description":" oxoacid metabolic process"},{"category":"Process","description":" carboxylic acid metabolic process"}],"pfams":[{"name":"MmgE_PrpD","identifier":"PF03972"}],"pathways":[{"name":"Propanoate metabolism","kegg_map_id":"00640"}],"gene_sequence":"ATGTTTTTAGCCAAAAATCTAAAAAATAATAAAATCAAGGTATGCTTGCCTAAAAAGAAATTTGCTGCGCTGAGTACAGCGTCTATACAAACTAATGAAAGACCAAATCCAGATAAGGTTTTGAAGGACATCGCGAAATATGTCCATGAAACCCCATTAAAATCATCTTTGGCTCTAGATACAGCACGACTCTGTTTCCTTGATACTCTAGGCTGTGGCTTGGCGGCTTTGAAATTTAAGCAGGCTCAAAATATTATTAAACCAATTGTGCCAGGAACAATAGTTCCCAGTGGAACAAAAATATTGGGCACATCTTACGTTATGGATCCAGTGAAGGGAGCTTTTGCCATTGGTACTCTAATACGTTGGTTAGATTACAATGACTGCTGGTTAGCTGCCGAGTGGGGGCACCCATCAGATAACCTTGGGGGAATTTTAGCTGTCGCGGATCACTTGTCCAGATTAAACAAGGCTACCCACGGAAAGAATGGAAAACAGTTTCTTGTTAAAGACGTATTAGAGGCAATGATTAAAGCGCATGAAATCCAAGGTATTATAGCGCTCGAAAATTCTTTCAATAAAGTAGGTTTAGATCATGTGGTACTCGTGAAAGTAGCAACGGCTGGTGTTGTCTCGAAGATGCTGGGCCTGAGCCAGGAACAAACTATTGAAGCATTGTCACAAGCATTTGTAGACGGTCAATCACTGCGTACTTACCGTCATGCCCCAAATACTGGATCTAGAAAGTCGTGGGCGGCGGGAGATGCAGTTTCGAGGGCTGTAAACTTGGCTTATTTAGTCAAAAATGCTAATGTTGGCACGATACCTTCAGTATTAACAGCTAGAACCTGGGGATTTTATGACGTTTTATTTAAGGGTAAACCTTTTTCATTCCAACAAAGATCAAAATATGATTCCTACGTCATGGAAAACGTTCTGTTCAAGATATCATTTCCTGCCGAATTCCATGCGCAAACTGCTGTAGAAGCTGCTGTAAAAGCATATAGGATTCTTGCCAAACAAGGGAAAACTTTTAAAGATATTAAATCGATCAGAATTAGAACTCAAGAGGCGGCAATGAGGATTATAGATAAATCCGGTCCTCTGTATAATTATGCCGATAGGGATCATTGTATCCAGTACATGATCGCGGTTCCGCTGATTACTGGTAATCTCACAGCTACTGATTATTCGGATGAGGTCGCAAGAAATCCTGAGATCGATAACTTGAGATCGAAAATGTACTGTATCGAAGATACTCATCTCACTCAAAACTATCACGATCCTGATAAAAGGTCGATAGGAAACGCTCTTCTCATAGAGCTGAACGATGGGACGCAGTTGGATGAAATTTTTGTAGAGTACCCTGTTGGTCACAAATTTAGACGAGAGGAAGGAATACCATTACTAATGAATAAATTTCAAAGGCATCTGCGCGAACATTTTGTAGAGAGCCCTGATAAAGTCGACCTTATAATGAAGGTAAGTTCAAAAACAAACTTTTTGAATATGCAAATCGACAAATACATGGATTTGTTTACTGAGGGATGA","protein_sequence":"MFLAKNLKNNKIKVCLPKKKFAALSTASIQTNERPNPDKVLKDIAKYVHETPLKSSLALDTARLCFLDTLGCGLAALKFKQAQNIIKPIVPGTIVPSGTKILGTSYVMDPVKGAFAIGTLIRWLDYNDCWLAAEWGHPSDNLGGILAVADHLSRLNKATHGKNGKQFLVKDVLEAMIKAHEIQGIIALENSFNKVGLDHVVLVKVATAGVVSKMLGLSQEQTIEALSQAFVDGQSLRTYRHAPNTGSRKSWAAGDAVSRAVNLAYLVKNANVGTIPSVLTARTWGFYDVLFKGKPFSFQQRSKYDSYVMENVLFKISFPAEFHAQTAVEAAVKAYRILAKQGKTFKDIKSIRIRTQEAAMRIIDKSGPLYNYADRDHCIQYMIAVPLITGNLTATDYSDEVARNPEIDNLRSKMYCIEDTHLTQNYHDPDKRSIGNALLIELNDGTQLDEIFVEYPVGHKFRREEGIPLLMNKFQRHLREHFVESPDKVDLIMKVSSKTNFLNMQIDKYMDLFTEG"}]}