{"ymdb_id":"YMDB00122","created_at":"2011-05-29T15:59:02.000Z","updated_at":"2016-09-08T18:35:03.000Z","name":"(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid","cas":null,"state":null,"melting_point":null,"description":"(2E)-2-(Methoxycarbonylmethyl)but-2-enedioic acid is the 2-(methoxycarbonylmethyl) derivative of fumaric acid.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"Cytoplasm","synthesis_reference":null,"chebi_id":"15661","hmdb_id":null,"kegg_id":"C11515","pubchem_id":"5281932","cs_id":"25057185","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid","traditional_iupac":"(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid","logp":"-0.37514288599999995","pka":"4.287981772126951","alogps_solubility":"6.22e+00 g/l","alogps_logp":"-0.02","alogps_logs":"-1.48","acceptor_count":"5","donor_count":"2","rotatable_bond_count":"5","polar_surface_area":"100.9","refractivity":"39.9996","polarizability":"16.281429782713438","formal_charge":"0","physiological_charge":"-2","pka_strongest_basic":"-7.079866006552921","pka_strongest_acidic":"3.510544972618217","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":["(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid","(E)-2-(Methoxycarbonylmethyl)butenedioate"],"pathways":[],"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."},{"pubmed_id":21062828,"citation":"Scheer, M., Grote, A., Chang, A., Schomburg, I., Munaretto, C., Rother, M., Sohngen, C., Stelzer, M., Thiele, J., Schomburg, D. (2011). \"BRENDA, the enzyme information system in 2011.\" Nucleic Acids Res 39:D670-D676."}],"proteins":[{"created_at":"2011-05-27T02:13:35.000Z","updated_at":"2011-07-22T17:53:47.000Z","name":"Trans-aconitate 3-methyltransferase","uniprot_id":"P32643","uniprot_name":"TMT1_YEAST","enzyme":true,"transporter":false,"gene_name":"TMT1","num_residues":299,"molecular_weight":"34768.0","theoretical_pi":"6.18","general_function":"Involved in methyltransferase activity","specific_function":"Catalyzes the S-adenosylmethionine monomethyl esterification of trans-aconitate and 3-isopropylmalate at high affinity and of other molecules like cis-aconitate, isocitrate, and citrate at lower velocities and affinities. The function of trans-aconitate methylation appears to be in reducing the toxicity of this spontaneous breakdown product of cis-aconitate. The role of 3-isopropylmalate methylation is unclear but may represent a metabolic branch at 3-isopropylmalate, where some of the material is taken in the pathway leading to leucine and some is taken in a pathway to the 3-isopropylmalate methyl ester, a molecule that provides a signal to switch from vegetative to invasive growth in response to amino acid starvation","reactions":[{"id":1181,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2014,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2663,"direction":"\u003e","locations":"Cytoplasm","altext":"S-adenosyl-L-methionine + trans-aconitate = S-adenosyl-L-homocysteine + (E)-2-(methoxycarbonylmethyl)butenedioate.","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Cytoplasm","genbank_gene_id":"U18922","genbank_protein_id":"603416","gene_card_id":"TMT1","chromosome_location":"chromosome 5","locus":"YER175C","synonyms":[],"enzyme_classes":["2.1.1.145"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" transferase activity"},{"category":"Function","description":" transferase activity, transferring one-carbon groups"},{"category":"Function","description":" methyltransferase activity"},{"category":"Process","description":" metabolic process"}],"pfams":[{"name":"Methyltransf_11","identifier":"PF08241"}],"pathways":[],"gene_sequence":"ATGTCTACCTTTTCTGCTTCTGATTTCAACTCAGAAAGATATTCATCTTCAAGACCTTCTTATCCCTCCGATTTTTACAAGATGATTGATGAATACCACGACGGAGAAAGGAAATTACTCGTAGATGTTGGCTGTGGACCAGGTACTGCCACTTTACAAATGGCTCAGGAGTTAAAACCATTCGAACAAATTATCGGAAGCGATCTCTCCGCTACCATGATTAAGACTGCAGAAGTAATAAAGGAAGGAAGTCCTGATACATACAAAAACGTTTCATTTAAGATTTCTTCAAGTGATGATTTTAAATTCCTAGGCGCGGATTCAGTAGACAAACAGAAAATTGATATGATTACCGCAGTAGAATGTGCTCATTGGTTCGATTTCGAAAAATTTCAGCGATCTGCTTATGCCAATTTGAGAAAAGATGGTACTATCGCTATTTGGGGTTATGCGGACCCAATTTTCCCGGACTACCCTGAATTTGATGATCTGATGATTGAAGTTCCTTACGGGAAGCAAGGACTGGGACCCTATTGGGAACAACCGGGGAGATCTCGCCTTCGTAATATGCTGAAAGACTCTCACTTAGACCCAGAACTTTTCCATGATATACAAGTTTCATATTTTTGTGCAGAAGATGTGAGAGACAAAGTAAAACTCCACCAGCATACAAAGAAGCCATTGCTAATCAGAAAGCAGGTCACCCTAGTGGAGTTTGCAGATTATGTCAGAACCTGGAGCGCTTACCATCAGTGGAAGCAGGATCCAAAGAACAAAGATAAAGAAGATGTAGCAGATTGGTTTATTAAAGAGTCACTAAGGAGGAGGCCGGAACTTTCCACCAACACCAAAATTGAAGTTGTTTGGAATACTTTTTACAAACTTGGCAAAAGGGTCTGA","protein_sequence":"MSTFSASDFNSERYSSSRPSYPSDFYKMIDEYHDGERKLLVDVGCGPGTATLQMAQELKPFEQIIGSDLSATMIKTAEVIKEGSPDTYKNVSFKISSSDDFKFLGADSVDKQKIDMITAVECAHWFDFEKFQRSAYANLRKDGTIAIWGYADPIFPDYPEFDDLMIEVPYGKQGLGPYWEQPGRSRLRNMLKDSHLDPELFHDIQVSYFCAEDVRDKVKLHQHTKKPLLIRKQVTLVEFADYVRTWSAYHQWKQDPKNKDKEDVADWFIKESLRRRPELSTNTKIEVVWNTFYKLGKRV"}]}