{"ymdb_id":"YMDB00265","created_at":"2011-05-29T18:00:10.000Z","updated_at":"2016-09-08T18:35:15.000Z","name":"2-Amino-3-carboxymuconic acid semialdehyde","cas":"16597-58-3","state":"Solid","melting_point":"","description":"2-Amino-3-carboxymuconic acid semialdehyde is an intermediate metabolite of the tryptophan-niacin catabolic pathway.","experimental_water_solubility":"","experimental_logp_hydrophobicity":"","location":null,"synthesis_reference":null,"chebi_id":"19448","hmdb_id":"HMDB01330","kegg_id":"C04409","pubchem_id":"23","cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":"2-AMINO-3-CARBOXYMUCONATE_SEMIAL","iupac":"(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid","traditional_iupac":"(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid","logp":"-3.668506936230873","pka":"3.4453592131045285","alogps_solubility":"1.64e+00 g/l","alogps_logp":"-0.05","alogps_logs":"-2.05","acceptor_count":"6","donor_count":"3","rotatable_bond_count":"4","polar_surface_area":"117.69","refractivity":"43.624300000000005","polarizability":"15.748959169406088","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":"6.720078986530109","pka_strongest_acidic":"2.3791525915700023","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":["2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate","2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid","2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate","2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioic acid","2-amino-3-carboxymuconate semialdehyde","2-amino-3-carboxymuconate-6-semialdehyde","ACS","Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate","Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid"],"pathways":[{"name":"Tryptophan metabolism","kegg_map_id":"00380"},{"name":"NAD metabolism","kegg_map_id":null}],"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":"2011-05-27T05:33:48.000Z","updated_at":"2011-07-22T17:53:47.000Z","name":"3-hydroxyanthranilate 3,4-dioxygenase","uniprot_id":"P47096","uniprot_name":"3HAO_YEAST","enzyme":true,"transporter":false,"gene_name":"BNA1","num_residues":177,"molecular_weight":"20234.90039","theoretical_pi":"5.59","general_function":"Involved in 3-hydroxyanthranilate 3,4-dioxygenase activity","specific_function":"Catalyzes the oxidative ring opening of 3- hydroxyanthranilate to 2-amino-3-carboxymuconate semialdehyde, which spontaneously cyclizes to quinolinate","reactions":[{"id":1180,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2777,"direction":"\u003e","locations":"Cytoplasm. 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Nucleus","genbank_gene_id":"AY558309","genbank_protein_id":"45270508","gene_card_id":"BNA1","chromosome_location":"chromosome 10","locus":"YJR025C","synonyms":["3-hydroxyanthranilate oxygenase","3-HAO","3-hydroxyanthranilic acid dioxygenase","HAD","Biosynthesis of nicotinic acid protein 1"],"enzyme_classes":["1.13.11.6"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" oxidoreductase activity, acting on single donors with incorporation of molecular oxygen"},{"category":"Function","description":" oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen"},{"category":"Function","description":" 3-hydroxyanthranilate 3,4-dioxygenase activity"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" binding"},{"category":"Function","description":" ion binding"},{"category":"Function","description":" cation binding"},{"category":"Function","description":" metal ion binding"},{"category":"Function","description":" transition metal ion binding"},{"category":"Function","description":" iron ion binding"},{"category":"Function","description":" oxidoreductase activity"},{"category":"Process","description":" oxidation reduction"},{"category":"Process","description":" metabolic process"}],"pfams":[{"name":"3-HAO","identifier":"PF06052"}],"pathways":[{"name":"Tryptophan metabolism","kegg_map_id":"00380"},{"name":"NAD metabolism","kegg_map_id":null}],"gene_sequence":"ATGTTTAATACTACACCAATTAATATCGACAAATGGTTGAAGGAGAACGAAGGCCTTTTGAAACCACCGGTGAATAATTATTGCTTACATAAAGGGGGATTCACTGTGATGATTGTCGGTGGGCCTAATGAAAGAACCGGTTATCACATCAATCCAACTCCCGAATGGTTCTATCAAAAAAAAGGATCTATGCTTTTAAAGGTTGTGGATGAGACAGACGCTGAACCAAAGTTCATTGATATCATCATCAATGAAGGCGATTCATATTTATTGCCAGGAAATGTTCCTCACAGTCCTGTTCGGTTTGCTGATACTGTGGGTATTGTTGTGGAACAAGATAGGCCTGGGGGAGAAAACGATAAGATAAGGTGGTACTGTTCTCATTGTCGCCAAGTGGTCCACGAGAGTGAACTGCAAATGTTAGACTTAGGTACCCAAGTGAAAGAAGCCATTTTAGATTTTGAAAATGATGTCGAAAAGAGGACATGTTTCCATTGCAAGACGTTAAACTACGCACGCCCTCAATCTAATTAA","protein_sequence":"MFNTTPINIDKWLKENEGLLKPPVNNYCLHKGGFTVMIVGGPNERTGYHINPTPEWFYQKKGSMLLKVVDETDAEPKFIDIIINEGDSYLLPGNVPHSPVRFADTVGIVVEQDRPGGENDKIRWYCSHCRQVVHESELQMLDLGTQVKEAILDFENDVEKRTCFHCKTLNYARPQSN"}]}