{"ymdb_id":"YMDB00479","created_at":"2011-05-29T18:22:11.000Z","updated_at":"2016-09-08T18:35:31.000Z","name":"2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate","cas":null,"state":null,"melting_point":null,"description":"2-Amino-3-(3-oxoprop-1-enyl)but-2-enedioate is an intermediate metabolite of the tryptophan-niacin catabolic pathway.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"cytoplasm","synthesis_reference":null,"chebi_id":"19448","hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":"22","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"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":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":18846089,"citation":"Herrgard, M. J., Swainston, N., Dobson, P., Dunn, W. B., Arga, K. Y., Arvas, M., Bluthgen, N., Borger, S., Costenoble, R., Heinemann, M., Hucka, M., Le Novere, N., Li, P., Liebermeister, W., Mo, M. L., Oliveira, A. P., Petranovic, D., Pettifer, S., Simeonidis, E., Smallbone, K., Spasic, I., Weichart, D., Brent, R., Broomhead, D. S., Westerhoff, H. V., Kirdar, B., Penttila, M., Klipp, E., Palsson, B. O., Sauer, U., Oliver, S. G., Mendes, P., Nielsen, J., Kell, D. B. (2008). \"A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology.\" Nat Biotechnol 26:1155-1160."},{"pubmed_id":9539135,"citation":"Kucharczyk, R., Zagulski, M., Rytka, J., Herbert, C. J. (1998). \"The yeast gene YJR025c encodes a 3-hydroxyanthranilic acid dioxygenase and is involved in nicotinic acid biosynthesis.\" FEBS Lett 424:127-130."}],"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. Nucleus","altext":"3-hydroxyanthranilate + O(2) = 2-amino-3-carboxymuconate semialdehyde.","export":false,"pw_reaction_id":null,"source":null},{"id":4184,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006485","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Cytoplasm. 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":" 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":"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":"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"}]}