{"ymdb_id":"YMDB16193","created_at":"2016-09-12T18:21:59.000Z","updated_at":"2016-10-17T22:34:42.000Z","name":"Acetyl adenylate","cas":null,"state":"Solid","melting_point":null,"description":null,"experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"(acetyloxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid","traditional_iupac":"5'-acetylphosphoadenosine","logp":"-4.659024191743382","pka":"12.457192389904808","alogps_solubility":"3.02e+00 g/l","alogps_logp":"-2.44","alogps_logs":"-2.11","acceptor_count":"10","donor_count":"4","rotatable_bond_count":"6","polar_surface_area":"192.13999999999996","refractivity":"83.21999999999998","polarizability":"33.78506478674841","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":"4.988471089896406","pka_strongest_acidic":"0.8364534526946747","bioavailability":"1","number_of_rings":"3","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":[],"pathways":[{"name":"Pyruvate metabolism","kegg_map_id":"00620"}],"growth_conditions":[],"references":[],"proteins":[{"created_at":"2011-05-24T21:50:30.000Z","updated_at":"2011-07-22T17:53:55.000Z","name":"Acetyl-coenzyme A synthetase 1","uniprot_id":"Q01574","uniprot_name":"ACS1_YEAST","enzyme":true,"transporter":false,"gene_name":"ACS1","num_residues":713,"molecular_weight":"79140.10156","theoretical_pi":"6.6","general_function":"Involved in acetate-CoA ligase activity","specific_function":"Catalyzes the production of acetyl-CoA. Provides the acetyl-CoA source for histone acetylation in the nucleus. \"Aerobic\" isozyme of acetyl-coenzyme A synthetase, which supports growth on nonfermentable carbon sources such as glycerol and ethanol. May be required for assimilation of ethanol and acetate","reactions":[{"id":1242,"direction":"\u003e","locations":"mitochondrion;cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2397,"direction":"\u003e","locations":"Cytoplasm. Nucleus.;Microsome (Potential). Cytoplasm. Mitochondrion. 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Provides the acetyl-CoA source for histone acetylation in the nucleus. \"Anaerobic\" isozyme of acetyl-coenzyme A synthetase, which is required for growth on fermentable carbon sources such as glucose. May be involved in the PDH (pyruvate dehydrogenase complex) bypass","reactions":[{"id":1242,"direction":"\u003e","locations":"mitochondrion;cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1243,"direction":"\u003c\u003e","locations":"nucleus","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2397,"direction":"\u003e","locations":"Cytoplasm. Nucleus.;Microsome (Potential). Cytoplasm. Mitochondrion. Nucleus","altext":"ATP + acetate + CoA = AMP + diphosphate + acetyl-CoA.","export":false,"pw_reaction_id":null,"source":null},{"id":14126,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006563","source":"Smpdb"},{"id":14127,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006564","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Cytoplasm. Nucleus.","genbank_gene_id":"S79456","genbank_protein_id":"1168014","gene_card_id":"ACS2","chromosome_location":"chromosome 12","locus":"YLR153C","synonyms":["Acetate--CoA ligase 2","Acyl-activating enzyme 2"],"enzyme_classes":["6.2.1.1"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" purine nucleoside binding"},{"category":"Function","description":" adenyl nucleotide binding"},{"category":"Function","description":" adenyl ribonucleotide binding"},{"category":"Function","description":" ligase activity, forming carbon-sulfur bonds"},{"category":"Function","description":" CoA-ligase activity"},{"category":"Function","description":" AMP binding"},{"category":"Function","description":" acetate-CoA ligase activity"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" ligase activity"},{"category":"Function","description":" binding"},{"category":"Function","description":" nucleoside binding"},{"category":"Process","description":" metabolic process"}],"pfams":[{"name":"AMP-binding","identifier":"PF00501"}],"pathways":[{"name":"Glycolysis / Gluconeogenesis","kegg_map_id":"00010"},{"name":"Pyruvate metabolism","kegg_map_id":"00620"},{"name":"Propanoate metabolism","kegg_map_id":"00640"},{"name":"Methane metabolism","kegg_map_id":"00680"}],"gene_sequence":"ATGACAATCAAGGAACATAAAGTAGTTTATGAAGCTCACAACGTAAAGGCTCTTAAGGCTCCTCAACATTTTTACAACAGCCAACCCGGCAAGGGTTACGTTACTGATATGCAACATTATCAAGAAATGTATCAACAATCTATCAATGAGCCAGAAAAATTCTTTGATAAGATGGCTAAGGAATACTTGCATTGGGATGCTCCATACACCAAAGTTCAATCTGGTTCATTGAACAATGGTGATGTTGCATGGTTTTTGAACGGTAAATTGAATGCATCATACAATTGTGTTGACAGACATGCCTTTGCTAATCCCGACAAGCCAGCTTTGATCTATGAAGCTGATGACGAATCCGACAACAAAATCATCACATTTGGTGAATTACTCAGAAAAGTTTCCCAAATCGCTGGTGTCTTAAAAAGCTGGGGCGTTAAGAAAGGTGACACAGTGGCTATCTATTTGCCAATGATTCCAGAAGCGGTCATTGCTATGTTGGCTGTGGCTCGTATTGGTGCTATTCACTCTGTTGTCTTTGCTGGGTTCTCCGCTGGTTCGTTGAAAGATCGTGTCGTTGACGCTAATTCTAAAGTGGTCATCACTTGTGATGAAGGTAAAAGAGGTGGTAAGACCATCAACACTAAAAAAATTGTTGACGAAGGTTTGAACGGAGTCGATTTGGTTTCCCGTATCTTGGTTTTCCAAAGAACTGGTACTGAAGGTATTCCAATGAAGGCCGGTAGAGATTACTGGTGGCATGAGGAGGCCGCTAAGCAGAGAACTTACCTACCTCCTGTTTCATGTGACGCTGAAGATCCTCTATTTTTATTATACACTTCCGGTTCCACTGGTTCTCCAAAGGGTGTCGTTCACACTACAGGTGGTTATTTATTAGGTGCCGCTTTAACAACTAGATACGTTTTTGATATTCACCCAGAAGATGTTCTCTTCACTGCCGGTGACGTCGGCTGGATCACGGGTCACACCTATGCTCTATATGGTCCATTAACCTTGGGTACCGCCTCAATAATTTTCGAATCCACTCCTGCCTACCCAGATTATGGTAGATATTGGAGAATTATCCAACGTCACAAGGCTACCCATTTCTATGTGGCTCCAACTGCTTTAAGATTAATCAAACGTGTAGGTGAAGCCGAAATTGCCAAATATGACACTTCCTCATTACGTGTCTTGGGTTCCGTCGGTGAACCAATCTCTCCAGACTTATGGGAATGGTATCATGAAAAAGTGGGTAACAAAAACTGTGTCATTTGTGACACTATGTGGCAAACAGAGTCTGGTTCTCATTTAATTGCTCCTTTGGCAGGTGCTGTCCCAACAAAACCTGGTTCTGCTACCGTGCCATTCTTTGGTATTAACGCTTGTATCATTGACCCTGTTACAGGTGTGGAATTAGAAGGTAATGATGTCGAAGGTGTCCTTGCCGTTAAATCACCATGGCCATCAATGGCTAGATCTGTTTGGAACCACCACGACCGTTACATGGATACTTACTTGAAACCTTATCCTGGTCACTATTTCACAGGTGATGGTGCTGGTAGAGATCATGATGGTTACTACTGGATCAGGGGTAGAGTTGACGACGTTGTAAATGTTTCCGGTCATAGATTATCCACATCAGAAATTGAAGCATCTATCTCAAATCACGAAAACGTCTCGGAAGCTGCTGTTGTCGGTATTCCAGATGAATTGACCGGTCAAACCGTCGTTGCATATGTTTCCCTAAAAGATGGTTATCTACAAAACAACGCTACTGAAGGTGATGCAGAACACATCACACCAGATAATTTACGTAGAGAATTGATCTTACAAGTTAGGGGTGAGATTGGTCCTTTCGCCTCACCAAAAACCATTATTCTAGTTAGAGATCTACCAAGAACAAGGTCAGGAAAGATTATGAGAAGAGTTCTAAGAAAGGTTGCTTCTAACGAAGCCGAACAGCTAGGTGACCTAACTACTTTGGCCAACCCAGAAGTTGTACCTGCCATCATTTCTGCTGTAGAGAACCAATTTTTCTCTCAAAAAAAGAAATAA","protein_sequence":"MTIKEHKVVYEAHNVKALKAPQHFYNSQPGKGYVTDMQHYQEMYQQSINEPEKFFDKMAKEYLHWDAPYTKVQSGSLNNGDVAWFLNGKLNASYNCVDRHAFANPDKPALIYEADDESDNKIITFGELLRKVSQIAGVLKSWGVKKGDTVAIYLPMIPEAVIAMLAVARIGAIHSVVFAGFSAGSLKDRVVDANSKVVITCDEGKRGGKTINTKKIVDEGLNGVDLVSRILVFQRTGTEGIPMKAGRDYWWHEEAAKQRTYLPPVSCDAEDPLFLLYTSGSTGSPKGVVHTTGGYLLGAALTTRYVFDIHPEDVLFTAGDVGWITGHTYALYGPLTLGTASIIFESTPAYPDYGRYWRIIQRHKATHFYVAPTALRLIKRVGEAEIAKYDTSSLRVLGSVGEPISPDLWEWYHEKVGNKNCVICDTMWQTESGSHLIAPLAGAVPTKPGSATVPFFGINACIIDPVTGVELEGNDVEGVLAVKSPWPSMARSVWNHHDRYMDTYLKPYPGHYFTGDGAGRDHDGYYWIRGRVDDVVNVSGHRLSTSEIEASISNHENVSEAAVVGIPDELTGQTVVAYVSLKDGYLQNNATEGDAEHITPDNLRRELILQVRGEIGPFASPKTIILVRDLPRTRSGKIMRRVLRKVASNEAEQLGDLTTLANPEVVPAIISAVENQFFSQKKK"}]}