{"ymdb_id":"YMDB00749","created_at":"2011-05-29T18:49:38.000Z","updated_at":"2016-09-08T18:35:51.000Z","name":"(R)-4'-phosphopantothenic acid","cas":null,"state":"Solid","melting_point":null,"description":"D-4'-Phosphopantothenate is an intermediate in coenzyme A (CoA) biosynthesis pathway. Coenzyme A is a cofactor of ubiquitous occurrence in plants, bacteria, and animals. It is needed in a large number of enzymatic reactions central to intermediary metabolism, including the oxidation of fatty acids, carbohydrates, and amino acids. [Biocyc COA-PWY]","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":"15905","hmdb_id":"HMDB01016","kegg_id":"C03492","pubchem_id":"41635","cs_id":"37997","foodb_id":null,"wikipedia_link":null,"biocyc_id":"4-P-PANTOTHENATE","iupac":"3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanoic acid","traditional_iupac":"phosphopantothenic acid","logp":"-1.4789411379999997","pka":"4.470966071472556","alogps_solubility":"5.09e+00 g/l","alogps_logp":"-1.52","alogps_logs":"-1.77","acceptor_count":"7","donor_count":"5","rotatable_bond_count":"8","polar_surface_area":"153.39","refractivity":"62.384","polarizability":"26.263987567256386","formal_charge":"0","physiological_charge":"-3","pka_strongest_basic":"-3.8105850375874377","pka_strongest_acidic":"1.7927095950649008","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":["(r)-4-phosphopantothenate","(R)-4'-phosphopantothenate","(R)-N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine","4'-P-Pantothenate","4'-phosphopantothenate","D-4'-Phosphopantothenate","D-4'-Phosphopantothenic acid","N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine","phosphopantothenic acid"],"pathways":[{"name":"Pantothenate and CoA biosynthesis","kegg_map_id":"00770"},{"name":"beta-Alanine metabolism","kegg_map_id":"00410"}],"growth_conditions":[],"references":[{"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."},{"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."}],"proteins":[{"created_at":"2011-05-26T21:09:50.000Z","updated_at":"2011-05-26T21:09:50.000Z","name":"Pantothenate kinase","uniprot_id":"Q04430","uniprot_name":"PANK_YEAST","enzyme":true,"transporter":false,"gene_name":null,"num_residues":367,"molecular_weight":"40902.89844","theoretical_pi":"6.35","general_function":"Involved in pantothenate kinase activity","specific_function":"Plays a role in the physiological regulation of the intracellular CoA concentration","reactions":[{"id":1830,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2605,"direction":"\u003e","locations":"Cytoplasm. Nucleus","altext":"ATP + (R)-pantothenate = ADP + (R)-4'-phosphopantothenate.","export":false,"pw_reaction_id":null,"source":null},{"id":3766,"direction":null,"locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006289","source":"Smpdb"},{"id":3767,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006657","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Cytoplasm. Nucleus","genbank_gene_id":"U33057","genbank_protein_id":"927798","gene_card_id":null,"chromosome_location":null,"locus":"YDR531W","synonyms":["Pantothenic acid kinase"],"enzyme_classes":["2.7.1.33"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" transferase activity"},{"category":"Function","description":" pantothenate kinase activity"},{"category":"Function","description":" transferase activity, transferring phosphorus-containing groups"},{"category":"Function","description":" binding"},{"category":"Function","description":" nucleoside binding"},{"category":"Function","description":" purine nucleoside binding"},{"category":"Function","description":" adenyl nucleotide binding"},{"category":"Function","description":" adenyl ribonucleotide binding"},{"category":"Function","description":" ATP binding"},{"category":"Function","description":" kinase activity"},{"category":"Function","description":" catalytic activity"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" cellular metabolic process"},{"category":"Process","description":" cofactor metabolic process"},{"category":"Process","description":" coenzyme metabolic process"},{"category":"Process","description":" coenzyme biosynthetic process"},{"category":"Process","description":" coenzyme A biosynthetic process"}],"pfams":[{"name":"Fumble","identifier":"PF03630"}],"pathways":[{"name":"Pantothenate and CoA biosynthesis","kegg_map_id":"00770"},{"name":"beta-Alanine metabolism","kegg_map_id":"00410"}],"gene_sequence":"ATGCCGCGAATTACTCAAGAGATATCTTACAATTGCGATTATGGCGACAATACTTTCAACCTTGCTATTGATATAGGAGGCACTCTGGCTAAAGTAGTCTTCTCGCCTATACACAGTAACAGGCTGATGTTCTACACCATTGAAACAGAGAAAATTGACAAGTTCATGGAACTTCTGCATTCTATTATCAAAGAACATAACAATGGATGCTATAGAATGACTCATATAATTGCCACTGGTGGTGGCGCCTTCAAGTTTTATGATTTGTTGTATGAAAATTTTCCTCAAATAAAAGGTATATCGAGGTTCGAAGAAATGGAAGGCTTAATTCACGGTTTAGACTTTTTCATTCATGAGATTCCCGATGAAGTTTTCACTTACAACGATCAAGATGGCGAAAGGATAATACCCACCAGTTCCGGCACCATGGACTCAAAGGCTATCTACCCATACCTTCTAGTCAATATAGGGTCGGGTGTCTCAATATTAAAAGTCACCGAACCAAACAATTTTAGTAGAGTAGGCGGTTCTTCACTGGGAGGAGGAACTCTTTGGGGCCTATTATCACTAATTACTGGCGCTCAAACTTATGATCAGATGCTCGATTGGGCACAAGAGGGTGACAATTCTAGCGTTGATATGCTAGTTGGAGATATTTATGGAACAGACTATAATAAAATTGGTCTAAAGTCGTCAGCTATTGCAAGTTCATTTGGTAAAGTTTTCCAAAATAGAATGACATCTAACAAATCTTTGGAAAACAACGAAAATAAATTATATTCCTCACATGAGTCTATTGAGAAAAACAATGGACAAATGTTTAAGAATCCTGATATTTGTAAAAGTCTTCTATTCGCCATCTCCAACAATATTGGGCAAATAGCTTATTTGCAAGCTAAAATCAATAATATACAGAATATATACTTTGGCGGATCTTATACCAGAGGACATTTGACTACCATGAACACTTTGAGCTACGCTATTAATTTTTGGTCACAAGGATCAAAGCAAGCGTTTTTTCTCAAACATGAAGGCTATTTGGGTGCAATGGGTGCTTTCCTAAGCGCGTCTCGTCATTCATCTACTAAGAAAACAAGTACGTAG","protein_sequence":"MPRITQEISYNCDYGDNTFNLAIDIGGTLAKVVFSPIHSNRLMFYTIETEKIDKFMELLHSIIKEHNNGCYRMTHIIATGGGAFKFYDLLYENFPQIKGISRFEEMEGLIHGLDFFIHEIPDEVFTYNDQDGERIIPTSSGTMDSKAIYPYLLVNIGSGVSILKVTEPNNFSRVGGSSLGGGTLWGLLSLITGAQTYDQMLDWAQEGDNSSVDMLVGDIYGTDYNKIGLKSSAIASSFGKVFQNRMTSNKSLENNENKLYSSHESIEKNNGQMFKNPDICKSLLFAISNNIGQIAYLQAKINNIQNIYFGGSYTRGHLTTMNTLSYAINFWSQGSKQAFFLKHEGYLGAMGAFLSASRHSSTKKTST"}]}