{"ymdb_id":"YMDB16323","created_at":"2016-09-12T18:36:17.000Z","updated_at":"2016-10-17T22:34:44.000Z","name":"pyrithiamine","cas":null,"state":null,"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":"2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methyl-1,2-dihydropyridin-3-yl}ethan-1-ol","traditional_iupac":"2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methyl-2H-pyridin-3-yl}ethanol","logp":"0.6675529203333334","pka":null,"alogps_solubility":"2.62e+00 g/l","alogps_logp":"0.97","alogps_logs":"-2.00","acceptor_count":"5","donor_count":"2","rotatable_bond_count":"4","polar_surface_area":"75.27000000000001","refractivity":"79.3315","polarizability":"29.147902802764413","formal_charge":"0","physiological_charge":"1","pka_strongest_basic":"6.9551406636612425","pka_strongest_acidic":"15.928080510039916","bioavailability":"1","number_of_rings":"2","rule_of_five":"1","ghose_filter":"1","veber_rule":"0","mddr_like_rule":"0","synonyms":[],"pathways":[{"name":"Vitamin B1/Thiamine metabolism","kegg_map_id":null}],"growth_conditions":[],"references":[],"proteins":[{"created_at":"2011-05-26T21:07:14.000Z","updated_at":"2011-05-29T14:08:01.000Z","name":"Hydroxymethylpyrimidine/phosphomethylpyrimidine kinase THI20","uniprot_id":"Q08224","uniprot_name":"THI20_YEAST","enzyme":true,"transporter":false,"gene_name":"THI20","num_residues":551,"molecular_weight":"61268.89844","theoretical_pi":"6.08","general_function":"Involved in phosphomethylpyrimidine kinase activity","specific_function":"Catalyzes the phosphorylation of hydroxymethylpyrimidine phosphate (HMP-P) to HMP-PP, and also probaby that of HMP to HMP- P","reactions":[{"id":1650,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1877,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2601,"direction":"\u003e","locations":"","altext":"ATP + 4-amino-5-hydroxymethyl-2-methylpyrimidine = ADP + 4-amino-5-phosphonooxymethyl-2-methylpyrimidine.","export":false,"pw_reaction_id":null,"source":null},{"id":2602,"direction":"\u003e","locations":"","altext":"ATP + 4-amino-2-methyl-5-phosphomethylpyrimidine = ADP + 4-amino-2-methyl-5-diphosphomethylpyrimidine.","export":false,"pw_reaction_id":null,"source":null},{"id":2603,"direction":"\u003e","locations":null,"altext":"thiamine + H2O = 4-amino-5-hydroxymethyl-2-methylpyrimidine + 5-(2-hydroxyethyl)-4-methylthiazole.","export":false,"pw_reaction_id":null,"source":null},{"id":14435,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006949","source":"Smpdb"},{"id":14436,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006950","source":"Smpdb"},{"id":14437,"direction":null,"locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006951","source":"Smpdb"},{"id":14438,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006952","source":"Smpdb"},{"id":14439,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006955","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":null,"genbank_gene_id":"AY692780","genbank_protein_id":"51013011","gene_card_id":"THI20","chromosome_location":"chromosome 15","locus":"YOL055C","synonyms":["Hydroxymethylpyrimidine kinase","HMP 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biosynthetic process"}],"pfams":[{"name":"Phos_pyr_kin","identifier":"PF08543"},{"name":"TENA_THI-4","identifier":"PF03070"}],"pathways":[{"name":"Thiamine metabolism","kegg_map_id":"00730"},{"name":"Vitamin B1/Thiamine metabolism","kegg_map_id":null}],"gene_sequence":"ATGACCTATTCTACAGTTAGCATCAACACGCCTCCACCATATCTTACTTTAGCCTGCAACGAAAAGTTGCCAACAGTTTTATCCATTGCTGGAACAGATCCAAGTGGTGGAGCCGGTATCGAAGCTGATGTCAAAACTATCACAGCACACAGATGTTATGCCATGACATGTATCACTGCTTTAAATGCTCAAACTCCAGTTAAAGTCTACAGCATAAATAACACACCAAAAGAAGTGGTTTTCCAAACTTTGGAATCCAATTTAAAGGATATGAAATGTAATGTTATCAAAACCGGTATGCTTACCGCAGCTGCTATCGAAGTCTTGCACGAAAAACTGCTGCAACTCGGCGAAAATAGACCTAAGTTGGTTGTTGATCCAGTTCTTGTCGCTACTTCTGGTTCTTCTTTAGCTGGAAAGGATATAGTTAGTTTGATTACGGAGAAGGTTGCACCTTTTGCTGATATTTTGACTCCTAACATCCCAGAGTGTTACAAATTGTTAGGTGAGGAAAGAAAGGTTAACGGATTACAGGATATTTTCCAAATCGCAAAAGACCTTGCTAAAATAACCAAGTGTTCGAATATACTAGTGAAGGGTGGCCATATTCCATGGAATGATGAAAAGGAAAAGTACATTACCGACGTTCTTTTCTTGGGTGCTGAACAAAAATTCATTATCTTTAAAGGCAATTTCGTTAACACCACGCATACACATGGTACTGGGTGCACACTAGCTTCTGCCATTGCATCAAACTTGGCTCGTGGTTATTCTCTTCCTCAGTCTGTTTATGGTGGTATTGAATACGTCCAAAATGCCGTGGCAATTGGTTGTGATGTCACAAAAGAAACTGTCAAGGATAATGGACCAATTAATCATGTTTACGCCGTGGAAATTCCATTGGAGAAAATGCTCAGTGATGAATGTTTTACTGCATCAGATGTTATACCTAAAAAGCCGCTCAAAGGTGCTGCTGACAAAATCCCAGGCGGTAATTTCTATGAATACCTGATCAATCACCCTAAAGTTAAGCCACACTGGGATTCCTATATTAACCATGAGTTTGTTAAAAAGGTTGCGGACGGTACATTAGAACGTAAGAAGTTTCAGTTCTTTATTGAACAAGATTATGCATACTTGGTTGATTATGCTAGAGTTCATTGTATCGCGGGTAGTAAAGCTCCATGCCTAGAAGATATGGAAAAGGAGCTAGTCATTGTTGGAGGTGTTCGTACTGAAATGGGTCAACATGAAAAGAGATTAAAAGAAGTATTTGGTGTTAAAGATCCTGATTACTTTCAAAAGATTAAGAGAGGACCTGCATTAAGAGCTTACTCTCGTTACTTTAACGATGTTTCCAGAAGAGGTAACTGGCAAGAATTGGTTGCATCCCTTACTCCTTGTTTGATGGGTTATGGTGAAGCTTTAACTAAAATGAAGGGTAAAGTCACCGCACCTGAAGGGTCCGTTTACCACGAATGGTGTGAAACTTACGCATCTTCATGGTATCGTGAAGCCATGGATGAAGGTGAAAAACTTTTGAACCACATCTTAGAAACATACCCTCCAGAGCAACTTGACACTTTAGTAACAATCTACGCTGAAGTTTGTGAATTAGAAACAAATTTTTGGACCGCTGCGCTAGAATACGAGTAG","protein_sequence":"MTYSTVSINTPPPYLTLACNEKLPTVLSIAGTDPSGGAGIEADVKTITAHRCYAMTCITALNAQTPVKVYSINNTPKEVVFQTLESNLKDMKCNVIKTGMLTAAAIEVLHEKLLQLGENRPKLVVDPVLVATSGSSLAGKDIVSLITEKVAPFADILTPNIPECYKLLGEERKVNGLQDIFQIAKDLAKITKCSNILVKGGHIPWNDEKEKYITDVLFLGAEQKFIIFKGNFVNTTHTHGTGCTLASAIASNLARGYSLPQSVYGGIEYVQNAVAIGCDVTKETVKDNGPINHVYAVEIPLEKMLSDECFTASDVIPKKPLKSAADKIPGGNFYEYLINHPKVKPHWDSYINHEFVKKVADGTLERKKFQFFIEQDYAYLVDYARVHCIAGSKAPCLEDMEKELVIVGGVRTEMGQHEKRLKEVFGVKDPDYFQKIKRGPALRAYSRYFNDVSRRGNWQELVASLTPCLMGYGEALTKMKGKVTAPEGSVYHEWCETYASSWYREAMDEGEKLLNHILETYPPEQLDTLVTIYAEVCELETNFWTAALEYE"}]}