{"ymdb_id":"YMDB16166","created_at":"2016-09-12T18:18:47.000Z","updated_at":"2016-10-17T22:34:42.000Z","name":"2-(a-Hydroxyethyl)thiamine diphosphate","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":"3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium","traditional_iupac":"2-Hydroxyethyl-ThPP","logp":"-6.934773039591691","pka":"3.197843720779322","alogps_solubility":"9.00e-02 g/l","alogps_logp":"-0.67","alogps_logs":"-3.75","acceptor_count":"9","donor_count":"5","rotatable_bond_count":"9","polar_surface_area":"189.2","refractivity":"116.57950000000004","polarizability":"42.310059752283976","formal_charge":"1","physiological_charge":"-1","pka_strongest_basic":"5.531124960768812","pka_strongest_acidic":"1.778305054463372","bioavailability":"1","number_of_rings":"2","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":[],"pathways":[{"name":"Pyruvate metabolism","kegg_map_id":"00620"}],"growth_conditions":[],"references":[],"proteins":[{"created_at":"2011-05-26T16:47:52.000Z","updated_at":"2011-05-27T15:01:00.000Z","name":"Glutathione reductase","uniprot_id":"P41921","uniprot_name":"GSHR_YEAST","enzyme":true,"transporter":false,"gene_name":"GLR1","num_residues":483,"molecular_weight":"53440.60156","theoretical_pi":"7.96","general_function":"Involved in oxidoreductase activity","specific_function":"Maintains high levels of reduced glutathione in the cytosol","reactions":[{"id":2445,"direction":"\u003e","locations":"Cytoplasm","altext":"2 glutathione + NADP(+) = glutathione disulfide + NADPH.","export":false,"pw_reaction_id":null,"source":null},{"id":3693,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R003279","source":"Smpdb"},{"id":3694,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006559","source":"Smpdb"},{"id":3695,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006560","source":"Smpdb"},{"id":3696,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006561","source":"Smpdb"},{"id":3699,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R003282","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Cytoplasm","genbank_gene_id":"U43281","genbank_protein_id":"1151235","gene_card_id":"GLR1","chromosome_location":"chromosome 16","locus":"YPL091W","synonyms":["GR","GRase"],"enzyme_classes":["1.8.1.7"],"go_classes":[{"category":"Component","description":" cell part"},{"category":"Component","description":" intracellular part"},{"category":"Component","description":" cytoplasm"},{"category":"Function","description":" FAD or FADH2 binding"},{"category":"Function","description":" oxidoreductase activity"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" NADP or NADPH binding"},{"category":"Function","description":" binding"},{"category":"Function","description":" oxidoreductase activity, acting on a sulfur group of donors"},{"category":"Function","description":" disulfide oxidoreductase activity"},{"category":"Function","description":" peptide disulfide oxidoreductase activity"},{"category":"Function","description":" nucleoside binding"},{"category":"Function","description":" glutathione disulfide oxidoreductase activity"},{"category":"Function","description":" purine nucleoside binding"},{"category":"Function","description":" glutathione-disulfide reductase activity"},{"category":"Function","description":" adenyl nucleotide binding"},{"category":"Function","description":" nucleotide binding"},{"category":"Process","description":" oxidation reduction"},{"category":"Process","description":" peptide metabolic process"},{"category":"Process","description":" glutathione metabolic process"},{"category":"Process","description":" cellular process"},{"category":"Process","description":" cellular homeostasis"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" cell redox homeostasis"},{"category":"Process","description":" cellular metabolic process"}],"pfams":[{"name":"Pyr_redox","identifier":"PF00070"},{"name":"Pyr_redox_2","identifier":"PF07992"},{"name":"Pyr_redox_dim","identifier":"PF02852"}],"pathways":[{"name":"Glutathione metabolism","kegg_map_id":"00480"},{"name":"Citric Acid Cycle 1434561204","kegg_map_id":null},{"name":"Pyruvate metabolism","kegg_map_id":"00620"},{"name":"TCA Cycle","kegg_map_id":null}],"gene_sequence":"ATGCTTTCTGCAACCAAACAAACATTTAGAAGTCTACAGATAAGAACTATGTCCACGAACACCAAGCATTACGATTACCTCGTCATCGGGGGTGGCTCAGGGGGTGTTGCTTCCGCAAGAAGAGCTGCATCTTATGGTGCGAAGACATTACTAGTTGAAGCTAAGGCTCTTGGTGGTACCTGTGTTAACGTGGGTTGTGTTCCGAAGAAAGTCATGTGGTATGCTTCTGACCTCGCTACTAGAGTATCCCATGCAAATGAATATGGATTATATCAGAATCTTCCATTAGATAAAGAGCATTTGACTTTTAATTGGCCAGAATTTAAGCAGAAAAGGGATGCTTATGTCCATAGGTTGAACGGTATATACCAGAAGAATTTAGAAAAAGAAAAAGTGGATGTTGTATTTGGATGGGCTAGATTCAATAAGGACGGTAATGTTGAAGTTCAGAAAAGGGATAATACTACTGAAGTTTACTCCGCTAACCATATTTTAGTTGCGACCGGTGGAAAGGCTATTTTCCCCGAAAACATTCCAGGTTTCGAATTAGGTACTGATTCTGATGGGTTCTTTAGATTGGAAGAACAACCTAAGAAAGTTGTTGTTGTTGGCGCTGGTTATATTGGTATTGAGCTAGCAGGTGTGTTCCATGGGCTGGGATCCGAAACGCACTTGGTAATTAGAGGTGAAACTGTCTTGAGAAAATTTGATGAATGCATCCAGAACACTATTACTGACCATTACGTAAAGGAAGGCATCAACGTTCATAAACTATCCAAAATTGTTAAGGTGGAGAAAAATGTAGAAACTGACAAACTGAAAATACATATGAATGACTCAAAGTCCATCGATGACGTTGACGAATTAATTTGGACAATTGGACGTAAATCCCATCTAGGTATGGGTTCAGAAAATGTAGGTATAAAGCTGAACTCTCATGACCAAATAATTGCTGATGAATATCAGAACACCAATGTTCCAAACATTTATTCTCTAGGTGACGTTGTTGGAAAAGTTGAATTGACACCTGTCGCTATTGCAGCGGGCAGAAAGCTGTCTAATAGACTGTTTGGTCCAGAGAAATTCCGTAATGACAAACTAGATTACGAGAACGTCCCCAGCGTAATTTTCTCACATCCTGAAGCCGGTTCCATTGGTATTTCTGAGAAGGAAGCCATTGAAAAGTACGGTAAGGAGAATATAAAGGTCTACAATTCCAAATTTACCGCCATGTACTATGCTATGTTGAGTGAGAAATCACCCACAAGATATAAAATTGTTTGTGCGGGACCAAATGAAAAGGTTGTCGGTCTGCACATTGTTGGTGATTCCTCTGCAGAAATCTTGCAAGGGTTCGGTGTTGCTATAAAGATGGGTGCCACTAAGGCTGATTTCGATAATTGTGTTGCTATTCATCCGACTAGCGCAGAAGAATTGGTTACTATGAGATGA","protein_sequence":"MLSATKQTFRSLQIRTMSTNTKHYDYLVIGGGSGGVASARRAASYGAKTLLVEAKALGGTCVNVGCVPKKVMWYASDLATRVSHANEYGLYQNLPLDKEHLTFNWPEFKQKRDAYVHRLNGIYQKNLEKEKVDVVFGWARFNKDGNVEVQKRDNTTEVYSANHILVATGGKAIFPENIPGFELGTDSDGFFRLEEQPKKVVVVGAGYIGIELAGVFHGLGSETHLVIRGETVLRKFDECIQNTITDHYVKEGINVHKLSKIVKVEKNVETDKLKIHMNDSKSIDDVDELIWTIGRKSHLGMGSENVGIKLNSHDQIIADEYQNTNVPNIYSLGDVVGKVELTPVAIAAGRKLSNRLFGPEKFRNDKLDYENVPSVIFSHPEAGSIGISEKEAIEKYGKENIKVYNSKFTAMYYAMLSEKSPTRYKIVCAGPNEKVVGLHIVGDSSAEILQGFGVAIKMGATKADFDNCVAIHPTSAEELVTMR"},{"created_at":"2011-05-27T03:14:03.000Z","updated_at":"2011-05-29T05:06:37.000Z","name":"Pyruvate dehydrogenase E1 component subunit beta, mitochondrial","uniprot_id":"P32473","uniprot_name":"ODPB_YEAST","enzyme":true,"transporter":false,"gene_name":"PDB1","num_residues":366,"molecular_weight":"40053.19922","theoretical_pi":"4.95","general_function":"Involved in catalytic activity","specific_function":"The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2)","reactions":[{"id":2710,"direction":"\u003e","locations":"Mitochondrion matrix","altext":"Pyruvate + [dihydrolipoyllysine-residue acetyltransferase] lipoyllysine = [dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine + CO(2).","export":false,"pw_reaction_id":null,"source":null},{"id":3693,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R003279","source":"Smpdb"},{"id":3694,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006559","source":"Smpdb"},{"id":3695,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006560","source":"Smpdb"},{"id":3696,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006561","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Mitochondrion matrix","genbank_gene_id":"AY692982","genbank_protein_id":"51013415","gene_card_id":"PDB1","chromosome_location":"chromosome 2","locus":"YBR221C","synonyms":["Pyruvate dehydrogenase complex component E1 beta","PDHE1-B"],"enzyme_classes":["1.2.4.1"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" catalytic activity"},{"category":"Process","description":" metabolic process"}],"pfams":[{"name":"Transket_pyr","identifier":"PF02779"},{"name":"Transketolase_C","identifier":"PF02780"}],"pathways":[{"name":"Glycolysis / Gluconeogenesis","kegg_map_id":"00010"},{"name":"Citrate cycle (TCA cycle)","kegg_map_id":"00020"},{"name":"Valine, leucine and isoleucine biosynthesis","kegg_map_id":"00290"},{"name":"Pyruvate metabolism","kegg_map_id":"00620"},{"name":"Butanoate metabolism","kegg_map_id":"00650"},{"name":"Citric Acid Cycle 1434561204","kegg_map_id":null},{"name":"TCA Cycle","kegg_map_id":null}],"gene_sequence":"ATGTTTTCCAGACTGCCAACATCATTGGCCAGAAATGTTGCACGTCGTGCCCCAACTTCTTTTGTAAGACCCTCTGCAGCAGCAGCAGCATTGAGATTCTCATCAACAAAGACGATGACCGTCAGAGAGGCCTTGAATAGTGCCATGGCGGAAGAATTGGACCGTGATGATGATGTCTTCCTTATTGGTGAAGAAGTTGCACAATATAACGGGGCTTATAAGGTGTCAAAGGGTTTATTGGACAGGTTCGGTGAACGTCGTGTGGTTGACACACCTATTACCGAATACGGGTTCACAGGTTTGGCCGTTGGTGCCGCTTTGAAGGGTTTGAAGCCAATTGTAGAGTTTATGTCGTTCAATTTCTCTATGCAAGCTATCGATCATGTTGTCAATTCCGCTGCAAAGACTCACTACATGTCTGGTGGTACTCAAAAATGTCAAATGGTCTTCAGAGGTCCTAATGGTGCTGCAGTGGGTGTTGGTGCTCAACATTCACAGGACTTTTCTCCTTGGTACGGTTCCATTCCAGGGTTAAAGGTCCTTGTCCCTTATTCTGCTGAAGATGCTAGGGGTTTGTTAAAGGCCGCCATCAGAGATCCAAACCCTGTTGTATTTTTAGAGAACGAATTGTTGTACGGTGAATCTTTTGAAATCTCAGAAGAAGCTTTATCCCCTGAGTTCACCTTGCCATACAAGGCTAAGATCGAAAGAGAAGGTACCGATATTTCCATTGTTACGTACACAAGAAACGTTCAGTTTTCTTTGGAAGCCGCTGAAATTCTACAAAAGAAATATGGTGTCTCTGCAGAAGTTATCAACTTGCGTTCTATTAGACCTTTAGATACTGAAGCTATCATCAAAACTGTCAAGAAGACAAACCACTTGATTACTGTTGAATCCACTTTCCCATCATTTGGTGTTGGTGCTGAAATTGTCGCCCAAGTTATGGAGTCTGAAGCCTTTGATTACTTGGATGCTCCAATCCAAAGAGTTACTGGTGCCGATGTTCCAACACCTTACGCTAAAGAATTAGAAGATTTCGCTTTCCCTGATACTCCAACCATCGTTAAAGCTGTCAAAGAAGTCTTGTCAATTGAATAA","protein_sequence":"MFSRLPTSLARNVARRAPTSFVRPSAAAAALRFSSTKTMTVREALNSAMAEELDRDDDVFLIGEEVAQYNGAYKVSKGLLDRFGERRVVDTPITEYGFTGLAVGAALKGLKPIVEFMSFNFSMQAIDHVVNSAAKTHYMSGGTQKCQMVFRGPNGAAVGVGAQHSQDFSPWYGSIPGLKVLVPYSAEDARGLLKAAIRDPNPVVFLENELLYGESFEISEEALSPEFTLPYKAKIEREGTDISIVTYTRNVQFSLEAAEILQKKYGVSAEVINLRSIRPLDTEAIIKTVKKTNHLITVESTFPSFGVGAEIVAQVMESEAFDYLDAPIQRVTGADVPTPYAKELEDFAFPDTPTIVKAVKEVLSIE"},{"created_at":"2011-07-22T06:50:26.000Z","updated_at":"2011-07-22T06:50:26.000Z","name":"Pyruvate dehydrogenase complex protein X component, mitochondrial","uniprot_id":"P16451","uniprot_name":"ODPX_YEAST","enzyme":false,"transporter":false,"gene_name":"PDX1","num_residues":410,"molecular_weight":"45361.30078","theoretical_pi":"5.41","general_function":"Energy production and conversion","specific_function":"Required for anchoring dihydrolipoamide dehydrogenase (E3) to the dihydrolipoamide transacetylase (E2) core of the pyruvate dehydrogenase complexes of eukaryotes. This specific binding is essential for a functional PDH complex","reactions":[{"id":3693,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R003279","source":"Smpdb"},{"id":3694,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006559","source":"Smpdb"},{"id":3695,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006560","source":"Smpdb"},{"id":3696,"direction":"\u003c\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006561","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Mitochondrion matrix","genbank_gene_id":"M28222","genbank_protein_id":"172268","gene_card_id":"PDX1","chromosome_location":null,"locus":null,"synonyms":["Dihydrolipoamide dehydrogenase-binding protein of pyruvate dehydrogenase complex","E3-binding protein","Pyruvate dehydrogenase complex component E3BP"],"enzyme_classes":[],"go_classes":[{"category":"Function","description":"protein binding"},{"category":"Function","description":"binding"},{"category":"Function","description":"catalytic activity"},{"category":"Function","description":"transferase activity"},{"category":"Function","description":"transferase activity, transferring acyl groups"},{"category":"Function","description":"transferase activity, transferring acyl groups other than amino-acyl groups"},{"category":"Function","description":"acyltransferase activity"},{"category":"Process","description":"metabolic process"}],"pfams":[{"name":"Biotin_lipoyl","identifier":"PF00364"}],"pathways":[{"name":"Citric Acid Cycle 1434561204","kegg_map_id":null},{"name":"Pyruvate metabolism","kegg_map_id":"00620"},{"name":"TCA Cycle","kegg_map_id":null}],"gene_sequence":"ATGCTAAGTGCAATTTCCAAAGTCTCCACTTTAAAATCATGTACAAGATATTTAACCAAATGCAACTATCATGCATCAGCTAAATTACTTGCTGTAAAGACATTTTCAATGCCTGCAATGTCTCCTACTATGGAGAAAGGGGGGATTGTGTCTTGGAAATATAAAGTTGGCGAACCATTCAGCGCGGGCGATGTGATATTAGAAGTGGAAACAGATAAATCTCAAATTGATGTGGAAGCACTGGACGATGGTAAACTAGCTAAGATCCTGAAAGATGAAGGCTCTAAAGATGTTGATGTTGGTGAACCTATTGCTTATATTGCTGATGTTGATGATGATTTAGCTACTATAAAGTTACCCCAAGAGGCCAACACCGCAAATGCGAAATCTATTGAAATTAAGAAGCCATCCGCAGATAGTACTGAAGCAACACAACAACATTTAAAAAAAGCCACAGTTACACCAATAAAAACCGTTGACGGCAGCCAAGCCAATCTTGAACAGACGCTATTACCATCCGTGTCATTACTACTGGCTGAGAACAATATATCCAAACAAAAGGCTTTGAAGGAAATTGCGCCATCTGGTTCCAACGGTAGACTATTAAAGGGTGATGTGCTAGCATACCTAGGGAAAATACCACAAGATTCGGTTAACAAGGTAACAGAATTTATCAAGAAGAACGAACGTCTCGATTTATCGAACATTAAACCTATACAGCTCAAACCAAAAATAGCCGAGCAAGCTCAAACAAAAGCTGCCGACAAGCCAAAGATTACTCCTGTAGAATTTGAAGAGCAATTAGTGTTCCATGCTCCCGCCTCTATTCCGTTTGACAAACTGAGTGAATCATTGAACTCTTTCATGAAAGAAGCTTACCAGTTCTCACACGGAACACCACTAATGGACACAAATTCGAAATACTTTGACCCTATTTTCGAGGACCTTGTCACCTTGAGCCCAAGAGAGCCAAGATTTAAATTTTCCTATGACTTGATGCAAATTCCCAAAGCTAATAACATGCAAGACACGTACGGTCAAGAAGACATATTTGACCTCTTAACAGGTTCAGACGCGACTGCCTCATCAGTAAGACCCGTTGAAAAGAACTTACCTGAAAAAAACGAATATATACTAGCGTTGAATGTTAGCGTCAACAACAAGAAGTTTAATGACGCGGAGGCCAAGGCAAAAAGATTCCTTGATTACGTAAGGGAGTTAGAATCATTTTGA","protein_sequence":"MLSAISKVSTLKSCTRYLTKCNYHASAKLLAVKTFSMPAMSPTMEKGGIVSWKYKVGEPFSAGDVILEVETDKSQIDVEALDDGKLAKILKDEGSKDVDVGEPIAYIADVDDDLATIKLPQEANTANAKSIEIKKPSADSTEATQQHLKKATVTPIKTVDGSQANLEQTLLPSVSLLLAENNISKQKALKEIAPSGSNGRLLKGDVLAYLGKIPQDSVNKVTEFIKKNERLDLSNIKPIQLKPKIAEQAQTKAADKPKITPVEFEEQLVFHAPASIPFDKLSESLNSFMKEAYQFSHGTPLMDTNSKYFDPIFEDLVTLSPREPRFKFSYDLMQIPKANNMQDTYGQEDIFDLLTGSDATASSVRPVEKNLPEKNEYILALNVSVNNKKFNDAEAKAKRFLDYVRELESF"}]}