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Supplementary Materials OH 8 H H8 H C N OH 3 7 3 2 4 H1 1 5 O H4 O 6 H6’ H3 OH H6 H1’ H2 H5 3.9 3.8 3.7 3.6 3.5 3.4 3.3 3.2 ppm 4.0 3.8 3.6 3.4 3.2 3.0 2.8 2.6 2.4 2.2 ppm Figure S1. 1D 1H spectrum of 1-dglcnac and signal assignments ppm 2.0 H8 2.5 OH 8 H H C N OH 3 7 3 2 4 3.0 1 5 H1 O H5 O 6 H4 H3 OH 3.5 H6 H2 H6’ H1’ 4.0 4.0 3.8 3.6 3.4 3.2 3.0 2.8 2.6 2.4 2.2 2.0 ppm Figure S2. 1H-1H TOCSY 2D NMR spectra for 1-dglcnac and signal assignments ppm 3.0 H1 3.2 H5 H4 3.4 H3 3.6 H6 H6’ H2 3.8 H1’ 4.0 4.1 4.0 3.9 3.8 3.7 3.6 3.5 3.4 3.3 3.2 3.1 3.0 ppm Figure S3. 1H-1H COSY 2D NMR spectra for 1-dglcnac and signal assignment ppm -0.02 -0.01 0.00 0.01 0.02 H1’ H6’ H2 H6 H3 H4 H5 H1 3.9 3.8 3.7 3.6 3.5 3.4 3.3 3.2 3.1 ppm Figure S4. 1H-1H JRES 2D NMR spectra for 1-dglcnac and signal assignments ppm 20 C8(22.9) 40 OH 8 H H C N OH C2(53.2) 3 7 3 2 4 60 1 5 C6(63.2) C6(63.2) O 6 C1(69.2) C1(69.2) O C4(72.6) C3(77.0) OH 80 C5(82.7) 100 4.0 3.8 3.6 3.4 3.2 3.0 2.8 2.6 2.4 2.2 2.0 ppm Figure S5. The 1H-13C HSQC NMR spectra for 1-dglcnac and signal assignments ppm 20 40 C2 C6 60 C1 C4 C3 C5 80 OH 100 8 H H C N OH 3 7 3 2 4 120 1 5 O O 6 140 OH 160 C7 180 4.0 3.8 3.6 3.4 3.2 3.0 2.8 2.6 2.4 2.2 2.0 ppm Figure S6. The 1H-13C HMBC NMR spectra for 1-dglcnac and signal assignments Figure S7. 1HNMR spectroscopy of isolated compound (a), chemically synthetic compound of 2-acetamido-1,5-anhydro-2-deoxy-D-mannitol (b), chemically synthetic compound of 2-acetamido-1,5-anhydro-2-deoxy-D-glucitol Figure S8. Calculated and experimental ECD spectra of the isolated and synthesized compound. Table S1. DNA primers used in this study. Name Sequence (5´ -3´) 16S-F TGGCAACTAAGGACAAGGG 16S-R AAGCGGTGGAGTATGTGG rpfF-F GTTGGTCTGATAGCGGGTGA rpfF-R TGAAGAACCGCAGCGTGAG gumD-F TTTCATAGTGCGTGTTGTGCT gumD-R AACGACGCACGCATCACG ftsZ-F CTGCTGGACGATGTGAACCTG ftsZ-R ATAATCGTTGGGCAGGTCAGC glmS-F CCCCAGCGATTTGGCGTAC glmS-R GCGTATGCGAACCCACAGC Table S2. The top 300 pharmacophore candidates identified via pharmMapper PDB Number of Fit Normalized Rank Target Name ID Feature Score Fit Score 1 1XIE Xylose isomerase 8 3.96 0.495 2 2C68 Cell division protein kinase 2 6 2.875 0.4792 3 1UOU Thymidine phosphorylase 6 2.841 0.4736 4 1NB6 Genome polyprotein 6 2.84 0.4734 5 1UKG NONE 12 5.665 0.4721 6 1G0I Inositol-1-monophosphatase 6 2.828 0.4714 7 2AFU Glutaminyl-peptide cyclotransferase 8 3.752 0.469 8 2H15 Carbonic anhydrase 2 6 2.813 0.4688 9 1DMJ Nitric oxide synthase, endothelial 6 2.78 0.4634 10 1O9W F17a-G fimbrial adhesin 12 5.527 0.4606 11 1LG1 Chitotriosidase-1 6 2.763 0.4606 12 1TW5 Beta-1,4-galactosyltransferase 1 10 4.582 0.4582 3,4-dihydroxy-2-butanone 4-phosphate 13 1TKU 8 3.616 0.452 synthase 14 1TDB Thymidylate synthase 10 4.509 0.4509 15 6RSA Ribonuclease pancreatic 10 4.421 0.4421 Ribosome-inactivating protein 16 1MRK 6 2.647 0.4411 alpha-trichosanthin 17 1O70 Fasciclin-1 8 3.524 0.4405 18 1QFX 3-phytase B 6 2.621 0.4368 2-amino-4-hydroxy-6-hydroxymethyldihy 19 1Q0N 8 3.441 0.4301 dropteridine pyrophosphokinase 20 6CGT Cyclomaltodextrin glucanotransferase 10 4.261 0.4261 21 1T7Q Carnitine O-acetyltransferase 8 3.398 0.4248 22 1O7D Lysosomal alpha-mannosidase 10 4.215 0.4215 23 1FA2 Beta-amylase 8 3.361 0.4201 24 1UQX Probable sugar-binding lectin protein 14 5.841 0.4172 Atrial natriuretic peptide clearance 25 1JDN 6 2.493 0.4155 receptor 26 1UBY Farnesyl pyrophosphate synthetase 7 2.905 0.415 Phosphopantothenoylcysteine 27 1MVN 6 2.438 0.4064 decarboxylase Proto-oncogene tyrosine-protein kinase 28 1O41 8 3.232 0.404 Src 29 1DY4 Exoglucanase 1 8 3.195 0.3994 30 1IMB Inositol monophosphatase 12 4.767 0.3972 31 1NLJ Cathepsin K 7 2.767 0.3953 32 1C7S Chitobiase 12 4.703 0.3919 Purine nucleoside phosphorylase 33 1PR1 11 4.297 0.3906 deoD-type 34 1GIC Concanavalin-A 12 4.656 0.388 35 1PTG 1-phosphatidylinositol phosphodiesterase 12 4.594 0.3828 36 1GPJ Glutamyl-tRNA reductase 8 3.047 0.3809 Imidazole glycerol phosphate synthase 37 1OX6 7 2.647 0.3782 hisHF 38 1MZE Hypoxia-inducible factor 1-alpha inhibitor 9 3.398 0.3776 39 1UNL Cyclin-dependent kinase 5 activator 1 7 2.634 0.3762 40 1MSA Mannose-specific lectin 12 4.513 0.3761 41 1LT5 Heat-labile enterotoxin B chain 12 4.498 0.3748 42 1GOR Endo-1,4-beta-xylanase 10 3.738 0.3738 Baculoviral IAP repeat-containing protein 43 2I3I 8 2.982 0.3728 7 44 1LJN Lysozyme C 12 4.463 0.3719 45 1QCI Antiviral protein I 8 2.969 0.3712 46 1E70 Myrosinase MA1 14 5.196 0.3711 47 2FOY Carbonic anhydrase 1 10 3.704 0.3704 48 9LDB L-lactate dehydrogenase A chain 7 2.589 0.3699 ADP-ribose pyrophosphatase, 49 1Q33 16 5.914 0.3696 mitochondrial 50 1FWY Bifunctional protein glmU 18 6.648 0.3693 2-dehydro-3-deoxyphosphooctonate 51 1PHW 8 2.95 0.3688 aldolase 52 1S3F Purine trans deoxyribosylase 10 3.683 0.3683 53 1FYS Guanyl-specific ribonuclease T1 10 3.646 0.3646 54 1UWZ Cytidine deaminase 10 3.632 0.3632 55 1KR6 Thermolysin 8 2.906 0.3632 56 1SQ5 Pantothenate kinase 10 3.618 0.3618 57 1MQ6 Coagulation factor X 8 2.891 0.3614 58 1CW7 Isocitrate dehydrogenase [NADP] 8 2.884 0.3605 59 1REF Endo-1,4-beta-xylanase 2 10 3.597 0.3597 60 1D7U 2,2-dialkylglycine decarboxylase 8 2.866 0.3583 61 1L8L Phosphoserine phosphatase 8 2.864 0.358 62 1M7P Triosephosphate isomerase 6 2.148 0.3579 63 2ANG Angiogenin 8 2.859 0.3574 64 1V0P Cell division control protein 2 homolog 7 2.493 0.3561 65 1PFY Methionyl-tRNA synthetase 10 3.56 0.356 66 1OD8 Endo-1,4-beta-xylanase A 12 4.269 0.3558 67 2BKV Glucosamine-6-phosphate deaminase 1 10 3.558 0.3558 68 1RFG Purine nucleoside phosphorylase 10 3.55 0.355 69 1JDZ S-methyl-5-thioadenosine phosphorylase 12 4.243 0.3536 70 1IJE Elongation factor 1-alpha 8 2.826 0.3533 71 1KEJ DNA nucleotidylexotransferase 10 3.508 0.3508 72 1L0G Beta-lactamase 8 2.797 0.3497 73 1FA9 Glycogen phosphorylase, liver form 14 4.864 0.3474 74 1XOG Neuraminidase 8 2.777 0.3472 75 1EQC Glucan 1,3-beta-glucosidase 12 4.163 0.3469 76 1TG2 Phenylalanine-4-hydroxylase 10 3.446 0.3446 77 1AHA Ribosome-inactivating protein momordin I 7 2.4 0.3428 Acetolactate synthase catalytic subunit, 78 1T9B 8 2.731 0.3414 mitochondrial 79 1M8E Nitric oxide synthase, inducible 6 2.049 0.3414 80 1OCQ Endoglucanase 5A 10 3.402 0.3402 81 1W55 Bifunctional enzyme ispD/ispF 8 2.721 0.3401 82 1KI3 Thymidine kinase 8 2.718 0.3398 83 1MQO Beta-lactamase II 11 3.685 0.335 Peroxisomal carnitine 84 1XL8 8 2.677 0.3347 O-octanoyltransferase 85 1W7M Kynurenine--oxoglutarate transaminase 1 8 2.656 0.332 86 1GVG Clavaminate synthase 1 10 3.318 0.3318 87 1C1L Congerin-1 12 3.975 0.3313 88 1O51 UPF0166 protein TM_0021 8 2.642 0.3302 Nicotinamide-nucleotide 89 1HYB 13 4.285 0.3296 adenylyltransferase 90 1AX0 Lectin 10 3.291 0.3291 91 1M4G Aminoglycoside 2-N-acetyltransferase 12 3.946 0.3288 Baculoviral IAP repeat-containing protein 92 3HL5 9 2.956 0.3284 4 93 1UA4 ADP-dependent glucokinase 20 6.532 0.3266 94 1VL1 6-phosphogluconolactonase 8 2.611 0.3264 Acyl-[acyl-carrier-protein]--UDP-N-acetyl 95 1J2Z 10 3.259 0.3259 glucosamine O-acyltransferase 96 1MVQ Mannose/glucose-specific lectin Cramoll 12 3.906 0.3255 97 1W1A Probable polysaccharide deacetylase pdaA 10 3.255 0.3255 98 1LP6 Orotidine 5-phosphate decarboxylase 12 3.903 0.3253 99 1JS3 Aromatic-L-amino-acid decarboxylase 11 3.578 0.3253 100 1DCP Pterin-4-alpha-carbinolamine dehydratase 8 2.582 0.3227 101 1MD9 2,3-dihydroxybenzoate-AMP ligase 12 3.852 0.321 102 1NP0 Beta-hexosaminidase subunit beta 8 2.567 0.3209 1-deoxy-D-xylulose 5-phosphate 103 1T1S 8 2.557 0.3197 reductoisomerase 104 1HQL GSI-B4 isolectin 12 3.809 0.3174 105 5FIV Pol polyprotein 9 2.852 0.3169 106 3BM9 Heat shock protein HSP 90-alpha 8 2.535 0.3169 107 1JCJ Deoxyribose-phosphate aldolase 8 2.532 0.3164 108 1GQT Ribokinase 14 4.397 0.3141 109 1LIJ Adenosine kinase 14 4.394 0.3139 110 1H0R 3-dehydroquinate dehydratase 14 4.384 0.3131 111 3FZK Heat shock cognate 71 kDa protein 10 3.128 0.3128 112 4CTS Citrate synthase, mitochondrial 9 2.811 0.3123 Hypoxanthine-guanine-xanthine 113 1QK5 12 3.744 0.312 phosphoribosyltransferase Glyceraldehyde-3-phosphate 114 1DC4 12 3.74 0.3117 dehydrogenase A 115 1DOG Glucoamylase I 12 3.737 0.3114 116 1GHV Prothrombin 7 2.175 0.3108 117 1ISS Metabotropic glutamate receptor 1 9 2.796 0.3106 118 1MS6 Cathepsin S 9 2.775 0.3084 119 1HI3 Non-secretory ribonuclease 12 3.696 0.308 120 1UV5 Glycogen synthase kinase-3 beta 9 2.762 0.3069 121 1F0U Cationic trypsin 8 2.455 0.3068 122 1LTK Phosphoglycerate kinase 10 3.067 0.3067 UDP-4-amino-4-deoxy-L-arabinose--oxogl 123 1MDO 12 3.677 0.3065 utarate aminotransferase 124 1JC9 Techylectin-5A 8 2.45 0.3063 125 1PQP Aspartate-semialdehyde dehydrogenase 10 3.057 0.3057 126 1DYT Eosinophil cationic protein 8 2.443 0.3054 127 1MUO Serine/threonine-protein kinase 6 7 2.125 0.3036 128 1KIZ Trichodiene synthase 9 2.728 0.3032 129 5ENL Enolase 1 10 3.031 0.3031 130 1DAR Elongation factor G 12 3.636 0.303 6-phosphofructo-2-kinase/fructose-2,6-bip 131 3BIF 10 3.028 0.3028 hosphatase 4 132 1QF3 Galactose-binding lectin 10 3.016 0.3016 133 1A0G D-alanine aminotransferase 14 4.221 0.3015 Glucosamine--fructose-6-phosphate 134 1MOQ 14 4.218 0.3013 aminotransferase [isomerizing] 135 1GJ8 Urokinase-type plasminogen activator 12 3.601 0.3001 136 1UOW Synaptotagmin-1 8 2.393 0.2992 137 1J1R Antiviral protein S 7 2.088 0.2983 138 1XL1 Glycogen phosphorylase, muscle form 14 4.163 0.2973 139 1AMR Aspartate aminotransferase 14 4.161 0.2972 140 1HV6 Alginate lyase 12 3.562 0.2969 141 1T31 Chymase 12 3.557 0.2964 142 1IH7 DNA polymerase 8 2.37 0.2963 Glutamate-1-semialdehyde 143 3GSB 12 3.541 0.2951 2,1-aminomutase
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    DOI: 10.1002/jimd.12024 REVIEW International clinical guidelines for the management of phosphomannomutase 2-congenital disorders of glycosylation: Diagnosis, treatment and follow up Ruqaiah Altassan1,2 | Romain Péanne3,4 | Jaak Jaeken3 | Rita Barone5 | Muad Bidet6 | Delphine Borgel7 | Sandra Brasil8,9 | David Cassiman10 | Anna Cechova11 | David Coman12,13 | Javier Corral14 | Joana Correia15 | María Eugenia de la Morena-Barrio16 | Pascale de Lonlay17 | Vanessa Dos Reis8 | Carlos R Ferreira18,19 | Agata Fiumara5 | Rita Francisco8,9,20 | Hudson Freeze21 | Simone Funke22 | Thatjana Gardeitchik23 | Matthijs Gert4,24 | Muriel Girad25,26 | Marisa Giros27 | Stephanie Grünewald28 | Trinidad Hernández-Caselles29 | Tomas Honzik11 | Marlen Hutter30 | Donna Krasnewich18 | Christina Lam31,32 | Joy Lee33 | Dirk Lefeber23 | Dorinda Marques-da-Silva9,20 | Antonio F Martinez34 | Hossein Moravej35 | Katrin Õunap36,37 | Carlota Pascoal8,9 | Tiffany Pascreau38 | Marc Patterson39,40,41 | Dulce Quelhas14,42 | Kimiyo Raymond43 | Peymaneh Sarkhail44 | Manuel Schiff45 | Małgorzata Seroczynska29 | Mercedes Serrano46 | Nathalie Seta47 | Jolanta Sykut-Cegielska48 | Christian Thiel30 | Federic Tort27 | Mari-Anne Vals49 | Paula Videira20 | Peter Witters50,51 | Renate Zeevaert52 | Eva Morava53,54 1Department of Medical Genetic, Montréal Children's Hospital, Montréal, Québec, Canada 2Department of Medical Genetic, King Faisal Specialist Hospital and Research Center, Riyadh, Saudi Arabia 3Department of Human Genetics, KU Leuven, Leuven, Belgium 4LIA GLYCOLAB4CDG (International
  • Searching for Novel Targets to Control Wheat Head Blight Disease—I-Protein Identification, 3D Modeling and Virtual Screening

    Searching for Novel Targets to Control Wheat Head Blight Disease—I-Protein Identification, 3D Modeling and Virtual Screening

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