4ZH7
 
 | | Structural basis of Lewisb antigen binding by the Helicobacter pylori adhesin BabA | | Descriptor: | Outer membrane protein-adhesin, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose | | Authors: | Howard, T, Hage, N, Phillips, C, Brassington, C.A, Debreczeni, J, Overman, R, Gellert, P, Stolnik, S, Winkler, G.S, Falcone, F.H. | | Deposit date: | 2015-04-24 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural basis of Lewis(b) antigen binding by the Helicobacter pylori adhesin BabA.
Sci Adv, 1, 2015
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2XMF
 | | Myosin 1e SH3 | | Descriptor: | MYOSIN 1E SH3, OCTANE 1,8-DIAMINE | | Authors: | Edwards, T, Allsop, G, Peckham, M. | | Deposit date: | 2010-07-27 | | Release date: | 2011-08-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Myosin 1E SH3
To be Published
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6Q4Y
 | | Structure of MPT-2, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana, in complex with mannose | | Descriptor: | LmxM MPT-2, alpha-D-mannopyranose, beta-D-mannopyranose | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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6Q4X
 | | Structure of MPT-2, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana | | Descriptor: | SODIUM ION, Uncharacterized protein | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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6Q4W
 | | Structure of MPT-1, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana | | Descriptor: | LmxM MPT-1 | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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6Q4Z
 | | Structure of an inactive variant (D94N) of MPT-2, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana, in complex with beta-1,2-mannobiose | | Descriptor: | LmxM MPT-2 D94N, beta-D-mannopyranose-(1-2)-alpha-D-mannopyranose | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Kloehn, J, Viera-Lara, M, Stanton, L, Cobbold, S, Pires, D.E, Hanssen, E, Parker, M.W, Ascher, D.B, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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6Q50
 | | Structure of MPT-4, a mannose phosphorylase from Leishmania mexicana, in complex with phosphate ion | | Descriptor: | 1,2-ETHANEDIOL, MPT-4, PHOSPHATE ION, ... | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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4W5S
 | | Tankyrase in complex with compound | | Descriptor: | 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, GLYCEROL, Tankyrase-1, ... | | Authors: | Johannes, J, Kazmirski, S.L, Boriack-Sjodin, P.A, Howard, T. | | Deposit date: | 2014-08-18 | | Release date: | 2015-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
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4W6E
 | | Human Tankyrase 1 with small molecule inhibitor | | Descriptor: | 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION | | Authors: | Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T. | | Deposit date: | 2014-08-20 | | Release date: | 2015-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
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4PFZ
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4UCT
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCU
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxyquinoline-2-carboxylic acid, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCS
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCO
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCV
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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4UCR
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxy-2-methylquinoline-6-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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8DOF
 | | Pseudomonas aeruginosa MurC with WYH9-2-P - OSA_001044 | | Descriptor: | (2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Horanyi, P.S, Wang, Y, Todd, M.H, Abendroth, J, Edwards, T, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-07-13 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Pseudomonas aeruginosa MurC with WYH9-2-P - OSA_001044
To Be Published
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1NKZ
 | | Crystal structure of LH2 B800-850 from Rps. acidophila at 2.0 Angstrom resolution | | Descriptor: | BACTERIOCHLOROPHYLL A, BENZAMIDINE, Light-harvesting protein B-800/850, ... | | Authors: | Papiz, M.Z, Prince, S.M, Howard, T, Cogdell, R.J, Isaacs, N.W. | | Deposit date: | 2003-01-06 | | Release date: | 2003-02-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure and thermal motion of the B800-850 LH2 complex from Rps. acidophila at 2.0 A resolution and 100K : new structural features and functionally relevant motions.
J.Mol.Biol., 326, 2003
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4C61
 | | Inhibitors of Jak2 Kinase domain | | Descriptor: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Read, J.A, Green, I, Pollard, H, Howard, T. | | Deposit date: | 2013-09-17 | | Release date: | 2014-01-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
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4C62
 | | Inhibitors of Jak2 Kinase domain | | Descriptor: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Read, J, Green, I, Pollard, H, Howard, T. | | Deposit date: | 2013-09-17 | | Release date: | 2014-01-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
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4TMD
 | | X-ray structure of Putative uncharacterized protein (Rv0999 ortholog) from Mycobacterium smegmatis | | Descriptor: | IODIDE ION, Uncharacterized protein | | Authors: | Horanyi, P.S, Dranow, D.M, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2014-06-01 | | Release date: | 2014-07-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structure of Putative uncharacterized protein (Rv0999 ortholog) from Mycobacterium smegmatis
To Be Published
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4TWR
 | | Structure of UDP-glucose 4-epimerase from Brucella abortus | | Descriptor: | NAD binding site:NAD-dependent epimerase/dehydratase:UDP-glucose 4-epimerase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | | Authors: | Horanyi, P.S, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2014-07-01 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of UDP-glucose 4-epimerase from Brucella melitensis
To Be Published
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6U94
 | | Structure of RND efflux system, outer membrane lipoprotein, NodT family from Burkholderia mallei ATCC 23344 | | Descriptor: | GLYCEROL, RND efflux system, outer membrane lipoprotein, ... | | Authors: | Horanyi, P.S, Fox III, D, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2019-09-06 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of RND efflux system, outer membrane lipoprotein, NodT family from Burkholderia mallei ATCC 23344
To Be Published
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5ECE
 | | Tankyrase 1 with Phthalazinone 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | | Deposit date: | 2015-10-20 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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2XA4
 | | Inhibitors of Jak2 Kinase domain | | Descriptor: | 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Read, J, Green, I, Pollard, H, Howard, T, Mott, R. | | Deposit date: | 2010-03-26 | | Release date: | 2010-12-15 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery of 5-Chloro-N2-[(1S)-1-(5-Fluoropyrimidin-2-Yl) Ethyl]-N4-(5-Methyl-1H-Pyrazol-3-Yl)Pyrimidine-2,4-Diamine (Azd1480) as a Novel Inhibitor of the Jak/Stat Pathway
J.Med.Chem., 54, 2011
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