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5W8W
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BU of 5w8w by Molmil
Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 - new refinement
Descriptor: Metallo-beta-lactamase type 2, SULFATE ION, UNKNOWN ATOM OR ION, ...
Authors:Gonzalez, J.M, Shabalin, I.G, Raczynska, J.E, Jaskolski, M, Minor, W, Wlodawer, A, Gonzalez, M.M, Vila, A.J.
Deposit date:2017-06-22
Release date:2017-07-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
6P3S
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BU of 6p3s by Molmil
Crystal structure of human Fab H5.28 in complex with influenza A H5N1 Vietnam hemagglutinin head domain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Human Fab H5.28 heavy chain, ...
Authors:Dong, J, Crowe, J.E.
Deposit date:2019-05-24
Release date:2020-05-27
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (4 Å)
Cite:crystal structure of human Fab H5.28 in complex with influenza A H5N1 Vietnam hemagglutinin head domain
To Be Published
6P3R
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BU of 6p3r by Molmil
crystal structure of human Fab H5.31 in complex with influenza A H5N1 Vietnam hemagglutinin head domain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ...
Authors:Dong, J, Crowe, J.E.
Deposit date:2019-05-24
Release date:2020-05-27
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of human Fab H5.31 in complex with influenza A H5N1 Vietnam hemagglutinin head domain
To Be Published
6PIT
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BU of 6pit by Molmil
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with SRC2 Stapled Peptide 41A and Estradiol
Descriptor: ESTRADIOL, Estrogen receptor, Stapled Peptide 41A
Authors:Fanning, S.W, Montgomery, J.E, Greene, G.L, Moellering, R.E.
Deposit date:2019-06-27
Release date:2019-10-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Versatile Peptide Macrocyclization with Diels-Alder Cycloadditions.
J.Am.Chem.Soc., 141, 2019
1MPR
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BU of 1mpr by Molmil
MALTOPORIN FROM SALMONELLA TYPHIMURIUM
Descriptor: CALCIUM ION, MALTOPORIN
Authors:Meyer, J.E.W, Schulz, G.E.
Deposit date:1996-12-18
Release date:1997-03-12
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of maltoporin from Salmonella typhimurium ligated with a nitrophenyl-maltotrioside.
J.Mol.Biol., 266, 1997
6OL8
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BU of 6ol8 by Molmil
Crystal structure of NDM-12 metallo-beta-lactamase in complex with hydrolyzed ampicillin
Descriptor: (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, CHLORIDE ION, Metallo-beta-lactamase NDM-12, ...
Authors:Raczynska, J.E, Imiolczyk, B, Jaskolski, M.
Deposit date:2019-04-16
Release date:2020-04-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Flexible loops of New Delhi metallo-beta-lactamase modulate its activity towards different substrates.
Int.J.Biol.Macromol., 158, 2020
6OFH
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BU of 6ofh by Molmil
Structure of Salmonella type III secretion system needle filament
Descriptor: Protein PrgI
Authors:Guo, E.Z, Galan, J.E.
Deposit date:2019-03-29
Release date:2019-07-10
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:A polymorphic helix of a Salmonella needle protein relays signals defining distinct steps in type III secretion.
Plos Biol., 17, 2019
6Q4Y
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BU of 6q4y by Molmil
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
6Q4X
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BU of 6q4x by Molmil
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
6OFF
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BU of 6off by Molmil
High-resolution filamentous structures of in vitro polymerized PrgI needle
Descriptor: Protein PrgI
Authors:Guo, E.Z, Galan, J.E.
Deposit date:2019-03-29
Release date:2019-07-10
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:A polymorphic helix of a Salmonella needle protein relays signals defining distinct steps in type III secretion.
Plos Biol., 17, 2019
6OAC
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BU of 6oac by Molmil
PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha
Descriptor: 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Burke, J.E, McPhail, J.A.
Deposit date:2019-03-15
Release date:2019-06-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine (PQR530), a Potent, Orally Bioavailable, and Brain-Penetrable Dual Inhibitor of Class I PI3K and mTOR Kinase.
J.Med.Chem., 62, 2019
6Q4W
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BU of 6q4w by Molmil
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
6Q4Z
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BU of 6q4z by Molmil
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
6Q45
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BU of 6q45 by Molmil
F1-ATPase from Fusobacterium nucleatum
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ...
Authors:Petri, J, Nakatani, Y, Montgomery, M.G, Ferguson, S.A, Aragao, D, Leslie, A.G.W, Heikal, A, Walker, J.E, Cook, G.M.
Deposit date:2018-12-05
Release date:2019-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structure of F1-ATPase from the obligate anaerobe Fusobacterium nucleatum.
Open Biology, 9, 2019
6OFG
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BU of 6ofg by Molmil
In vitro polymerized PrgI V67A filaments
Descriptor: Protein PrgI
Authors:Guo, E.Z, Galan, J.E.
Deposit date:2019-03-29
Release date:2019-07-10
Last modified:2025-06-04
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:A polymorphic helix of a Salmonella needle protein relays signals defining distinct steps in type III secretion.
Plos Biol., 17, 2019
6OGO
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BU of 6ogo by Molmil
Crystal structure of NDM-9 metallo-beta-lactamase
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Raczynska, J.E, Imiolczyk, B, Jaskolski, M.
Deposit date:2019-04-03
Release date:2020-04-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Flexible loops of New Delhi metallo-beta-lactamase modulate its activity towards different substrates.
Int.J.Biol.Macromol., 158, 2020
6Q50
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BU of 6q50 by Molmil
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
2MPR
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BU of 2mpr by Molmil
MALTOPORIN FROM SALMONELLA TYPHIMURIUM
Descriptor: CALCIUM ION, MALTOPORIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose
Authors:Meyer, J.E.W, Schulz, G.E.
Deposit date:1997-02-07
Release date:1997-04-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of maltoporin from Salmonella typhimurium ligated with a nitrophenyl-maltotrioside.
J.Mol.Biol., 266, 1997
8R2C
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BU of 8r2c by Molmil
Crystal structure of the Vint domain from Tetrahymena thermophila
Descriptor: DI(HYDROXYETHYL)ETHER, SULFATE ION, von willebrand factor type A (VWA) domain was originally protein
Authors:Iwai, H, Beyer, H.M, Johannson, J.E, Li, M, Wlodawer, A.
Deposit date:2023-11-03
Release date:2024-02-28
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The three-dimensional structure of the Vint domain from Tetrahymena thermophila suggests a ligand-regulated cleavage mechanism by the HINT fold.
Febs Lett., 598, 2024
5C7C
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BU of 5c7c by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18
Descriptor: (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C3H
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BU of 5c3h by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1
Descriptor: 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
Deposit date:2015-06-17
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7A
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BU of 5c7a by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7
Descriptor: (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C7D
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BU of 5c7d by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17
Descriptor: (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C84
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BU of 5c84 by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20
Descriptor: (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
Deposit date:2015-06-25
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
5C0L
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BU of 5c0l by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2
Descriptor: 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
Deposit date:2015-06-12
Release date:2015-08-12
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015

238582

数据于2025-07-09公开中

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