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7ZN6
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Crystal structure of laccase-like multicopper oxidase (LMCO) from Thermothelomyces thermophilus
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kosinas, C, Dimarogona, M, Zerva, A, Topakas, E.
登録日2022-04-20
公開日2023-06-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-function studies of a novel laccase-like multicopper oxidase from Thermothelomyces thermophila provide insights into its biological role.
Acta Crystallogr D Struct Biol, 79, 2023
7JVG
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BU of 7jvg by Molmil
Cellular retinol-binding protein 2 (CRBP2) in complex with 1-arachidonoylglycerol
分子名称: (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Retinol-binding protein 2
著者Silvaroli, J.A, Golczak, M.
登録日2020-08-21
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands.
J.Lipid Res., 62, 2021
6P0M
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BU of 6p0m by Molmil
Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds.
分子名称: 4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ...
著者Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O.
登録日2019-05-17
公開日2020-03-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020
7K3I
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BU of 7k3i by Molmil
Cellular retinol-binding protein 2 (CRBP2) in complex with 2-lauroylglycerol
分子名称: 1,3-dihydroxypropan-2-yl dodecanoate, Retinol-binding protein 2
著者Adams, C, Silvaroli, J.A, Banarjee, S, Golczak, M.
登録日2020-09-11
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands.
J.Lipid Res., 62, 2021
8PT8
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BU of 8pt8 by Molmil
JNK1 covalently bound to RU135 cyclohexenone based inhibitor
分子名称: GLYCEROL, Mitogen-activated protein kinase 8, methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
著者Sok, P, Poti, A, Remenyi, A.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
6EDW
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BU of 6edw by Molmil
Crystal structure of Mycobacterium tuberculosis ICL2 in the apo form
分子名称: GLYCEROL, Isocitrate lyase 2, MAGNESIUM ION
著者Bashiri, G, Bhusal, R, Leung, I.
登録日2018-08-12
公開日2019-08-14
最終更新日2019-10-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2.
Nat Commun, 10, 2019
6P08
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BU of 6p08 by Molmil
Ternary structure of the E52D mutant of ANT-4'' with Neomycin, AMP and Pyrophosphate
分子名称: ADENOSINE MONOPHOSPHATE, Kanamycin nucleotidyltransferase, MAGNESIUM ION, ...
著者Selvaraj, B, Cuneo, M.J.
登録日2019-05-16
公開日2020-01-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献"Catch and Release": a Variation of the Archetypal Nucleotidyl Transfer Reaction
Acs Catalysis, 10, 2020
7POS
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BU of 7pos by Molmil
PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide
分子名称: 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Rowland, P, Convery, M.
登録日2021-09-09
公開日2021-09-29
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.493 Å)
主引用文献Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
6AUC
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BU of 6auc by Molmil
Artificial metalloproteins containing a Co4O4 active site - 2xm-Sav
分子名称: N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine, Streptavidin
著者Olshansky, L, Vallapurackal, J, Huerta-Lavorie, R, Tilley, T.D, Borovik, A.S.
登録日2017-08-31
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Artificial Metalloproteins Containing Co
J. Am. Chem. Soc., 140, 2018
8PTV
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BU of 8ptv by Molmil
IPNS variant N252Q in complex with Fe and ACV under anaerobic conditions
分子名称: FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Schofield, C.J.
登録日2023-07-15
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献IPNS variant N252Q in complex with Fe and ACV under anaerobic conditions
To Be Published
7JVY
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BU of 7jvy by Molmil
Cellular retinol-binding protein 2 (CRBP2) in complex with 2-arachidonylglyceryl ether
分子名称: 2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol, Retinol-binding protein 2
著者Silvaroli, J.A, Banarjee, S, Golczak, M.
登録日2020-08-24
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands.
J.Lipid Res., 62, 2021
5TG2
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BU of 5tg2 by Molmil
1.75 A resolution structure of Norovirus 3CL protease in complex with the a n-pentyl substituted macrocyclic inhibitor (17-mer)
分子名称: (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione, 3C-LIKE PROTEASE
著者Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Chang, K.-O, Groutas, W.C.
登録日2016-09-27
公開日2017-01-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127, 2016
7PNR
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BU of 7pnr by Molmil
Human Angiogenin mutant-S28AT36AS37A
分子名称: Angiogenin
著者Papaioannou, O.S.E, Leonidas, D.D.
登録日2021-09-07
公開日2021-09-29
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural and Biochemical Characterization of the Human Angiogenin-Proliferating Cell Nuclear Antigen Interaction.
Biochemistry, 62, 2023
6P0F
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BU of 6p0f by Molmil
N-terminal domain of Thermococcus Gammatolerans McrB
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AMMONIUM ION, GTPase subunit of restriction endonuclease, ...
著者Hosford, C.J, Chappie, J.S.
登録日2019-05-17
公開日2019-12-18
最終更新日2020-01-29
実験手法X-RAY DIFFRACTION (1.683 Å)
主引用文献The structure of theThermococcus gammatoleransMcrB N-terminal domain reveals a new mode of substrate recognition and specificity among McrB homologs.
J.Biol.Chem., 295, 2020
8PH1
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BU of 8ph1 by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 3708
分子名称: 7-[(1~{S})-1-[(5~{R})-5-[(2~{R})-3-azanyl-2-methyl-propyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
著者Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
登録日2023-06-18
公開日2024-07-10
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Crystal structure of the metallo-beta-lactamase VIM1 with 3708
To Be Published
6EEN
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BU of 6een by Molmil
Crystal structure of a designer Pentatrico Peptide RNA binding protein, bound to a complex RNA target and featuring an infinite superhelix and microheterogeneity.
分子名称: Designer Pentatricopeptide Protein dPPR10, RNA (5'-R(P*AP*AP*AP*AP*AP*AP*AP*AP*A)-3'), RNA (5'-R(P*CP*CP*CP*CP*CP*CP*CP*CP*C)-3'), ...
著者Schmidberger, J.W, Bond, C.S.
登録日2018-08-15
公開日2019-08-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Crystal structure of a designer Pentatrico Peptide RNA binding protein, bound to a complex RNA target and featuring an infinite superhelix and microheterogeneity.
To Be Published
6P0Y
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BU of 6p0y by Molmil
Cryptosporidium parvum pyruvate kinase in complex with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ...
著者Schormann, N, Chattopadhyay, D.
登録日2019-05-17
公開日2019-08-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献An overview of structure, function, and regulation of pyruvate kinases.
Protein Sci., 28, 2019
6IBR
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BU of 6ibr by Molmil
Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclophellitol epoxide LWA481
分子名称: (2~{R},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Rowland, R.J, Wu, L, Davies, G.J.
登録日2018-11-30
公開日2019-10-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Alpha-d-Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal alpha-galactosidase A in Fabry disease
Chem Sci, 2019
7PHX
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BU of 7phx by Molmil
Tsetse thrombin inhibitor in complex with human alpha-thrombin - acid-stable sulfotyrosine analogue
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ...
著者Pereira, P.J.B, Ripoll-Rozada, J, Calisto, B.M.
登録日2021-08-18
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthesis and evaluation of peptidic thrombin inhibitors bearing acid-stable sulfotyrosine analogues.
Chem.Commun.(Camb.), 57, 2021
6AUS
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BU of 6aus by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(3-(methylamino)propyl)benzonitrile
分子名称: 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2017-09-01
公開日2018-07-11
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
7JXU
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BU of 7jxu by Molmil
Structure of monobody 32 human MLKL pseudokinase domain complex
分子名称: 1,2-ETHANEDIOL, Mixed lineage kinase domain-like protein, Monobody 32
著者Meng, Y, Garnish, S.E, Koide, A, Koide, S, Czabotar, P.E, Murphy, J.M.
登録日2020-08-28
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Conformational interconversion of MLKL and disengagement from RIPK3 precede cell death by necroptosis.
Nat Commun, 12, 2021
8PGI
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BU of 8pgi by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 2984
分子名称: 7-[(1~{S})-1-[5-[(3-azanyl-3-methyl-azetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION
著者Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
登録日2023-06-18
公開日2024-07-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Crystal structure of the metallo-beta-lactamase VIM1 with 2984
To Be Published
6P0J
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BU of 6p0j by Molmil
Crystal structure of GDP-bound human RalA
分子名称: CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, Ras-related protein Ral-A
著者Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Meroueh, S.O.
登録日2019-05-17
公開日2020-03-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020
6AV6
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BU of 6av6 by Molmil
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine, ...
著者Li, H, Poulos, T.L.
登録日2017-09-01
公開日2018-07-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
8PGJ
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BU of 8pgj by Molmil
Crystal structure of the metallo-beta-lactamase VIM1 with 2985
分子名称: 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, DIMETHYL SULFOXIDE, ...
著者Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J.
登録日2023-06-18
公開日2024-07-10
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal structure of the metallo-beta-lactamase VIM1 with 2985
To Be Published

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件を2024-08-28に公開中

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