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8QQ6
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BU of 8qq6 by Molmil
CRYSTAL STRUCTURE OF FVIIA IN COMPLEX WITH A BENZAMIDINE-BASED INHIBITOR
分子名称: 2-azanyl-~{N}-[[2-[2-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]amino]-1,3-oxazol-5-yl]phenyl]methyl]-~{N}-methyl-ethanamide, CALCIUM ION, CHLORIDE ION, ...
著者Schreuder, H.A, Liesum, A.
登録日2023-10-03
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Crystallography and molecular simulations capture S1 pocket collapse in allosteric regulation of factor VIIa and other serine proteases.
to be published
6Z48
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Crystal structure of Thrombin in complex with macrocycle X1vE
分子名称: 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide, SODIUM ION, Thrombin heavy chain, ...
著者Angelini, A, Habeshian, S, Heinis, C, Cendron, L.
登録日2020-05-23
公開日2022-06-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Synthesis and direct assay of large macrocycle diversities by combinatorial late-stage modification at picomole scale.
Nat Commun, 13, 2022
8ONU
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BU of 8onu by Molmil
Solution structure of thanatin analogue 7 in complex with LptAm(Ab)1.0
分子名称: Lipopolysaccharide export system protein LptA, Thanatin-like derivative
著者Oi, K.K, Moehle, K, Zerbe, O.
登録日2023-04-04
公開日2023-06-14
最終更新日2023-11-29
実験手法SOLUTION NMR
主引用文献Early Molecular Insights into Thanatin Analogues Binding to A. baumannii LptA.
Molecules, 28, 2023
7AOS
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BU of 7aos by Molmil
crystal structure of the RARalpha/RXRalpha ligand binding domain heterodimer in complex with a fragment of SRC1 coactivator
分子名称: 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid, 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID, GLYCEROL, ...
著者le Maire, A, Guee, L, Bourguet, W.
登録日2020-10-15
公開日2021-08-04
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structural Insights into the Interaction of the Intrinsically Disordered Co-activator TIF2 with Retinoic Acid Receptor Heterodimer (RXR/RAR).
J.Mol.Biol., 433, 2021
7APO
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BU of 7apo by Molmil
Crystal structure of RARalpha ligand binding domain in complex with a fragment of the TIF2 coactivator
分子名称: 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid, GLYCEROL, Nuclear receptor coactivator 2, ...
著者le Maire, A, Guee, L, Bourguet, W.
登録日2020-10-19
公開日2021-08-04
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Insights into the Interaction of the Intrinsically Disordered Co-activator TIF2 with Retinoic Acid Receptor Heterodimer (RXR/RAR).
J.Mol.Biol., 433, 2021
8P5P
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BU of 8p5p by Molmil
Structure of TECPR1 N-terminal DysF domain
分子名称: GLYCEROL, Tectonin beta-propeller repeat-containing protein 1
著者Boyle, K.B, Elliott, P.R, Randow, F.
登録日2023-05-24
公開日2023-07-19
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献TECPR1 conjugates LC3 to damaged endomembranes upon detection of sphingomyelin exposure.
Embo J., 42, 2023
6HTE
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Sulfolobus solfataricus Tryptophan Synthase B2a
分子名称: DI(HYDROXYETHYL)ETHER, PYRIDOXAL-5'-PHOSPHATE, Tryptophan synthase beta chain 2
著者Fleming, J, Mayans, O, Bucher, R.
登録日2018-10-04
公開日2018-11-21
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.961 Å)
主引用文献Evolutionary Morphing of Tryptophan Synthase: Functional Mechanisms for the Enzymatic Channeling of Indole.
J.Mol.Biol., 430, 2018
6HUL
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BU of 6hul by Molmil
Sulfolobus solfataricus Tryptophan Synthase AB Complex
分子名称: PHOSPHATE ION, PYRIDOXAL-5'-PHOSPHATE, SERINE, ...
著者Fleming, J.R, Mayans, O.
登録日2018-10-08
公開日2018-11-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Evolutionary Morphing of Tryptophan Synthase: Functional Mechanisms for the Enzymatic Channeling of Indole.
J.Mol.Biol., 430, 2018
4E4E
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BU of 4e4e by Molmil
Crystal Structure of the Y34F mutant of Saccharomyces cerevisiae Manganese Superoxide Dismutase
分子名称: MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial
著者Sheng, Y, Cascio, D, Valentine, J.S.
登録日2012-03-12
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Six-coordinate manganese(3+) in catalysis by yeast manganese superoxide dismutase.
Proc.Natl.Acad.Sci.USA, 109, 2012
7ZKR
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BU of 7zkr by Molmil
Human GABARAP in complex with stapled peptide Pen3-ortho
分子名称: CHLORIDE ION, Gamma-aminobutyric acid receptor-associated protein, ORTHO-XYLENE, ...
著者Ueffing, A, Brown, H, Willbold, D, Kritzer, J.A, Weiergraeber, O.H.
登録日2022-04-13
公開日2022-08-31
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Structure-Based Design of Stapled Peptides That Bind GABARAP and Inhibit Autophagy.
J.Am.Chem.Soc., 144, 2022
7ZL7
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BU of 7zl7 by Molmil
Human GABARAP in complex with stapled peptide Pen8-ortho
分子名称: CHLORIDE ION, Gamma-aminobutyric acid receptor-associated protein, ORTHO-XYLENE, ...
著者Ueffing, A, Brown, H, Willbold, D, Kritzer, J.A, Weiergraeber, O.H.
登録日2022-04-14
公開日2022-08-31
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Design of Stapled Peptides That Bind GABARAP and Inhibit Autophagy.
J.Am.Chem.Soc., 144, 2022
7QUI
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BU of 7qui by Molmil
Crystal structure of the N-terminal domain of Siglec-8 in complex with sulfonamide sialoside analogue
分子名称: (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-6-[(1~{R},2~{R})-3-(naphthalen-2-ylsulfonylamino)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid, Sialic acid-binding Ig-like lectin 8
著者Lenza, M.P, Oyenarte, I, Atxabal, U, Nycholat, C, Franconetti, A, Quintana, J.I, Delgado, S, Unione, L, Paulson, J, Jimenez-Barbero, J, Ereno-Orbea, J.
登録日2022-01-18
公開日2023-01-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.352 Å)
主引用文献Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody.
Jacs Au, 3, 2023
7QU6
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BU of 7qu6 by Molmil
Crystal structure of the N-terminal domain of Siglec-8
分子名称: Sialic acid-binding Ig-like lectin 8
著者Lenza, M.P, Atxabal, U, Nycholat, C.M, Oyenarte, I, Paulson, J.C, Franconetti, A, Quintana, J.I, Unione, L, Delgado, S, Jimenez-Barbero, J, Ereno-Orbea, J.
登録日2022-01-17
公開日2023-01-18
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody.
Jacs Au, 3, 2023
7QUH
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BU of 7quh by Molmil
Siglec-8 in complex with therapeutic Fab AK002.
分子名称: Sialic acid-binding Ig-like lectin 8, Sialic acid-binding immunoglobulin-type lectin
著者Lenza, M.P, Oyenarte, I, Jimenez Barbero, J, Ereno Orbea, J.
登録日2022-01-18
公開日2023-05-31
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.867 Å)
主引用文献Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody.
Jacs Au, 3, 2023
7R4S
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BU of 7r4s by Molmil
Crystal structure of PpSB1-LOV-I48T mutant (dark state)
分子名称: FLAVIN MONONUCLEOTIDE, Sensory box protein
著者Granzin, J, Batra-Safferling, R.
登録日2022-02-09
公開日2022-12-21
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Residue alterations within a conserved hydrophobic pocket influence light, oxygen, voltage photoreceptor dark recovery.
Photochem Photobiol Sci, 22, 2023
7R56
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Crystal structure of PpSB1-LOV-I48T mutant (light state)
分子名称: FLAVIN MONONUCLEOTIDE, Sensory box protein
著者Granzin, J, Batra-Safferling, R.
登録日2022-02-10
公開日2022-12-21
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Residue alterations within a conserved hydrophobic pocket influence light, oxygen, voltage photoreceptor dark recovery.
Photochem Photobiol Sci, 22, 2023
6TJ0
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BU of 6tj0 by Molmil
Crystal structure of the bacterial cellulose secretion regulator BcsE, residues 217-523, with bound c-di-GMP.
分子名称: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Bacterial cellulose synthesis subunit E, GLYCEROL
著者Zouhir, S, Abidi, W, Krasteva, P.V.
登録日2019-11-23
公開日2020-07-29
最終更新日2020-08-26
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure and Multitasking of the c-di-GMP-Sensing Cellulose Secretion Regulator BcsE.
Mbio, 11, 2020
8BJK
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BU of 8bjk by Molmil
X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor CPD11352
分子名称: Histone deacetylase 6, POTASSIUM ION, ZINC ION, ...
著者Barinka, C, Motlova, L, Pavlicek, J.
登録日2022-11-04
公開日2023-09-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Comprehensive Mechanistic View of the Hydrolysis of Oxadiazole-Based Inhibitors by Histone Deacetylase 6 (HDAC6).
Acs Chem.Biol., 18, 2023
5N2P
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Sulfolobus solfataricus Tryptophan Synthase A
分子名称: CHLORIDE ION, TETRAETHYLENE GLYCOL, Tryptophan synthase alpha chain
著者Fleming, J, Mayans, O.
登録日2017-02-08
公開日2018-06-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.059 Å)
主引用文献Evolutionary Morphing of Tryptophan Synthase: Functional Mechanisms for the Enzymatic Channeling of Indole.
J.Mol.Biol., 430, 2018
5NZC
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BU of 5nzc by Molmil
A disulfide switch determines proteolytic resistance in the birch pollen allergen Bet v 2
分子名称: Profilin-2
著者Soh, W.T, Brandstetter, H.
登録日2017-05-12
公開日2017-10-25
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.999 Å)
主引用文献Two Distinct Conformations in Bet v 2 Determine Its Proteolytic Resistance to Cathepsin S.
Int J Mol Sci, 18, 2017
5NZB
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BU of 5nzb by Molmil
A disulfide switch determines proteolytic resistance in the birch pollen allergen Bet v 2
分子名称: Profilin-2
著者Soh, W.T, Brandstetter, H.
登録日2017-05-12
公開日2017-10-25
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.695 Å)
主引用文献Two Distinct Conformations in Bet v 2 Determine Its Proteolytic Resistance to Cathepsin S.
Int J Mol Sci, 18, 2017
4YTH
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BU of 4yth by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
分子名称: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide, Tyrosine-protein kinase JAK2
著者Ledeboer, M.W, Zuccola, H.J.
登録日2015-03-17
公開日2015-08-12
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4YTF
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BU of 4ytf by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
分子名称: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide, Tyrosine-protein kinase JAK2
著者Farmer, L, Ledeboer, M.W, Zuccola, H.J.
登録日2015-03-17
公開日2015-08-12
最終更新日2015-10-07
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
3R8R
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BU of 3r8r by Molmil
Transaldolase from Bacillus subtilis
分子名称: GLYCEROL, SULFATE ION, Transaldolase
著者Schneider, G, Sandalova, T, Samland, A.
登録日2011-03-24
公開日2012-02-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Conservation of structure and mechanism within the transaldolase enzyme family.
Febs J., 279, 2012
5A4R
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Crystal structure of a vitamin B12 trafficking protein
分子名称: METHYLMALONIC ACIDURIA AND HOMOCYSTINURIA TYPE D HOMOLOG, MITOCHONDRIAL
著者Kopec, J, Fitzpatrick, F, Froese, D.S, Velupillai, S, Nowak, R, Chalk, R, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Fowler, B, Baumgartner, M.R, Yue, W.W.
登録日2015-06-11
公開日2015-10-28
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structural Insights Into the Mmachc-Mmadhc Protein Complex Involved in Vitamin B12 Trafficking.
J.Biol.Chem., 290, 2015

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