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6T19
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BU of 6t19 by Molmil
Structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals soaked with DTT at pH 7
分子名称: SODIUM ION, Type-1Aa cytolytic delta-endotoxin
著者Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P.
登録日2019-10-03
公開日2020-10-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
6SYZ
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BU of 6syz by Molmil
Crystal structure of YTHDC1 with fragment 1 (DHU_DC1_141)
分子名称: SULFATE ION, YTH domain-containing protein 1, ~{N}-methylthieno[3,2-d]pyrimidin-4-amine
著者Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
登録日2019-10-01
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6T01
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BU of 6t01 by Molmil
Crystal structure of YTHDC1 with fragment 13 (DHU_DC1_153)
分子名称: 6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one, SULFATE ION, YTH domain-containing protein 1
著者Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
登録日2019-10-02
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6T0A
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BU of 6t0a by Molmil
Crystal structure of YTHDC1 with fragment 25 (PSI_DC1_005)
分子名称: (~{R})-azanyl(pyridin-3-yl)methanethiol, SULFATE ION, YTHDC1
著者Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
登録日2019-10-02
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6T0Y
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BU of 6t0y by Molmil
Crystal structure of YlmD from Geobacillus stearothermophilus
分子名称: Polyphenol oxidase, ZINC ION
著者Reikine, S, Modis, Y.
登録日2019-10-03
公開日2020-01-29
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献FAMIN Is a Multifunctional Purine Enzyme Enabling the Purine Nucleotide Cycle.
Cell, 180, 2020
5BPY
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BU of 5bpy by Molmil
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide
分子名称: 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide, Tyrosine-protein kinase BTK
著者Muckelbauer, J.K.
登録日2015-05-28
公開日2015-09-23
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
6SZM
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BU of 6szm by Molmil
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009
分子名称: 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, AMMONIUM ION, ...
著者Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2019-10-02
公開日2019-10-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
6T08
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BU of 6t08 by Molmil
Crystal structure of YTHDC1 with fragment 21 (DHU_DC1_131)
分子名称: SULFATE ION, YTHDC1, ~{N}-(1~{H}-imidazol-2-yl)thiophene-2-sulfonamide
著者Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
登録日2019-10-02
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6SZ2
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BU of 6sz2 by Molmil
Crystal structure of YTHDC1 with fragment 3 (DHU_DC1_149)
分子名称: SULFATE ION, YTH domain-containing protein 1, ~{N}-methyl-1,6-naphthyridin-4-amine
著者Bedi, R.K, Huang, D, Sledz, P, Caflisch, A.
登録日2019-10-01
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
6T14
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BU of 6t14 by Molmil
Native structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 7
分子名称: SODIUM ION, Type-1Aa cytolytic delta-endotoxin
著者Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P.
登録日2019-10-03
公開日2020-10-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
6T1C
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BU of 6t1c by Molmil
Structure of the C7S mutant of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 7
分子名称: SODIUM ION, Type-1Aa cytolytic delta-endotoxin
著者Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P.
登録日2019-10-03
公開日2020-10-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade.
Nat Commun, 11, 2020
6SWU
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BU of 6swu by Molmil
Crystal structure of the TPR domain of KLC1 in complex with an engineered high-affinity cargo peptide.
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI
著者Chegkazi, M.S, Steiner, R.A.
登録日2019-09-23
公開日2020-09-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.849 Å)
主引用文献Fragment-linking peptide design yields a high-affinity ligand for microtubule-based transport.
Cell Chem Biol, 28, 2021
6T6D
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BU of 6t6d by Molmil
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149
分子名称: 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE ION
著者Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N.
登録日2019-10-18
公開日2019-10-30
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
6TBZ
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BU of 6tbz by Molmil
Crystal structure of the MH1 domain of Smad5-Smad3 chimera construct bound to the GGCGC site
分子名称: DNA (5'-D(P*TP*GP*CP*AP*GP*GP*CP*GP*CP*GP*CP*CP*TP*GP*CP*A)-3'), Mothers against decapentaplegic homolog 5, ZINC ION
著者Pluta, R, Macias, M.J.
登録日2019-11-04
公開日2019-11-20
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.782 Å)
主引用文献Unveiling the dimer/monomer propensities of Smad MH1-DNA complexes.
Comput Struct Biotechnol J, 19, 2021
6TCE
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BU of 6tce by Molmil
Crystal structure of the GGCT site-bound MH1 domain of Smad5 containing a GGGS insertion in the Loop1
分子名称: DNA (5'-D(P*TP*GP*CP*AP*GP*GP*CP*TP*AP*GP*CP*CP*TP*GP*CP*A)-3'), Mothers against decapentaplegic homolog 5, ZINC ION
著者Pluta, R, Macias, M.J.
登録日2019-11-05
公開日2019-11-20
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.92 Å)
主引用文献Unveiling the dimer/monomer propensities of Smad MH1-DNA complexes.
Comput Struct Biotechnol J, 19, 2021
5BQ0
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BU of 5bq0 by Molmil
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide
分子名称: 1,2-ETHANEDIOL, 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide, DIMETHYL SULFOXIDE, ...
著者Muckelbauer, J.K.
登録日2015-05-28
公開日2015-09-23
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Bioorg.Med.Chem.Lett., 25, 2015
6TPX
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BU of 6tpx by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide
分子名称: 1,2-ETHANEDIOL, 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide, Bromodomain-containing protein 4
著者Chung, C.
登録日2019-12-15
公開日2020-01-15
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TQ2
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BU of 6tq2 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(4-(4-fluorophenyl)-1H-imidazol-5-yl)-1-methylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one, Bromodomain-containing protein 2, ...
著者Chung, C.
登録日2019-12-15
公開日2020-02-19
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TPZ
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BU of 6tpz by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4
著者Chung, C.
登録日2019-12-15
公開日2020-01-15
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6TQ1
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BU of 6tq1 by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one, Bromodomain-containing protein 2, ...
著者Chung, C.
登録日2019-12-15
公開日2020-01-15
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6U3K
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BU of 6u3k by Molmil
The crystal structure of 4-(pyridin-2-yl)benzoate-bound CYP199A4
分子名称: 4-(pyridin-2-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ...
著者Podgorski, M.N, Bruning, J.B, Bell, S.G.
登録日2019-08-21
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Biophysical Techniques for Distinguishing Ligand Binding Modes in Cytochrome P450 Monooxygenases.
Biochemistry, 59, 2020
6U3O
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BU of 6u3o by Molmil
JR51 DQ2-p.aeru-alpha2a complex
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MHC class II HLA-DQ-alpha chain, MHC class II HLA-DQ-beta-1, ...
著者Petersen, J, Rossjohn, J.
登録日2019-08-22
公開日2019-12-18
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.743 Å)
主引用文献T cell receptor cross-reactivity between gliadin and bacterial peptides in celiac disease.
Nat.Struct.Mol.Biol., 27, 2020
6U3N
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LS2.8/3.15 - DQ2-P.fluor-alpha1a complex
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, MHC class II HLA-DQ-alpha chain, MHC class II HLA-DQ-beta-1, ...
著者Petersen, J, Rossjohn, J.
登録日2019-08-22
公開日2019-12-18
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献T cell receptor cross-reactivity between gliadin and bacterial peptides in celiac disease.
Nat.Struct.Mol.Biol., 27, 2020
6U80
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BU of 6u80 by Molmil
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
分子名称: 5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide, WD repeat-containing protein 5
著者Zhao, B, Wang, F.
登録日2019-09-04
公開日2019-12-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
J.Med.Chem., 62, 2019
5BWV
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BU of 5bwv by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.86A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015

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