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4XDP
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Crystal structure of human KDM4C catalytic domain bound to tris
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
著者Swinger, K.K, Boriack-Sjodin, P.A.
登録日2014-12-19
公開日2015-03-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening.
J Biomol Screen, 20, 2015
4XDO
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BU of 4xdo by Molmil
Crystal structure of human KDM4C catalytic domain with OGA
分子名称: 1,2-ETHANEDIOL, FE (III) ION, Lysine-specific demethylase 4C, ...
著者Swinger, K.K, Boriack-Sjodin, P.A.
登録日2014-12-19
公開日2015-03-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening.
J Biomol Screen, 20, 2015
4X2Q
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BU of 4x2q by Molmil
Crystal Structure of Human Aldehyde Dehydrogenase, ALDH1a2
分子名称: NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Retinal dehydrogenase 2
著者Stenkamp, R.E, Le Trong, I, Amory, J.K, Paik, J, Goldstein, A.S.
登録日2014-11-26
公開日2015-12-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Synthesis and In Vitro Testing of Bisdichloroacetyldiamine Analogs for Use as a Reversible Male Contraceptive
To Be Published
7UUU
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BU of 7uuu by Molmil
First bromodomain of BRDT liganded with compound 2c
分子名称: 1,2-ETHANEDIOL, Bromodomain testis-specific protein, prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
著者Schonbrunn, E, Chan, A.
登録日2022-04-29
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Arch Pharm, 355, 2022
3X1T
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BU of 3x1t by Molmil
Crystal structure of nucleosome core particle consisting of mouse testis specific histone variants H2aa and H2ba
分子名称: CHLORIDE ION, DNA (146-MER), Histone H2A, ...
著者Sivaraman, P, Kumarevel, T.S.
登録日2014-11-27
公開日2015-09-23
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.808 Å)
主引用文献Structural and functional analyses of nucleosome complexes with mouse histone variants TH2a and TH2b, involved in reprogramming
Biochem.Biophys.Res.Commun., 464, 2015
7UBO
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BU of 7ubo by Molmil
Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor CCD-956
分子名称: Bromodomain testis-specific protein, DIMETHYL SULFOXIDE, N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide
著者Ta, H.M, Modukuri, R.K, Yu, Z, Tan, Z, Matzuk, M.M, Kim, C.
登録日2022-03-15
公開日2022-06-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Discovery of potent BET bromodomain 1 stereoselective inhibitors using DNA-encoded chemical library selections.
Proc.Natl.Acad.Sci.USA, 119, 2022
6XU6
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BU of 6xu6 by Molmil
Drosophila melanogaster Testis 80S ribosome
分子名称: 18S ribosomal RNA, 28S ribosomal RNA, 2S ribosomal RNA, ...
著者Hopes, T, Agapiou, M, Norris, K, McCarthy, C.G.P, OConnell, M.J, Fontana, J, Aspden, J.L.
登録日2020-01-17
公開日2021-07-28
最終更新日2022-12-21
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Ribosome heterogeneity in Drosophila melanogaster gonads through paralog-switching.
Nucleic Acids Res., 50, 2022
6XU7
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BU of 6xu7 by Molmil
Drosophila melanogaster Testis polysome ribosome
分子名称: 18S ribosomal RNA, 28S ribosomal RNA, 2S ribosomal RNA, ...
著者Hopes, T, Agapiou, M, Norris, K, McCarthy, C.G.P, OConnell, M.J, Fontana, J, Aspden, J.L.
登録日2020-01-17
公開日2021-07-28
最終更新日2022-12-21
実験手法ELECTRON MICROSCOPY (4.9 Å)
主引用文献Ribosome heterogeneity in Drosophila melanogaster gonads through paralog-switching.
Nucleic Acids Res., 50, 2022
4C7J
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BU of 4c7j by Molmil
11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor
分子名称: 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J.
登録日2013-09-23
公開日2014-09-03
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
4C7K
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11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor
分子名称: 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J.
登録日2013-09-23
公開日2014-03-05
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
5R87
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BU of 5r87 by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA
分子名称: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8L
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BU of 5r8l by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA
分子名称: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R93
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PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.489 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9K
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BU of 5r9k by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a in complex with MAP kinase p38-alpha
分子名称: 2,3-dihydro-1-benzoxepine-5-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.498 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5RA2
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BU of 5ra2 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09036b in complex with MAP kinase p38-alpha
分子名称: 1-(3-methylpyridin-2-yl)-1,4-diazepane, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8D
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BU of 5r8d by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA
分子名称: 2-(trifluoromethyl)pyrimidine-5-carboxamide, Interleukin-1 beta, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8V
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BU of 5r8v by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.479 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9A
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BU of 5r9a by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha
分子名称: 4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9Q
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BU of 5r9q by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha
分子名称: 1-phenylmethoxyurea, CHLORIDE ION, Mitogen-activated protein kinase 14, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.645 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5RA5
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BU of 5ra5 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha
分子名称: (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8J
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BU of 5r8j by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA
分子名称: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8Z
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BU of 5r8z by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N01381c in complex with MAP kinase p38-alpha
分子名称: 6-methoxypyridine-3-carbothioamide, ACETATE ION, CHLORIDE ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9E
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BU of 5r9e by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13693a in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.775 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9U
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BU of 5r9u by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13475a in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 14, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5RA8
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BU of 5ra8 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05711b in complex with MAP kinase p38-alpha
分子名称: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020

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