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5BWW
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BU of 5bww by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.82A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRROLIDINE AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-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 (1.82 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
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
5BWT
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BU of 5bwt by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.20A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRAZOLOPYRIMIDINONE FRAGMENT AND AN INTERNAL ALDIMINE LINKED PLP.
分子名称: 1,2-ETHANEDIOL, 5-ethyl-2-methyl-7-oxo-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 (2.2 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
5J72
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BU of 5j72 by Molmil
Cwp6 from Clostridium difficile
分子名称: CALCIUM ION, CHLORIDE ION, CITRIC ACID, ...
著者Renko, M, Usenik, A, Turk, D.
登録日2016-04-05
公開日2017-02-08
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The CWB2 Cell Wall-Anchoring Module Is Revealed by the Crystal Structures of the Clostridium difficile Cell Wall Proteins Cwp8 and Cwp6.
Structure, 25, 2017
5N8Y
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BU of 5n8y by Molmil
KaiCBA circadian clock backbone model based on a Cryo-EM density
分子名称: Circadian clock protein KaiA, Circadian clock protein KaiB, Circadian clock protein kinase KaiC
著者Schuller, J.M, Snijder, J, Loessl, P, Heck, A.J.R, Foerster, F.
登録日2017-02-24
公開日2017-03-29
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (4.7 Å)
主引用文献Structures of the cyanobacterial circadian oscillator frozen in a fully assembled state.
Science, 355, 2017
5IT6
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BU of 5it6 by Molmil
Galectin-related protein: an integral member of the network of chicken galectins
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Galectin-related protein, ...
著者Flores-Ibarra, A, Garcia-Caballero, G, Michalak, M, Bovin, N.V, Andre, S, Manning, J.C, Vertesy, S, Ruiz, F.M, Kaltner, H, Kopitz, J, Romero, A, Gabius, H.-J.
登録日2016-03-16
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.547 Å)
主引用文献Galectin-related protein: An integral member of the network of chicken galectins 1. From strong sequence conservation of the gene confined to vertebrates to biochemical characteristics of the chicken protein and its crystal structure.
Biochim.Biophys.Acta, 1860, 2016
5J6Q
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BU of 5j6q by Molmil
Cwp8 from Clostridium difficile
分子名称: CHLORIDE ION, Cell wall binding protein cwp8, SULFATE ION
著者Renko, M, Usenik, A, Turk, D.
登録日2016-04-05
公開日2017-02-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The CWB2 Cell Wall-Anchoring Module Is Revealed by the Crystal Structures of the Clostridium difficile Cell Wall Proteins Cwp8 and Cwp6.
Structure, 25, 2017
4Q6R
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BU of 4q6r by Molmil
Crystal structure of human sphingosine-1-phosphate lyase in complex with inhibitor 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
分子名称: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile, GLYCEROL, PHOSPHATE ION, ...
著者Srinivas, H.
登録日2014-04-23
公開日2014-05-21
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Orally Active 7-Substituted (4-Benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as Active-Site Inhibitors of Sphingosine 1-Phosphate Lyase for the Treatment of Multiple Sclerosis.
J.Med.Chem., 57, 2014
4RWZ
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BU of 4rwz by Molmil
Crystal structure of the antibiotic-resistance methyltransferase Kmr
分子名称: Putative rRNA methyltransferase
著者Savic, M.
登録日2014-12-08
公開日2015-03-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.801 Å)
主引用文献30S Subunit-Dependent Activation of the Sorangium cellulosum So ce56 Aminoglycoside Resistance-Conferring 16S rRNA Methyltransferase Kmr.
Antimicrob.Agents Chemother., 59, 2015
6YLC
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BU of 6ylc by Molmil
Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors
分子名称: 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile, Mitogen-activated protein kinase 6
著者Graedler, U.
登録日2020-04-07
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6YKY
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BU of 6yky by Molmil
Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors
分子名称: 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, Mitogen-activated protein kinase 6
著者Graedler, U.
登録日2020-04-06
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
8HKG
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BU of 8hkg by Molmil
Crystal structure of glycosidic hydrolase family 10 (GH10) xylanase XynA contains an additional proline-rich sequence in the C-terminus
分子名称: xylanase
著者Dong, R.Y, Tu, T.
登録日2022-11-26
公開日2023-02-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Effectiveness of ruminal xylanase with an extra proline-rich C-terminus on lignocellulosic biomass degradation.
Bioresour Technol, 372, 2023
8GHU
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BU of 8ghu by Molmil
Methyltransferase RmtC bound to the 30S ribosomal subunit
分子名称: 16S rRNA, 16S rRNA (guanine(1405)-N(7))-methyltransferase, 30S ribosomal protein S12, ...
著者Srinivas, P, Conn, G.L, Dunham, C.M.
登録日2023-03-12
公開日2023-04-12
最終更新日2024-06-19
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献30S subunit recognition and G1405 modification by the aminoglycoside-resistance 16S ribosomal RNA methyltransferase RmtC.
Biorxiv, 2023
6YLL
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BU of 6yll by Molmil
Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors
分子名称: Mitogen-activated protein kinase 6, ~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
著者Graedler, U.
登録日2020-04-07
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
4RX1
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BU of 4rx1 by Molmil
Crystal Structure of antibiotic-resistance methyltransferase Kmr
分子名称: GLYCEROL, IODIDE ION, Putative rRNA methyltransferase
著者Savic, M.
登録日2014-12-08
公開日2015-03-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.472 Å)
主引用文献30S Subunit-Dependent Activation of the Sorangium cellulosum So ce56 Aminoglycoside Resistance-Conferring 16S rRNA Methyltransferase Kmr.
Antimicrob.Agents Chemother., 59, 2015
5I5S
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BU of 5i5s by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.06A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BENZISOXAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 2-(1,2-benzoxazol-3-yl)ethanoic acid, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.
登録日2016-02-15
公開日2016-03-23
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
5I5V
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BU of 5i5v by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.94A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIENOPYRIMIDINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2016-02-15
公開日2016-03-23
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
5I5T
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BU of 5i5t by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.31A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDROQUINOLINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide, 1,2-ETHANEDIOL, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2016-02-15
公開日2016-03-23
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
5I5Y
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BU of 5i5y by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.81A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH AN ARYL ACETATE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, Branched-chain-amino-acid aminotransferase, mitochondrial, ...
著者Somers, D.O.
登録日2016-02-15
公開日2016-03-23
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
5I60
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BU of 5i60 by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.12A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIARL AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: (2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid, 1,2-ETHANEDIOL, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2016-02-15
公開日2016-03-23
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
6SLG
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BU of 6slg by Molmil
HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364.
分子名称: (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ...
著者Breed, J, Phillips, C.
登録日2019-08-19
公開日2019-11-20
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC).
J.Med.Chem., 62, 2019
5CR5
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BU of 5cr5 by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.61A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIPHENYL PYRROLIDINE ETHER COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-07-22
公開日2015-08-12
最終更新日2015-09-02
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Discovery, SAR, and X-ray Binding Mode Study of BCATm Inhibitors from a Novel DNA-Encoded Library.
Acs Med.Chem.Lett., 6, 2015
5AE8
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BU of 5ae8 by Molmil
Crystal structure of mouse PI3 kinase delta in complex with GSK2269557
分子名称: 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N.
登録日2015-08-26
公開日2015-09-16
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
5AE9
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BU of 5ae9 by Molmil
Crystal structure of mouse PI3 kinase delta in complex with GSK2292767
分子名称: N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N.
登録日2015-08-26
公開日2015-09-16
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
7ZW8
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Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST
分子名称: Mast/stem cell growth factor receptor Kit, ~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
著者Graedler, U, Lammens, A.
登録日2022-05-19
公開日2023-02-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.119 Å)
主引用文献Identification of M4205─A Highly Selective Inhibitor of KIT Mutations for Treatment of Unresectable Metastatic or Recurrent Gastrointestinal Stromal Tumors.
J.Med.Chem., 66, 2023

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