2XC0
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![BU of 2xc0 by Molmil](/molmil-images/mine/2xc0) | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | 著者 | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | 登録日 | 2010-04-15 | 公開日 | 2010-08-04 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate. Bioorg.Med.Chem., 20, 2010
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2XBV
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![BU of 2xbv by Molmil](/molmil-images/mine/2xbv) | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | 著者 | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | 登録日 | 2010-04-15 | 公開日 | 2010-08-04 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate. Bioorg.Med.Chem., 20, 2010
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2XNV
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![BU of 2xnv by Molmil](/molmil-images/mine/2xnv) | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | 分子名称: | 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE, SOLUBLE ACETYLCHOLINE RECEPTOR | 著者 | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | 登録日 | 2010-08-06 | 公開日 | 2011-08-24 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors. Bioorg.Med.Chem., 19, 2011
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2XNT
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![BU of 2xnt by Molmil](/molmil-images/mine/2xnt) | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | 分子名称: | (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE, BROMIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR | 著者 | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | 登録日 | 2010-08-06 | 公開日 | 2011-08-24 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.21 Å) | 主引用文献 | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors. Bioorg.Med.Chem., 19, 2011
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2XTK
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![BU of 2xtk by Molmil](/molmil-images/mine/2xtk) | |
4UUH
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![BU of 4uuh by Molmil](/molmil-images/mine/4uuh) | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | 分子名称: | 1,2-ETHANEDIOL, 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ... | 著者 | Oliver, A.W, Rajasekaran, M.B, Pearl, L.H. | 登録日 | 2014-07-28 | 公開日 | 2015-07-08 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | 主引用文献 | Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1- Ones as Potent and Selective Tankyrase Inhibitors Medchemcommm, 6, 2015
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4UW1
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![BU of 4uw1 by Molmil](/molmil-images/mine/4uw1) | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | 分子名称: | 1,2-ETHANEDIOL, 3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one, GLYCEROL, ... | 著者 | Oliver, A.W, Rajasekaran, M.B, Pearl, L.H. | 登録日 | 2014-08-08 | 公開日 | 2015-07-08 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (3.37 Å) | 主引用文献 | Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1-Ones as Potent and Selective Tankyrase Inhibitors Medchemcommm, 6, 2015
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6TTV
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![BU of 6ttv by Molmil](/molmil-images/mine/6ttv) | Crystal structure of the human METTL3-METTL14 complex bound to Compound 3 (ASI_M3M_138) | 分子名称: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | 登録日 | 2019-12-30 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem, 15, 2020
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6TTW
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![BU of 6ttw by Molmil](/molmil-images/mine/6ttw) | Crystal structure of the human METTL3-METTL14 complex bound to Compound 4 (ASI_M3M_047) | 分子名称: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-piperidin-4-yl-oxolane-2-carboxamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | 登録日 | 2019-12-30 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem, 15, 2020
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6TTT
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![BU of 6ttt by Molmil](/molmil-images/mine/6ttt) | Crystal structure of the human METTL3-METTL14 complex bound to Compound 2 (ASI_M3M_140) | 分子名称: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | 登録日 | 2019-12-30 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem, 15, 2020
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6TTX
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![BU of 6ttx by Molmil](/molmil-images/mine/6ttx) | Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ASI_M3M_051) | 分子名称: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-(piperidin-4-ylmethyl)oxolane-2-carboxamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | 登録日 | 2019-12-30 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem, 15, 2020
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6TTP
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![BU of 6ttp by Molmil](/molmil-images/mine/6ttp) | Crystal structure of the human METTL3-METTL14 complex bound to Compound 1/Adenosine (DHU_M3M_023) | 分子名称: | ACETATE ION, ADENOSINE, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | 登録日 | 2019-12-30 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem, 15, 2020
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6TU1
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![BU of 6tu1 by Molmil](/molmil-images/mine/6tu1) | Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ASI_M3M_091) | 分子名称: | (2~{R},3~{R},4~{R},5~{R})-2-[(6-aminopurin-9-yl)methyl]-5-azanyl-oxane-3,4-diol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | 登録日 | 2019-12-31 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Small-Molecule Inhibitors of METTL3, the Major Human Epitranscriptomic Writer. Chemmedchem, 15, 2020
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6LYC
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![BU of 6lyc by Molmil](/molmil-images/mine/6lyc) | Crystal structure of the NOD SIRPa complex with D4-2 | 分子名称: | ACETIC ACID, D4-2, SIRPa of the NOD mouse strain | 著者 | Murata, Y, Matsuda, M, Nakagawa, A, Matozaki, T. | 登録日 | 2020-02-14 | 公開日 | 2020-07-01 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Macrocyclic Peptide-Mediated Blockade of the CD47-SIRP alpha Interaction as a Potential Cancer Immunotherapy. Cell Chem Biol, 27, 2020
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5WDJ
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![BU of 5wdj by Molmil](/molmil-images/mine/5wdj) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, CALCIUM ION, ... | 著者 | Khan, J.A. | 登録日 | 2017-07-05 | 公開日 | 2018-04-18 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Triazolopyrimidines identified as reversible myeloperoxidase inhibitors. Medchemcomm, 8, 2017
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7W1D
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![BU of 7w1d by Molmil](/molmil-images/mine/7w1d) | Crystal structure of Klebsiella pneumoniae K1 capsule-specific polysaccharide lyase in a C2 crystal form | 分子名称: | CARBONATE ION, CITRIC ACID, K1 LYASE | 著者 | Tu, I.F, Ko, T.P, Huang, K.F, Wu, S.H. | 登録日 | 2021-11-19 | 公開日 | 2022-05-18 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | 主引用文献 | Structural and biological insights into Klebsiella pneumoniae surface polysaccharide degradation by a bacteriophage K1 lyase: implications for clinical use. J.Biomed.Sci., 29, 2022
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7W1E
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![BU of 7w1e by Molmil](/molmil-images/mine/7w1e) | Crystal structure of Klebsiella pneumoniae K1 capsule-specific polysaccharide lyase in complex with products | 分子名称: | 2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid, 3-O-acetyl-6-deoxy-alpha-L-galactopyranose-(1-3)-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Tu, I.F, Huang, K.F, Wu, S.H. | 登録日 | 2021-11-19 | 公開日 | 2022-05-18 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Structural and biological insights into Klebsiella pneumoniae surface polysaccharide degradation by a bacteriophage K1 lyase: implications for clinical use. J.Biomed.Sci., 29, 2022
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7W1C
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![BU of 7w1c by Molmil](/molmil-images/mine/7w1c) | Crystal structure of Klebsiella pneumoniae K1 capsule-specific polysaccharide lyase in a P1 crystal form | 分子名称: | (2S)-2-hydroxybutanedioic acid, GLYCEROL, IMIDAZOLE, ... | 著者 | Tu, I.F, Huang, K.F, Wu, S.H. | 登録日 | 2021-11-19 | 公開日 | 2022-05-18 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Structural and biological insights into Klebsiella pneumoniae surface polysaccharide degradation by a bacteriophage K1 lyase: implications for clinical use. J.Biomed.Sci., 29, 2022
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5JFO
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![BU of 5jfo by Molmil](/molmil-images/mine/5jfo) | |
4B6H
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![BU of 4b6h by Molmil](/molmil-images/mine/4b6h) | |
1KYF
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![BU of 1kyf by Molmil](/molmil-images/mine/1kyf) | |
8F7U
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![BU of 8f7u by Molmil](/molmil-images/mine/8f7u) | Macrocyclic Plasmin Inhibitor | 分子名称: | (5S,8R,18S,21R)-N-{[4-(aminomethyl)phenyl]methyl}-21-[(benzenesulfonyl)amino]-3,11,20-trioxo-2,5,8,12,19-pentaazatetracyclo[21.2.2.2~5,8~.2~13,16~]hentriaconta-1(25),13,15,23,26,28-hexaene-18-carboxamide, Activation peptide, GLYCEROL, ... | 著者 | Guojie, W. | 登録日 | 2022-11-20 | 公開日 | 2023-02-08 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Synthesis and structural characterization of new macrocyclicplasmin inhibitors Chemmedchem, 2023
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8F7V
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![BU of 8f7v by Molmil](/molmil-images/mine/8f7v) | Macrocyclic plasmin inhibitor | 分子名称: | (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(benzenesulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide, GLYCEROL, Plasminogen, ... | 著者 | Guojie, W. | 登録日 | 2022-11-20 | 公開日 | 2023-02-08 | 最終更新日 | 2023-06-21 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Synthesis and structural characterization of new macrocyclicplasmin inhibitors Chemmedchem, 2023
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8B0B
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![BU of 8b0b by Molmil](/molmil-images/mine/8b0b) | Crystal structure of human heparanase in complex with covalent inhibitor VB151 | 分子名称: | (1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Armstrong, Z, Davies, G.J. | 登録日 | 2022-09-07 | 公開日 | 2022-12-28 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors. Chemmedchem, 18, 2023
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8B0C
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![BU of 8b0c by Molmil](/molmil-images/mine/8b0c) | Crystal structure of human heparanase in complex with covalent inhibitor VB158 | 分子名称: | (1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Heparanase 50 kDa subunit, ... | 著者 | Armstrong, Z, Davies, G. | 登録日 | 2022-09-07 | 公開日 | 2022-12-28 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors. Chemmedchem, 18, 2023
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