3SW2
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![BU of 3sw2 by Molmil](/molmil-images/mine/3sw2) | X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide | 分子名称: | 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X, ... | 著者 | Klei, H.E. | 登録日 | 2011-07-13 | 公開日 | 2011-11-16 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | 主引用文献 | Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3JQD
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![BU of 3jqd by Molmil](/molmil-images/mine/3jqd) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (DX7) | 分子名称: | 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Tulloch, L.B, Hunter, W.N. | 登録日 | 2009-09-06 | 公開日 | 2009-12-08 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases. J.Med.Chem., 53, 2010
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2YZ3
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![BU of 2yz3 by Molmil](/molmil-images/mine/2yz3) | Crystallographic Investigation of Inhibition Mode of the VIM-2 Metallo-beta-lactamase from Pseudomonas aeruginosa with Mercaptocarboxylate Inhibitor | 分子名称: | (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID, Metallo-beta-lactamase, SULFATE ION, ... | 著者 | Yamaguchi, Y, Yamagata, Y, Arakawa, Y, Kurosaki, H. | 登録日 | 2007-05-02 | 公開日 | 2008-03-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Crystallographic investigation of the inhibition mode of a VIM-2 metallo-beta-lactamase from Pseudomonas aeruginosa by a mercaptocarboxylate inhibitor. J.Med.Chem., 50, 2007
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3JQA
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4GSY
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![BU of 4gsy by Molmil](/molmil-images/mine/4gsy) | |
3JQB
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![BU of 3jqb by Molmil](/molmil-images/mine/3jqb) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one (DX6) | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Tulloch, L.B, Hunter, W.N. | 登録日 | 2009-09-06 | 公開日 | 2009-12-08 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases. J.Med.Chem., 53, 2010
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4HDC
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4HE9
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![BU of 4he9 by Molmil](/molmil-images/mine/4he9) | Crystal Structure of HIV-1 protease mutants I54M complexed with inhibitor GRL-0519 | 分子名称: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, HIV-1 protease, ... | 著者 | Shen, C.H, Zhang, H, Weber, I.T. | 登録日 | 2012-10-03 | 公開日 | 2013-08-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease. J.Med.Chem., 56, 2013
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4GS9
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![BU of 4gs9 by Molmil](/molmil-images/mine/4gs9) | Crystal structure of the high affinity heterodimer of HIF2 alpha and ARNT C-terminal PAS domains in complex with an inactive benzoxadiazole antagonist | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1, ... | 著者 | Scheuermann, T.H, Gardner, K.H. | 登録日 | 2012-08-27 | 公開日 | 2013-04-03 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Development of Inhibitors of the PAS-B Domain of the HIF-2 alpha Transcription Factor J.Med.Chem., 56, 2013
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3HYF
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![BU of 3hyf by Molmil](/molmil-images/mine/3hyf) | Crystal structure of HIV-1 RNase H p15 with engineered E. coli loop and active site inhibitor | 分子名称: | 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid, ACETATE ION, GLYCEROL, ... | 著者 | Lansdon, E.B, Kirschberg, T.A. | 登録日 | 2009-06-22 | 公開日 | 2009-10-20 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | RNase H active site inhibitors of human immunodeficiency virus type 1 reverse transcriptase: design, biochemical activity, and structural information. J.Med.Chem., 52, 2009
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3I6O
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![BU of 3i6o by Molmil](/molmil-images/mine/3i6o) | Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate, GLYCEROL, IODIDE ION, ... | 著者 | Chumanevich, A.A, Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T. | 登録日 | 2009-07-07 | 公開日 | 2009-09-29 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance. J.Med.Chem., 52, 2009
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3JWF
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![BU of 3jwf by Molmil](/molmil-images/mine/3jwf) | Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP113A) | 分子名称: | (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Anderson, A.C, Beierlein, J.M, Karri, N.G. | 登録日 | 2009-09-18 | 公開日 | 2010-09-29 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | Targeted Mutations in Bacillus anthracis Dihydrofolate Reductase Condense Complex Structure-Activity Relationships J.Med.Chem., 2010
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3RLP
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![BU of 3rlp by Molmil](/molmil-images/mine/3rlp) | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine | 分子名称: | 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha, PHOSPHATE ION | 著者 | Kung, P.-P, Sinnema, P.-J, Richardson, P, Hickey, M.J, Gajiwala, K.S, Wang, F, Huang, B, McClellan, G, Wang, J, Maegley, K, Bergqvist, S, Mehta, P.P, Kania, R. | 登録日 | 2011-04-20 | 公開日 | 2011-06-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone. Bioorg.Med.Chem.Lett., 21, 2011
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4J1Z
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3SHE
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![BU of 3she by Molmil](/molmil-images/mine/3she) | Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series | 分子名称: | MAP kinase-activated protein kinase 3, N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide | 著者 | Oubrie, A, Kazemier, B. | 登録日 | 2011-06-16 | 公開日 | 2011-12-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series. Bioorg.Med.Chem.Lett., 22, 2012
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2YKI
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![BU of 2yki by Molmil](/molmil-images/mine/2yki) | Tricyclic series of Hsp90 inhibitors | 分子名称: | 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Dupuy, A, Vallee, F. | 登録日 | 2011-05-27 | 公開日 | 2011-10-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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4HW2
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4HW4
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![BU of 4hw4 by Molmil](/molmil-images/mine/4hw4) | |
3TDC
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![BU of 3tdc by Molmil](/molmil-images/mine/3tdc) | Crystal Structure of Human Acetyl-CoA carboxylase 2 | 分子名称: | 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea, Acetyl-CoA carboxylase 2 variant | 著者 | Dougan, D.R, Mol, C.D. | 登録日 | 2011-08-10 | 公開日 | 2011-10-12 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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4HW3
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3TAM
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![BU of 3tam by Molmil](/molmil-images/mine/3tam) | |
4JMI
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![BU of 4jmi by Molmil](/molmil-images/mine/4jmi) | |
2YKE
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![BU of 2yke by Molmil](/molmil-images/mine/2yke) | Tricyclic series of Hsp90 inhibitors | 分子名称: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide | 著者 | Dupuy, A, Vallee, F. | 登録日 | 2011-05-26 | 公開日 | 2011-10-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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2YK2
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![BU of 2yk2 by Molmil](/molmil-images/mine/2yk2) | Tricyclic series of Hsp90 inhibitors | 分子名称: | 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one, 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Dupuy, A, Vallee, F. | 登録日 | 2011-05-25 | 公開日 | 2011-10-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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2YJX
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![BU of 2yjx by Molmil](/molmil-images/mine/2yjx) | Tricyclic series of Hsp90 inhibitors | 分子名称: | 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Dupuy, A, Vallee, F. | 登録日 | 2011-05-24 | 公開日 | 2011-10-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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