4YVE
 
 | | ROCK 1 bound to methoxyphenyl thiazole inhibitor | | 分子名称: | 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1 | | 著者 | Jacobs, M.D. | | 登録日 | 2015-03-19 | | 公開日 | 2015-06-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
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7BV9
 | | The NMR structure of the BEN domain from human NAC1 | | 分子名称: | Nucleus accumbens-associated protein 1 | | 著者 | Nagata, T, Kobayashi, N, Nakayama, N, Obayashi, E, Urano, T. | | 登録日 | 2020-04-09 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Nucleus Accumbens-Associated Protein 1 Binds DNA Directly through the BEN Domain in a Sequence-Specific Manner.
Biomedicines, 8, 2020
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7OR2
 | | Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 4) | | 分子名称: | 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, UDP-N-acetylenolpyruvoylglucosamine reductase | | 著者 | Acebron-Garcia de Eulate, M, Blundell, T.L, Kim, S.Y, Mendes, V, Abell, C. | | 登録日 | 2021-06-04 | | 公開日 | 2021-11-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery of Novel Inhibitors of Uridine Diphosphate- N -Acetylenolpyruvylglucosamine Reductase (MurB) from Pseudomonas aeruginosa , an Opportunistic Infectious Agent Causing Death in Cystic Fibrosis Patients.
J.Med.Chem., 65, 2022
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7OSQ
 | | Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18) | | 分子名称: | 5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, UDP-N-acetylenolpyruvoylglucosamine reductase | | 著者 | Acebron-Garcia de Eulate, M, Mayol-Llinas, J, Blundell, T.L, Kim, S.Y, Mendes, V, Abell, C. | | 登録日 | 2021-06-09 | | 公開日 | 2021-11-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Discovery of Novel Inhibitors of Uridine Diphosphate- N -Acetylenolpyruvylglucosamine Reductase (MurB) from Pseudomonas aeruginosa , an Opportunistic Infectious Agent Causing Death in Cystic Fibrosis Patients.
J.Med.Chem., 65, 2022
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1A46
 | | THROMBIN COMPLEXED WITH HIRUGEN AND A BETA-STRAND MIMETIC INHIBITOR | | 分子名称: | (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | | 著者 | St Charles, R, Matthews, J.H, Zhang, E, Tulinsky, A, Kahn, M. | | 登録日 | 1998-02-11 | | 公開日 | 1998-05-27 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
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1A5G
 | | HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN | | 分子名称: | (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | | 著者 | St Charles, R, Tulinsky, A, Kahn, M. | | 登録日 | 1998-02-16 | | 公開日 | 1998-05-27 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
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1B5G
 | | HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN | | 分子名称: | ALPHA-THROMBIN, HIRUGEN, SODIUM ION, ... | | 著者 | St Charles, R, Tulinsky, A, Kahn, M. | | 登録日 | 1998-03-05 | | 公開日 | 1998-05-27 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
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5EW3
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6SAF
 | | The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate | | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5, [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate | | 著者 | Feng, X, Sippel, C, Knaup, F, Bracher, A, Staibano, S, Romano, M.F, Hausch, F. | | 登録日 | 2019-07-16 | | 公開日 | 2019-12-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | A Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands.
J.Med.Chem., 63, 2020
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5KOQ
 | | Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | | 登録日 | 2016-07-01 | | 公開日 | 2016-11-02 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
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1ZVX
 | | Crystal structure of the complex between MMP-8 and a phosphonate inhibitor (R-enantiomer) | | 分子名称: | (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID, CALCIUM ION, Neutrophil collagenase, ... | | 著者 | Pochetti, G, Gavuzzo, E, Campestre, C, Agamennone, M, Tortorella, P, Consalvi, V, Gallina, C, Hiller, O, Tschesche, H, Tucker, P.A, Mazza, F. | | 登録日 | 2005-06-03 | | 公開日 | 2006-05-16 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates.
J.Med.Chem., 49, 2006
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1ZS0
 | | Crystal structure of the complex between MMP-8 and a phosphonate inhibitor (S-enantiomer) | | 分子名称: | (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Pochetti, G, Gavuzzo, E, Campestre, C, Agamennone, M, Tortorella, P, Consalvi, V, Gallina, C, Hiller, O, Tschesche, H, Tucker, P.A, Mazza, F. | | 登録日 | 2005-05-23 | | 公開日 | 2006-05-02 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates.
J.Med.Chem., 49, 2006
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3UDE
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1B | | 分子名称: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | | 著者 | Shaw, G, Shi, G, Ji, X. | | 登録日 | 2011-10-28 | | 公開日 | 2012-01-04 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.881 Å) | | 主引用文献 | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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3UD5
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1A | | 分子名称: | 1,2-ETHANEDIOL, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine | | 著者 | Shaw, G, Shi, G, Ji, X. | | 登録日 | 2011-10-27 | | 公開日 | 2012-01-04 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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1N0T
 | | X-ray structure of the GluR2 ligand-binding core (S1S2J) in complex with the antagonist (S)-ATPO at 2.1 A resolution. | | 分子名称: | (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID, ACETATE ION, Glutamate receptor 2, ... | | 著者 | Hogner, A, Greenwood, J.R, Liljefors, T, Lunn, M.-L, Egebjerg, J, Larsen, I.K, Gouaux, E, Kastrup, J.S. | | 登録日 | 2002-10-15 | | 公開日 | 2003-03-04 | | 最終更新日 | 2017-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Competitive antagonism of AMPA receptors by ligands of
different classes: crystal structure of ATPO bound to the
GluR2 ligand-binding core, in comparison with DNQX.
J.Med.Chem., 46, 2003
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1MIK
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1KWQ
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1KWR
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6G9P
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3UDV
 | | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1C | | 分子名称: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | | 著者 | Shaw, G, Shi, G, Ji, X. | | 登録日 | 2011-10-28 | | 公開日 | 2012-01-04 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties.
Bioorg.Med.Chem., 20, 2012
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5JYY
 | | Structure-based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-resistant Influenza Viruses | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-non-2-enon ic acid, CALCIUM ION, ... | | 著者 | Fu, L, Wu, Y, Bi, Y, Zhang, S, Lv, X, Qi, J, Li, Y, Lu, X, Yan, J, Gao, G.F, Li, X. | | 登録日 | 2016-05-15 | | 公開日 | 2016-06-29 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-Based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-Resistant Influenza Viruses
J.Med.Chem., 59, 2016
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1C1B
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GCA-186 | | 分子名称: | 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL, HIV-1 REVERSE TRANSCRIPTASE (A-CHAIN), HIV-1 REVERSE TRANSCRIPTASE (B-CHAIN) | | 著者 | Hopkins, A.L, Ren, J, Tanaka, H, Baba, B, Okamato, M, Stuart, D.I, Stammers, D.K. | | 登録日 | 1999-07-21 | | 公開日 | 2000-07-21 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design of MKC-442 (emivirine) analogues with improved activity against drug-resistant HIV mutants.
J.Med.Chem., 42, 1999
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1C1C
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH TNK-6123 | | 分子名称: | 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione, HIV-1 REVERSE TRANSCRIPTASE (A-CHAIN), HIV-1 REVERSE TRANSCRIPTASE (B-CHAIN) | | 著者 | Hopkins, A.L, Ren, J, Tanaka, H, Baba, M, Okamato, M, Stuart, D.I, Stammers, D.K. | | 登録日 | 1999-07-21 | | 公開日 | 2000-07-21 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design of MKC-442 (emivirine) analogues with improved activity against drug-resistant HIV mutants.
J.Med.Chem., 42, 1999
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5I29
 | | TAF1(2) bound to a pyrrolopyridone compound | | 分子名称: | CALCIUM ION, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1 | | 著者 | Tang, Y, Poy, F, Bellon, S.F. | | 登録日 | 2016-02-08 | | 公開日 | 2016-06-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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3I6Z
 | | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-saccharinohexyl-galanthamine | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide, ... | | 著者 | Lamba, D, Bartolucci, C. | | 登録日 | 2009-07-07 | | 公開日 | 2010-01-12 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives.
J.Med.Chem., 53, 2010
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