4RUX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rux by Molmil](/molmil-images/mine/4rux) | |
6LJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lj1 by Molmil](/molmil-images/mine/6lj1) | |
3V3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v3m by Molmil](/molmil-images/mine/3v3m) | Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor. | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | 著者 | Jacobs, J, Grum-Tokars, V, Zhou, Y, Turlington, M, Saldanha, S.A, Chase, P, Eggler, A, Dawson, E.S, Baez-Santos, Y.M, Tomar, S, Mielech, A.M, Baker, S.C, Lindsley, C.W, Hodder, P, Mesecar, A, Stauffer, S.R. | 登録日 | 2011-12-13 | 公開日 | 2013-01-16 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease. J.Med.Chem., 56, 2013
|
|
6LJ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lj2 by Molmil](/molmil-images/mine/6lj2) | Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer | 分子名称: | (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid, (1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid, HYDROXIDE ION, ... | 著者 | Zhang, H, Ma, G. | 登録日 | 2019-12-13 | 公開日 | 2020-12-16 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors. Bioorg.Med.Chem., 29, 2020
|
|
3VHE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vhe by Molmil](/molmil-images/mine/3vhe) | Crystal structure of human VEGFR2 kinase domain with a novel pyrrolopyrimidine inhibitor. | 分子名称: | 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea, Vascular endothelial growth factor receptor 2 | 著者 | Oguro, Y, Miyamoto, N, Okada, K, Takagi, T, Iwata, H, Awazu, Y, Miki, H, Hori, A, Kamiyama, K, Imanura, S. | 登録日 | 2011-08-24 | 公開日 | 2011-11-02 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Design, synthesis, and evaluation of 5-methyl-4-phenoxy-5H-pyrrolo[3,2-d]pyrimidine derivatives: novel VEGFR2 kinase inhibitors binding to inactive kinase conformation. Bioorg.Med.Chem., 18, 2010
|
|
3VJH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vjh by Molmil](/molmil-images/mine/3vjh) | Human PPAR GAMMA ligand binding domain in complex with JKPL35 | 分子名称: | (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid, Peroxisome proliferator-activated receptor gamma | 著者 | Tomioka, D, Kuwabara, N, Hashimoto, H, Sato, M, Shimizu, T. | 登録日 | 2011-10-20 | 公開日 | 2012-08-29 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Peroxisome proliferator-activated receptors (PPARs) have multiple binding points that accommodate ligands in various conformations: phenylpropanoic acid-type PPAR ligands bind to PPAR in different conformations, depending on the subtype. J.Med.Chem., 55, 2012
|
|
6LJ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lj5 by Molmil](/molmil-images/mine/6lj5) | |
6S4P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s4p by Molmil](/molmil-images/mine/6s4p) | The crystal structure of glycogen phosphorylase in complex with 13 | 分子名称: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | 著者 | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2019-06-28 | 公開日 | 2020-02-19 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|
6LJ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lj0 by Molmil](/molmil-images/mine/6lj0) | |
1NPA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1npa by Molmil](/molmil-images/mine/1npa) | crystal structure of HIV-1 protease-hup | 分子名称: | (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, POL polyprotein | 著者 | Smith III, A.B, Hirschmann, R, Pasternak, A, Yao, W, Sprengeler, P.A, Holloway, M.K, Kuo, L.C, Chen, Z, Darke, P.L, Schleif, W.A. | 登録日 | 2003-01-17 | 公開日 | 2004-01-27 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | An orally bioavailable pyrrolinone inhibitor of HIV-1 protease: computational analysis and X-ray crystal structure of the enzyme complex. J.MED.CHEM., 40, 1997
|
|
6LJ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lj6 by Molmil](/molmil-images/mine/6lj6) | |
6LJ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lj8 by Molmil](/molmil-images/mine/6lj8) | |
6LJ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lj4 by Molmil](/molmil-images/mine/6lj4) | |
6LIZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6liz by Molmil](/molmil-images/mine/6liz) | |
6LJ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lj7 by Molmil](/molmil-images/mine/6lj7) | |
3VJI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vji by Molmil](/molmil-images/mine/3vji) | Human PPAR gamma ligand binding domain in complex with JKPL53 | 分子名称: | (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid, Peroxisome proliferator-activated receptor gamma | 著者 | Tomioka, D, Kuwabara, N, Hashimoto, H, Sato, M, Shimizu, T. | 登録日 | 2011-10-20 | 公開日 | 2012-08-29 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | Peroxisome proliferator-activated receptors (PPARs) have multiple binding points that accommodate ligands in various conformations: phenylpropanoic acid-type PPAR ligands bind to PPAR in different conformations, depending on the subtype. J.Med.Chem., 55, 2012
|
|
6S51
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s51 by Molmil](/molmil-images/mine/6s51) | The crystal structure of glycogen phosphorylase in complex with 10 | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | 著者 | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2019-06-29 | 公開日 | 2020-02-19 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|
3VV6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vv6 by Molmil](/molmil-images/mine/3vv6) | Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one | 分子名称: | 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | 著者 | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2012-07-17 | 公開日 | 2012-10-24 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode J.Med.Chem., 55, 2012
|
|
6S4K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s4k by Molmil](/molmil-images/mine/6s4k) | The crystal structure of glycogen phosphorylase in complex with 12 | 分子名称: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | 著者 | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2019-06-28 | 公開日 | 2020-02-19 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|
8HUB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hub by Molmil](/molmil-images/mine/8hub) | AMP deaminase 2 in complex with an inhibitor | 分子名称: | 3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide, AMP deaminase 2, ZINC ION | 著者 | Adachi, T, Doi, S. | 登録日 | 2022-12-23 | 公開日 | 2023-01-18 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | 主引用文献 | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action. Bioorg.Med.Chem.Lett., 80, 2023
|
|
3VO3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vo3 by Molmil](/molmil-images/mine/3vo3) | Crystal Structure of the Kinase domain of Human VEGFR2 with imidazo[1,2-b]pyridazine derivative | 分子名称: | 1,2-ETHANEDIOL, N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide, Vascular endothelial growth factor receptor 2 | 著者 | Oki, H, Okada, K. | 登録日 | 2012-01-19 | 公開日 | 2013-03-06 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Discovery of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide (TAK-593), a highly potent VEGFR2 kinase inhibitor Bioorg.Med.Chem., 21, 2013
|
|
8HU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hu6 by Molmil](/molmil-images/mine/8hu6) | AMP deaminase 2 in complex with AMP | 分子名称: | ADENOSINE MONOPHOSPHATE, AMP deaminase 2, SULFATE ION, ... | 著者 | Adachi, T, Doi, S. | 登録日 | 2022-12-22 | 公開日 | 2023-01-18 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action. Bioorg.Med.Chem.Lett., 80, 2023
|
|
6S4O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s4o by Molmil](/molmil-images/mine/6s4o) | The crystal structure of glycogen phosphorylase in complex with 9 | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | 著者 | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2019-06-28 | 公開日 | 2020-02-19 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|
3VAP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vap by Molmil](/molmil-images/mine/3vap) | Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity | 分子名称: | 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium, Aurora kinase A | 著者 | Voss, M.E, Rainka, M.P, Fleming, M, Peterson, L.H, Belanger, D.B, Siddiqui, M.A, Hruza, A, Voigt, J, Basso, A.D, Gray, K. | 登録日 | 2011-12-29 | 公開日 | 2012-05-02 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity. Bioorg.Med.Chem.Lett., 22, 2012
|
|
6S4R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s4r by Molmil](/molmil-images/mine/6s4r) | The crystal structure of glycogen phosphorylase in complex with 11 | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | 著者 | Kyriakis, E, Papaioannou, O.S.E, Solovou, T.G.A, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2019-06-28 | 公開日 | 2020-02-19 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|