7K4H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k4h by Molmil](/molmil-images/mine/7k4h) | Human Arginase 1 in complex with compound 04. | 分子名称: | 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L. | 登録日 | 2020-09-15 | 公開日 | 2021-12-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
7K4J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k4j by Molmil](/molmil-images/mine/7k4j) | Human Arginase 1 in complex with compound 51. | 分子名称: | 3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L. | 登録日 | 2020-09-15 | 公開日 | 2021-12-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
7K4G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k4g by Molmil](/molmil-images/mine/7k4g) | Human Arginase 1 in complex with compound 01. | 分子名称: | 3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L. | 登録日 | 2020-09-15 | 公開日 | 2021-12-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
7K4K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k4k by Molmil](/molmil-images/mine/7k4k) | Human Arginase 1 in complex with compound 52. | 分子名称: | 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | 著者 | Palte, R.L. | 登録日 | 2020-09-15 | 公開日 | 2021-12-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
7QBM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qbm by Molmil](/molmil-images/mine/7qbm) | Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 | 分子名称: | ACETATE ION, Cathepsin K, MAGNESIUM ION, ... | 著者 | Benysek, J, Busa, M, Mares, M. | 登録日 | 2021-11-19 | 公開日 | 2022-01-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem, 37, 2022
|
|
7QBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qbo by Molmil](/molmil-images/mine/7qbo) | Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | 分子名称: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | 著者 | Benysek, J, Busa, M, Mares, M. | 登録日 | 2021-11-19 | 公開日 | 2022-01-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem, 37, 2022
|
|
6VHG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vhg by Molmil](/molmil-images/mine/6vhg) | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | 分子名称: | 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine, ACETATE ION, CHLORIDE ION, ... | 著者 | Lee, C.C, Spraggon, G. | 登録日 | 2020-01-09 | 公開日 | 2020-02-26 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.303 Å) | 主引用文献 | Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma. Acs Med.Chem.Lett., 11, 2020
|
|
6AX1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ax1 by Molmil](/molmil-images/mine/6ax1) | Structure of human monoacylglycerol lipase bound to a covalent inhibitor | 分子名称: | 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate, GLYCEROL, Monoglyceride lipase | 著者 | Pandit, J. | 登録日 | 2017-09-06 | 公開日 | 2017-12-27 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Azetidine and Piperidine Carbamates as Efficient, Covalent Inhibitors of Monoacylglycerol Lipase. J. Med. Chem., 60, 2017
|
|
5OEW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oew by Molmil](/molmil-images/mine/5oew) | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with glutamate and positive allosteric modulator BPAM538 | 分子名称: | 4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, GLUTAMIC ACID, ... | 著者 | Larsen, A.P, Frydenvang, K.A, Kastrup, J.S. | 登録日 | 2017-07-10 | 公開日 | 2018-01-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | 7-Phenoxy-Substituted 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides as Positive Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Nanomolar Potency. J. Med. Chem., 61, 2018
|
|
8GB6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gb6 by Molmil](/molmil-images/mine/8gb6) | |
8GB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gb7 by Molmil](/molmil-images/mine/8gb7) | |
8GB5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gb5 by Molmil](/molmil-images/mine/8gb5) | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 25F9 | 分子名称: | 25F9 Heavy chain, 25F9 Light chain, BICINE, ... | 著者 | Yuan, M, Zhu, X, Wilson, I.A. | 登録日 | 2023-02-24 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | 主引用文献 | Broadly neutralizing antibodies against sarbecoviruses generated by immunization of macaques with an AS03-adjuvanted COVID-19 vaccine. Sci Transl Med, 15, 2023
|
|
6MX0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mx0 by Molmil](/molmil-images/mine/6mx0) | Crystal structure of human STING apoprotein (G230A, H232R, R293Q) | 分子名称: | CALCIUM ION, Stimulator of interferon genes protein | 著者 | Lesburg, C.A, Siu, T, Ho, T. | 登録日 | 2018-10-30 | 公開日 | 2018-12-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
|
|
5TX5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tx5 by Molmil](/molmil-images/mine/5tx5) | Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | 分子名称: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | 著者 | Campobasso, N, Ward, P, Thrope, J. | 登録日 | 2016-11-15 | 公開日 | 2017-07-05 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | 主引用文献 | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases. J. Med. Chem., 60, 2017
|
|
6G6W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6g6w by Molmil](/molmil-images/mine/6g6w) | HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976 | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide | 著者 | Segarra, V, Hernandez, B, Jestel, A, Mortel, M, Nagel, S. | 登録日 | 2018-04-03 | 公開日 | 2018-11-07 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | 主引用文献 | Discovery of a Novel Inhaled PI3K delta Inhibitor for the Treatment of Respiratory Diseases. J. Med. Chem., 61, 2018
|
|
6MX3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mx3 by Molmil](/molmil-images/mine/6mx3) | Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1 | 分子名称: | (3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid, CALCIUM ION, Stimulator of interferon genes protein | 著者 | Lesburg, C.A, Siu, T, Ho, T. | 登録日 | 2018-10-30 | 公開日 | 2018-12-19 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.362 Å) | 主引用文献 | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
|
|
6MXE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mxe by Molmil](/molmil-images/mine/6mxe) | Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 18 | 分子名称: | CALCIUM ION, Stimulator of interferon genes protein, [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid | 著者 | Lesburg, C.A, Siu, T, Ho, T. | 登録日 | 2018-10-30 | 公開日 | 2018-12-19 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | 主引用文献 | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
|
|
5VVD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vvd by Molmil](/molmil-images/mine/5vvd) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)benzonitrile | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-05-19 | 公開日 | 2017-08-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
|
|
5VVB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vvb by Molmil](/molmil-images/mine/5vvb) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-05-19 | 公開日 | 2017-08-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
|
|
5VVC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vvc by Molmil](/molmil-images/mine/5vvc) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | 著者 | Chreifi, G, Li, H, Poulos, T.L. | 登録日 | 2017-05-19 | 公開日 | 2017-08-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
|
|
4V6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4v6d by Molmil](/molmil-images/mine/4v6d) | Crystal structure of the E. coli 70S ribosome in an intermediate state of ratcheting | 分子名称: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | 著者 | Zhang, W, Dunkle, J.A, Cate, J.H.D. | 登録日 | 2009-06-27 | 公開日 | 2014-07-09 | 最終更新日 | 2014-12-10 | 実験手法 | X-RAY DIFFRACTION (3.814 Å) | 主引用文献 | Structures of the ribosome in intermediate States of ratcheting. Science, 325, 2009
|
|
4V6E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4v6e by Molmil](/molmil-images/mine/4v6e) | Crystal structure of the E. coli 70S ribosome in an intermediate state of ratcheting | 分子名称: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | 著者 | Zhang, W, Dunkle, J.A, Cate, J.H.D. | 登録日 | 2009-06-28 | 公開日 | 2014-07-09 | 最終更新日 | 2014-12-10 | 実験手法 | X-RAY DIFFRACTION (3.712 Å) | 主引用文献 | Structures of the ribosome in intermediate States of ratcheting. Science, 325, 2009
|
|
6B1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b1j by Molmil](/molmil-images/mine/6b1j) | Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by soaking | 分子名称: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, 1,2-ETHANEDIOL, CITRIC ACID, ... | 著者 | van den Akker, F, Nguyen, N.Q. | 登録日 | 2017-09-18 | 公開日 | 2018-08-01 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234. J. Med. Chem., 61, 2018
|
|
6B1F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b1f by Molmil](/molmil-images/mine/6b1f) | Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by soaking | 分子名称: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, 1,2-ETHANEDIOL, CITRIC ACID, ... | 著者 | van den Akker, F, Nguyen, N.Q. | 登録日 | 2017-09-18 | 公開日 | 2018-08-01 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234. J. Med. Chem., 61, 2018
|
|
6B1H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b1h by Molmil](/molmil-images/mine/6b1h) | Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by co-crystallization | 分子名称: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, ACETATE ION, CHLORIDE ION, ... | 著者 | van den Akker, F, Nhuyen, N.Q. | 登録日 | 2017-09-18 | 公開日 | 2018-08-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234. J. Med. Chem., 61, 2018
|
|