7WID
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![BU of 7wid by Molmil](/molmil-images/mine/7wid) | Crystal structure of Staphylococcus aureus ClpP in complex with ZG180 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | Deposit date: | 2022-01-03 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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7WGS
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![BU of 7wgs by Molmil](/molmil-images/mine/7wgs) | Structure of ClpP from Staphylococcus aureus in complex with (S)-ZG197 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2R)-butan-2-yl]-8-[(1S)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit | Authors: | Yang, C.-G, Gan, J.H. | Deposit date: | 2021-12-28 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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7WH5
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![BU of 7wh5 by Molmil](/molmil-images/mine/7wh5) | Crystal structure of human ClpP in complex with ZG180 | Descriptor: | (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | Deposit date: | 2021-12-29 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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7XBZ
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![BU of 7xbz by Molmil](/molmil-images/mine/7xbz) | Crystal structure of Staphylococcus aureus ClpP in complex with R-ZG197 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | Deposit date: | 2022-03-22 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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4N7X
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![BU of 4n7x by Molmil](/molmil-images/mine/4n7x) | |
7EOQ
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![BU of 7eoq by Molmil](/molmil-images/mine/7eoq) | |
7EOT
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7EOU
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![BU of 7eou by Molmil](/molmil-images/mine/7eou) | Structure of the human GluN1/GluN2A NMDA receptor in the glycine/glutamate/GNE-6901/9-AA bound state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, 9-AMINOACRIDINE, ... | Authors: | Wang, H, Zhu, S. | Deposit date: | 2021-04-22 | Release date: | 2021-06-30 | Last modified: | 2021-08-18 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Gating mechanism and a modulatory niche of human GluN1-GluN2A NMDA receptors. Neuron, 109, 2021
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7EOS
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7EOR
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![BU of 7eor by Molmil](/molmil-images/mine/7eor) | Structure of the human GluN1/GluN2A NMDA receptor in the glycine/glutamate/GNE-6901 bound state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, Glutamate receptor ionotropic, ... | Authors: | Wang, H, Zhu, S. | Deposit date: | 2021-04-22 | Release date: | 2021-06-30 | Last modified: | 2021-08-18 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Gating mechanism and a modulatory niche of human GluN1-GluN2A NMDA receptors. Neuron, 109, 2021
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4N7W
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![BU of 4n7w by Molmil](/molmil-images/mine/4n7w) | Crystal Structure of the sodium bile acid symporter from Yersinia frederiksenii | Descriptor: | CITRIC ACID, Transporter, sodium/bile acid symporter family, ... | Authors: | Zhou, X, Levin, E.J, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | Deposit date: | 2013-10-16 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Structural basis of the alternating-access mechanism in a bile acid transporter. Nature, 505, 2013
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5UKJ
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![BU of 5ukj by Molmil](/molmil-images/mine/5ukj) | The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Mamo, M. | Deposit date: | 2017-01-23 | Release date: | 2017-05-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors. J. Mol. Biol., 429, 2017
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5UK8
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![BU of 5uk8 by Molmil](/molmil-images/mine/5uk8) | The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR | Descriptor: | (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Mamo, M, Elling, R.A. | Deposit date: | 2017-01-20 | Release date: | 2017-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors. J. Mol. Biol., 429, 2017
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5UL1
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![BU of 5ul1 by Molmil](/molmil-images/mine/5ul1) | The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR | Descriptor: | 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Mamo, M. | Deposit date: | 2017-01-23 | Release date: | 2017-05-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors. J. Mol. Biol., 429, 2017
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8BJ8
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8BJ7
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4M9Z
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![BU of 4m9z by Molmil](/molmil-images/mine/4m9z) | Crystal structure of CED-4 bound CED-3 fragment | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CED-3 fragment, Cell death protein 4, ... | Authors: | Huang, W.J, Jinag, T.Y, Choi, W.Y, Wang, J.W, Shi, Y.G. | Deposit date: | 2013-08-15 | Release date: | 2013-10-23 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (3.405 Å) | Cite: | Mechanistic insights into CED-4-mediated activation of CED-3. Genes Dev., 27, 2013
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2JF0
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![BU of 2jf0 by Molmil](/molmil-images/mine/2jf0) | Mus musculus acetylcholinesterase in complex with tabun and Ortho-7 | Descriptor: | 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | Authors: | Ekstrom, F, Astot, C, Pang, Y.P. | Deposit date: | 2007-01-25 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes. Clin.Pharmacol.Ther., 82, 2007
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2JEY
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![BU of 2jey by Molmil](/molmil-images/mine/2jey) | Mus musculus acetylcholinesterase in complex with HLo-7 | Descriptor: | 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | Authors: | Ekstrom, F, Astot, C, Pang, Y.P. | Deposit date: | 2007-01-25 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes. Clin.Pharmacol.Ther., 82, 2007
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2JEZ
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![BU of 2jez by Molmil](/molmil-images/mine/2jez) | Mus musculus acetylcholinesterase in complex with tabun and HLo-7 | Descriptor: | 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | Authors: | Ekstrom, F, Astot, C, Pang, Y.P. | Deposit date: | 2007-01-25 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes. Clin.Pharmacol.Ther., 82, 2007
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8HAY
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![BU of 8hay by Molmil](/molmil-images/mine/8hay) | d4-bound btDPP4 | Descriptor: | (1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline, btDPP4 | Authors: | Hang, J, Jiang, C, Wang, K, Zhang, Z, Guo, F, Liu, J, Wang, G, Lei, X, Gonzalez, F, Qiao, J. | Deposit date: | 2022-10-27 | Release date: | 2023-07-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Microbial-host-isozyme analyses reveal microbial DPP4 as a potential antidiabetic target. Science, 381, 2023
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5ZAX
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![BU of 5zax by Molmil](/molmil-images/mine/5zax) | Crystal structure of thymidylate kinase in complex with ADP, TDP and TMP from thermus thermophilus HB8 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Chaudhary, S.K, Jeyakanthan, J, Sekar, K. | Deposit date: | 2018-02-09 | Release date: | 2018-12-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Insights into product release dynamics through structural analyses of thymidylate kinase. Int. J. Biol. Macromol., 123, 2018
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5X7J
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![BU of 5x7j by Molmil](/molmil-images/mine/5x7j) | Crystal structure of thymidylate kinase from thermus thermophilus HB8 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Chaudhary, S.K, Jeyakanthan, J, Sekar, K. | Deposit date: | 2017-02-27 | Release date: | 2018-03-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Insights into product release dynamics through structural analyses of thymidylate kinase. Int. J. Biol. Macromol., 123, 2019
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5ZB0
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![BU of 5zb0 by Molmil](/molmil-images/mine/5zb0) | Crystal structure of thymidylate kinase in complex with ADP and TDP from thermus thermophilus HB8 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Chaudhary, S.K, Jeyakanthan, J, Sekar, K. | Deposit date: | 2018-02-09 | Release date: | 2018-12-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Insights into product release dynamics through structural analyses of thymidylate kinase. Int. J. Biol. Macromol., 123, 2018
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5ZB4
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![BU of 5zb4 by Molmil](/molmil-images/mine/5zb4) | Crystal structure of thymidylate kinase in complex with ADP and TMP from thermus thermophilus HB8 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Chaudhary, S.K, Jeyakanthan, J, Sekar, K. | Deposit date: | 2018-02-09 | Release date: | 2018-12-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Insights into product release dynamics through structural analyses of thymidylate kinase. Int. J. Biol. Macromol., 123, 2018
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