4LSJ
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![BU of 4lsj by Molmil](/molmil-images/mine/4lsj) | Crystal Structure of the Glucocorticoid Receptor Ligand Binding Domain Bound to a Dibenzoxapine Sulfonamide | Descriptor: | D30 peptide, Glucocorticoid receptor, N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide | Authors: | Carson, M, Luz, J.G, Clawson, D, Coghlan, M. | Deposit date: | 2013-07-22 | Release date: | 2014-01-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Glucocorticoid receptor modulators informed by crystallography lead to a new rationale for receptor selectivity, function, and implications for structure-based design. J.Med.Chem., 57, 2014
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4CJX
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![BU of 4cjx by Molmil](/molmil-images/mine/4cjx) | The crystal structure of Trypanosoma brucei N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, C-1-TETRAHYDROFOLATE SYNTHASE, CYTOPLASMIC, ... | Authors: | Eadsforth, T.C, Hunter, W.N. | Deposit date: | 2013-12-23 | Release date: | 2015-02-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Characterization of 2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl Ureido Based Inhibitors of Trypanosoma Brucei Fold and Testing for Antiparasitic Activity. J.Med.Chem., 58, 2015
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6AGK
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![BU of 6agk by Molmil](/molmil-images/mine/6agk) | The structure of CH-II-77-tubulin complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, H, Arnst, K, Wang, Y, Miller, D, Li, W. | Deposit date: | 2018-08-13 | Release date: | 2019-08-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Activity Relationship Study of Novel 6-Aryl-2-benzoyl-pyridines as Tubulin Polymerization Inhibitors with Potent Antiproliferative Properties. J.Med.Chem., 63, 2020
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4DK5
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![BU of 4dk5 by Molmil](/molmil-images/mine/4dk5) | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | Descriptor: | 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-02-03 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases. J.Med.Chem., 55, 2012
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4FJZ
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![BU of 4fjz by Molmil](/molmil-images/mine/4fjz) | Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63 | Descriptor: | 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine], Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-06-12 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors J.Med.Chem., 55, 2012
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4FJY
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![BU of 4fjy by Molmil](/molmil-images/mine/4fjy) | Crystal structure of PI3K-gamma in complex with quinoline-indoline inhibitor 24f | Descriptor: | 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-06-12 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors J.Med.Chem., 55, 2012
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6N80
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![BU of 6n80 by Molmil](/molmil-images/mine/6n80) | S. aureus ClpP bound to anti-4a | Descriptor: | ATP-dependent Clp protease proteolytic subunit, N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide | Authors: | Lee, R.E, Griffith, E.C. | Deposit date: | 2018-11-28 | Release date: | 2019-06-26 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX. J.Med.Chem., 62, 2019
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6MRQ
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![BU of 6mrq by Molmil](/molmil-images/mine/6mrq) | Structure of ToPI1 inhibitor from Tityus obscurus scorpion venom in complex with trypsin | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Fernandes, J.C, Mourao, C.B.F, Schwartz, E.F, Barbosa, J.A.R.G. | Deposit date: | 2018-10-15 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.288 Å) | Cite: | Head-to-Tail Cyclization after Interaction with Trypsin: A Scorpion Venom Peptide that Resembles Plant Cyclotides. J.Med.Chem., 63, 2020
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4JEF
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![BU of 4jef by Molmil](/molmil-images/mine/4jef) | |
6NZH
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![BU of 6nzh by Molmil](/molmil-images/mine/6nzh) | |
6NZF
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6NXG
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![BU of 6nxg by Molmil](/molmil-images/mine/6nxg) | Crystal structure of glycylpeptide N-tetradecanoyltransferase from Plasmodium vivax in complex with inhibitor 303a | Descriptor: | 1,2-ETHANEDIOL, 5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one, BETA-MERCAPTOETHANOL, ... | Authors: | Staker, B.L, Mayclin, S, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2019-02-08 | Release date: | 2020-01-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of Selective Inhibitors ofPlasmodiumN-Myristoyltransferase by High-Throughput Screening. J.Med.Chem., 63, 2020
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6NZE
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6O5M
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![BU of 6o5m by Molmil](/molmil-images/mine/6o5m) | Tubulin-RB3_SLD-TTL in complex with compound 10bb | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | Authors: | Kumar, G, Wang, Y, Li, W, White, S.W. | Deposit date: | 2019-03-04 | Release date: | 2019-07-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Guided Design, Synthesis, and Biological Evaluation of (2-(1H-Indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl) Methanone (ABI-231) Analogues Targeting the Colchicine Binding Site in Tubulin. J.Med.Chem., 62, 2019
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6O5N
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![BU of 6o5n by Molmil](/molmil-images/mine/6o5n) | Tubulin-RB3_SLD-TTL in complex with compound 10ab | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Kumar, G, Wang, Y, Li, W, White, S.W. | Deposit date: | 2019-03-04 | Release date: | 2019-07-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.003 Å) | Cite: | Structure-Guided Design, Synthesis, and Biological Evaluation of (2-(1H-Indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl) Methanone (ABI-231) Analogues Targeting the Colchicine Binding Site in Tubulin. J.Med.Chem., 62, 2019
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7CRG
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![BU of 7crg by Molmil](/molmil-images/mine/7crg) | |
4OGV
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![BU of 4ogv by Molmil](/molmil-images/mine/4ogv) | Co-Crystal Structure of MDM2 with Inhibitor Compound 49 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-16 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.197 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4KPW
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4OBA
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![BU of 4oba by Molmil](/molmil-images/mine/4oba) | Co-crystal structure of MDM2 with Inhibitor Compound 4 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-07 | Release date: | 2014-03-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Selective and Potent Morpholinone Inhibitors of the MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4D7D
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![BU of 4d7d by Molmil](/molmil-images/mine/4d7d) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-22 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4IH5
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![BU of 4ih5 by Molmil](/molmil-images/mine/4ih5) | |
4OAS
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![BU of 4oas by Molmil](/molmil-images/mine/4oas) | co-crystal structure of MDM2 (17-111) in complex with compound 25 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid | Authors: | Huang, X. | Deposit date: | 2014-01-06 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of AMG 232, a Potent, Selective, and Orally Bioavailable MDM2-p53 Inhibitor in Clinical Development. J.Med.Chem., 57, 2014
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4ODE
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![BU of 4ode by Molmil](/molmil-images/mine/4ode) | Co-Crystal Structure of MDM2 with Inhibitor Compound 4 | Descriptor: | (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-10 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4OVG
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![BU of 4ovg by Molmil](/molmil-images/mine/4ovg) | E. coli sliding clamp in complex with (R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | Descriptor: | (2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2014-02-21 | Release date: | 2014-03-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Bacterial Sliding Clamp Inhibitors that Mimic the Sequential Binding Mechanism of Endogenous Linear Motifs. J.Med.Chem., 58, 2015
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4IH6
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![BU of 4ih6 by Molmil](/molmil-images/mine/4ih6) | |