5KCX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kcx by Molmil](/molmil-images/mine/5kcx) | Pim-1 kinase in Complex with a Selective N-substituted 7-azaindole Inhibitor | Descriptor: | 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ... | Authors: | Mechin, I, McLean, L.R, Zhang, Y, Wang, R. | Deposit date: | 2016-06-07 | Release date: | 2017-07-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5LX9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lx9 by Molmil](/molmil-images/mine/5lx9) | CRYSTAL STRUCTURE OF HUMAN ADIPONECTIN RECEPTOR 2 IN COMPLEX WITH A C18 FREE FATTY ACID AT 2.4 ANGSTROM RESOLUTION | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, HUMAN ADIPONECTIN RECEPTOR 2, OLEIC ACID, ... | Authors: | Vasiliauskaite-Brooks, I, Leyrat, C, Hoh, F, Granier, S. | Deposit date: | 2016-09-20 | Release date: | 2017-03-22 | Last modified: | 2017-04-12 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural insights into adiponectin receptors suggest ceramidase activity. Nature, 6, 2017
|
|
5LXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lxa by Molmil](/molmil-images/mine/5lxa) | CRYSTAL STRUCTURE OF HUMAN ADIPONECTIN RECEPTOR 2 IN COMPLEX WITH A C18 FREE FATTY ACID AT 3.0 ANGSTROM RESOLUTION | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adiponectin receptor protein 2, Anti-CD30 moab Ki-4 scFv, ... | Authors: | Vasiliauskaite-Brooks, I, Leyrat, C, Hoh, F, Granier, S. | Deposit date: | 2016-09-20 | Release date: | 2017-03-22 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural insights into adiponectin receptors suggest ceramidase activity. Nature, 6, 2017
|
|
5LWY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lwy by Molmil](/molmil-images/mine/5lwy) | Revised crystal structure of the human adiponectin receptor 2 in complex with a C18 free fatty acid | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adiponectin receptor protein 2, GLYCEROL, ... | Authors: | Leyrat, C, Vasiliauskaite-Brooks, I, Granier, S. | Deposit date: | 2016-09-19 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural insights into adiponectin receptors suggest ceramidase activity. Nature, 6, 2017
|
|
5LXG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lxg by Molmil](/molmil-images/mine/5lxg) | Revised crystal structure of the human adiponectin receptor 1 in an open conformation | Descriptor: | Adiponectin receptor protein 1, SULFATE ION, V REGION HEAVY CHAIN, ... | Authors: | Leyrat, C, Vasiliauskaite-Brooks, I, Granier, S. | Deposit date: | 2016-09-21 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Structural insights into adiponectin receptors suggest ceramidase activity. Nature, 6, 2017
|
|
8ORC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8orc by Molmil](/molmil-images/mine/8orc) | Mus Musculus Acetylcholinesterase in complex with AL237 | Descriptor: | 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | Authors: | Ekstrom, F.E, Linusson, A. | Deposit date: | 2023-04-13 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Enzyme Dynamics Determine Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes To Be Published
|
|
8Q3U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8q3u by Molmil](/molmil-images/mine/8q3u) | Crystal structure of a fentanyl derivative in complex with human CA VII | Descriptor: | Carbonic anhydrase 7, GLYCEROL, ZINC ION, ... | Authors: | Alterio, V, Di Fiore, A, De Simone, G. | Deposit date: | 2023-08-04 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of a novel series of potent carbonic anhydrase inhibitors with selective affinity for mu Opioid receptor for Safer and long-lasting analgesia. Eur.J.Med.Chem., 260, 2023
|
|
8POU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pou by Molmil](/molmil-images/mine/8pou) | Crystal Structure of the C19G/C120G variant of the membrane-bound [NiFe]-Hydrogenase from Cupriavidus necator in the air-oxidized state at 1.65 A Resolution. | Descriptor: | CHLORIDE ION, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Schmidt, A, Kalms, J, Scheerer, P. | Deposit date: | 2023-07-05 | Release date: | 2023-11-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Stepwise conversion of the Cys 6 [4Fe-3S] to a Cys 4 [4Fe-4S] cluster and its impact on the oxygen tolerance of [NiFe]-hydrogenase. Chem Sci, 14, 2023
|
|
8POV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pov by Molmil](/molmil-images/mine/8pov) | Crystal Structure of the C19G/C120G variant of the membrane-bound [NiFe]-Hydrogenase from Cupriavidus necator in the H2-reduced state at 1.92 A Resolution. | Descriptor: | FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, MAGNESIUM ION, ... | Authors: | Schmidt, A, Kalms, J, Scheerer, P. | Deposit date: | 2023-07-05 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Stepwise conversion of the Cys 6 [4Fe-3S] to a Cys 4 [4Fe-4S] cluster and its impact on the oxygen tolerance of [NiFe]-hydrogenase. Chem Sci, 14, 2023
|
|
8POW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pow by Molmil](/molmil-images/mine/8pow) | Crystal Structure of the C19G variant of the membrane-bound [NiFe]-Hydrogenase from Cupriavidus necator in the air-oxidized state at 1.61 A Resolution. | Descriptor: | CHLORIDE ION, FE3-S4 CLUSTER, Fe4S4, ... | Authors: | Kalms, J, Schmidt, A, Scheerer, P. | Deposit date: | 2023-07-05 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Stepwise conversion of the Cys 6 [4Fe-3S] to a Cys 4 [4Fe-4S] cluster and its impact on the oxygen tolerance of [NiFe]-hydrogenase. Chem Sci, 14, 2023
|
|
7KVZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7kvz by Molmil](/molmil-images/mine/7kvz) | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2 | Descriptor: | (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Skene, R.J. | Deposit date: | 2020-11-29 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. J.Med.Chem., 64, 2021
|
|
7LXL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lxl by Molmil](/molmil-images/mine/7lxl) | Crystal structure of human CYP3A4 bound to the testosterone dimer | Descriptor: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2021-03-04 | Release date: | 2021-04-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4. Eur.J.Med.Chem., 220, 2021
|
|
7NB1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nb1 by Molmil](/molmil-images/mine/7nb1) | Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide, Choline kinase alpha | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
|
|
7A6I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a6i by Molmil](/molmil-images/mine/7a6i) | Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
|
|
7A6J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a6j by Molmil](/molmil-images/mine/7a6j) | Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
|
|
7A6K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a6k by Molmil](/molmil-images/mine/7a6k) | Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | Descriptor: | Epidermal growth factor receptor, SULFATE ION, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
|
|
7NB3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nb3 by Molmil](/molmil-images/mine/7nb3) | Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
|
|
7NB2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nb2 by Molmil](/molmil-images/mine/7nb2) | Crystal structure of human choline alpha in complex with an inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | Authors: | Casale, E, Fasolini, M. | Deposit date: | 2021-01-25 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors. Bioorg.Med.Chem.Lett., 51, 2021
|
|
6RLW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rlw by Molmil](/molmil-images/mine/6rlw) | |
5J3H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j3h by Molmil](/molmil-images/mine/5j3h) | Human insulin receptor domains L1-CR in complex with peptide S519C16 and 83-7 Fv | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lawrence, M, Menting, J, Lawrence, C. | Deposit date: | 2016-03-30 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | Insulin Mimetic Peptide Disrupts the Primary Binding Site of the Insulin Receptor. J.Biol.Chem., 291, 2016
|
|
7PZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pz1 by Molmil](/molmil-images/mine/7pz1) | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH8535 | Descriptor: | 1,2-ETHANEDIOL, 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide, GLYCEROL, ... | Authors: | Scaletti, E.R, Helleday, T, Stenmark, P. | Deposit date: | 2021-10-11 | Release date: | 2022-11-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1. Chemmedchem, 18, 2023
|
|
7QGW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qgw by Molmil](/molmil-images/mine/7qgw) | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Calpeptin, ... | Authors: | Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D. | Deposit date: | 2021-12-10 | Release date: | 2022-12-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
|
|
7QKB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qkb by Molmil](/molmil-images/mine/7qkb) | Crystal structure of human Cathepsin L in complex with covalently bound GC376 | Descriptor: | CHLORIDE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
|
|
7QKA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qka by Molmil](/molmil-images/mine/7qka) | Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
|
|
7QKC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qkc by Molmil](/molmil-images/mine/7qkc) | Crystal structure of human Cathepsin L after incubation with Sulfo-Calpeptin | Descriptor: | Calpeptin, Cathepsin L, DI(HYDROXYETHYL)ETHER | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
|
|