7P4E
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![BU of 7p4e by Molmil](/molmil-images/mine/7p4e) | Crystal structure of PPARgamma in complex with compound FL217 | Descriptor: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma, SULFATE ION, ... | Authors: | Ni, X, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-07-11 | Release date: | 2022-07-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors. J.Med.Chem., 64, 2021
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7P4K
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![BU of 7p4k by Molmil](/molmil-images/mine/7p4k) | Soluble epoxide hydrolase in complex with FL217 | Descriptor: | Bifunctional epoxide hydrolase 2, ~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide | Authors: | Ni, X, Kramer, J.S, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-07-11 | Release date: | 2022-07-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors. J.Med.Chem., 64, 2021
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5FWQ
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![BU of 5fwq by Molmil](/molmil-images/mine/5fwq) | Apo structure of human Leukotriene A4 hydrolase | Descriptor: | ACETATE ION, HUMAN LEUKOTRIENE A4 HYDROLASE, IMIDAZOLE, ... | Authors: | Wittmann, S.K, Kalinowsky, L, Kramer, J, Bloecher, R, Steinhilber, D, Pogoryelov, D, Proschak, E, Heering, J. | Deposit date: | 2016-02-19 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.047 Å) | Cite: | Thermodynamic properties of leukotriene A4hydrolase inhibitors. Bioorg.Med.Chem., 24, 2016
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6HGX
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![BU of 6hgx by Molmil](/molmil-images/mine/6hgx) | Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea | Descriptor: | 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | Deposit date: | 2018-08-23 | Release date: | 2019-07-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol. Acs Med.Chem.Lett., 10, 2019
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6HGV
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![BU of 6hgv by Molmil](/molmil-images/mine/6hgv) | Soluble epoxide hydrolase in complex with talinolol | Descriptor: | Bifunctional epoxide hydrolase 2, MAGNESIUM ION, R-Talinolol | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | Deposit date: | 2018-08-23 | Release date: | 2019-07-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol. Acs Med.Chem.Lett., 10, 2019
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8QZD
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![BU of 8qzd by Molmil](/molmil-images/mine/8qzd) | Soluble epoxide hydrolase in complex with Epoxykinin | Descriptor: | 1,2-ETHANEDIOL, 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide, BROMIDE ION, ... | Authors: | Kumar, A, Ehrler, J.M.H, Ziegler, S, Doetsch, L, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-27 | Release date: | 2024-02-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of the sEH Inhibitor Epoxykynin as a Potent Kynurenine Pathway Modulator. J.Med.Chem., 67, 2024
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5A5Z
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![BU of 5a5z by Molmil](/molmil-images/mine/5a5z) | Approved Drugs Containing Thiols as Inhibitors of Metallo-beta- lactamases: Strategy To Combat Multidrug-Resistant Bacteria | Descriptor: | BETA-LACTAMASE NDM-1, TIOPRONIN, ZINC ION | Authors: | Klingler, F.M, Wichelhaus, T.A, Frank, D, Cuesta-Bernal, J, El-Delik, J, Mueller, H.F, Sjuts, H, Goettig, S, Koenigs, A, Pogoryelov, D, Proschak, E. | Deposit date: | 2015-06-23 | Release date: | 2015-07-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Approved Drugs Containing Thiols as Inhibitors of Metallo-beta-lactamases: Strategy To Combat Multidrug-Resistant Bacteria. J. Med. Chem., 58, 2015
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5AEN
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![BU of 5aen by Molmil](/molmil-images/mine/5aen) | Structure of human Leukotriene A4 hydrolase in complex with inhibitor dimethyl(2- (4-phenoxyphenoxy)ethyl)amine | Descriptor: | IMIDAZOLE, LEUKOTRIENE A-4 HYDROLASE, N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine, ... | Authors: | Moser, D, Wittmann, S.K, Kramer, J, Blocher, R, Achenbach, J, Pogoryelov, D, Proschak, E. | Deposit date: | 2015-01-06 | Release date: | 2015-02-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.864 Å) | Cite: | Peng: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation and Virtual Screening for Novel Ligands of Lta4H. J.Chem.Inf.Model., 55, 2015
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6FR2
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![BU of 6fr2 by Molmil](/molmil-images/mine/6fr2) | Soluble epoxide hydrolase in complex with LK864 | Descriptor: | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | Authors: | Kramer, J.S, Pogoryelov, D, Krasavin, M, Proschak, E. | Deposit date: | 2018-02-15 | Release date: | 2018-09-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.262 Å) | Cite: | Discovery of polar spirocyclic orally bioavailable urea inhibitors of soluble epoxide hydrolase. Bioorg. Chem., 80, 2018
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6HGW
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![BU of 6hgw by Molmil](/molmil-images/mine/6hgw) | |
8QMZ
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![BU of 8qmz by Molmil](/molmil-images/mine/8qmz) | Soluble epoxide hydrolase in complex with RK4 | Descriptor: | (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide, 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2 | Authors: | Kumar, A, Zhu, F, Ehrler, J.M.H, Li, F, Empel, C, Xu, Y, Atodiresei, I, Koenigs, R.M, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-25 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Photosensitization enables Pauson-Khand-type reactions with nitrenes. Science, 383, 2024
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8QN0
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![BU of 8qn0 by Molmil](/molmil-images/mine/8qn0) | Soluble epoxide hydrolase in complex with RK3 | Descriptor: | (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide, 1,2-ETHANEDIOL, Bifunctional epoxide hydrolase 2 | Authors: | Kumar, A, Zhu, F, Ehrler, J.M.H, Li, F, Empel, C, Xu, Y, Atodiresei, I, Koenigs, R.M, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-25 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Photosensitization enables Pauson-Khand-type reactions with nitrenes. Science, 383, 2024
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6YL4
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![BU of 6yl4 by Molmil](/molmil-images/mine/6yl4) | Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide | Descriptor: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2 | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | Deposit date: | 2020-04-06 | Release date: | 2020-10-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase. J.Med.Chem., 63, 2020
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6TBE
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![BU of 6tbe by Molmil](/molmil-images/mine/6tbe) | LC3A in complex with (3R,4S,5R,6R)-5-hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-isopentylbenzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate | Descriptor: | 1,2-ETHANEDIOL, Microtubule-associated proteins 1A/1B light chain 3A, NOVOBIOCIN | Authors: | Kramer, J.S, Pogoryelov, D, Hartmann, M, Chaikuad, A, Proschak, E. | Deposit date: | 2019-11-01 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67008042 Å) | Cite: | Demonstrating Ligandability of the LC3A and LC3B Adapter Interface. J.Med.Chem., 64, 2021
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5MWA
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![BU of 5mwa by Molmil](/molmil-images/mine/5mwa) | human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid | Descriptor: | 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | Authors: | Kramer, J.S, Pogoryelov, D, Sorrell, F.J, Fox, N, Chaikuad, A, Knapp, S, Proschak, E. | Deposit date: | 2017-01-18 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of first in vivo active inhibitors of soluble epoxide hydrolase (sEH) phosphatase domain. J.Med.Chem., 2019
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5O7N
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![BU of 5o7n by Molmil](/molmil-images/mine/5o7n) | Beta-lactamase VIM-2 in complex with (2R)-1-(2-Benzyl-3-mercaptopropanoyl)piperidine-2-carboxylic acid | Descriptor: | (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase VIM-2, ... | Authors: | Buettner, D, Kramer, J.S, Pogoryelov, D, Proschak, E. | Deposit date: | 2017-06-09 | Release date: | 2018-06-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Challenges in the Development of a Thiol-Based Broad-Spectrum Inhibitor for Metallo-beta-Lactamases. Acs Infect Dis., 4, 2018
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8BFS
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![BU of 8bfs by Molmil](/molmil-images/mine/8bfs) | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326 | Descriptor: | 1,2-ETHANEDIOL, 3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine, Calcium/calmodulin-dependent protein kinase type 1D, ... | Authors: | Kraemer, A, Zhu, W.F, Hernandez-Olmos, V, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-26 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326 To Be Published
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7A7G
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![BU of 7a7g by Molmil](/molmil-images/mine/7a7g) | Soluble epoxide hydrolase in complex with TK90 | Descriptor: | (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, Bifunctional epoxide hydrolase 2 | Authors: | Ni, X, Kramer, J.S, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-28 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator. J.Med.Chem., 64, 2021
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7A7H
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![BU of 7a7h by Molmil](/molmil-images/mine/7a7h) | Crystal structure of PPARgamma in complex with compound TK90 | Descriptor: | (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | Authors: | Ni, X, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-28 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator. J.Med.Chem., 64, 2021
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8CPH
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![BU of 8cph by Molmil](/molmil-images/mine/8cph) | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form) | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-03-02 | Release date: | 2023-07-12 | Last modified: | 2023-07-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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8CPJ
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![BU of 8cpj by Molmil](/molmil-images/mine/8cpj) | Crystal structure of PPAR gamma (PPARG) in an inactive form | Descriptor: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-03-02 | Release date: | 2023-07-12 | Last modified: | 2023-07-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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8CPI
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![BU of 8cpi by Molmil](/molmil-images/mine/8cpi) | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-03-02 | Release date: | 2023-07-12 | Last modified: | 2023-07-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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6F8B
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![BU of 6f8b by Molmil](/molmil-images/mine/6f8b) | LasB bound to thiol based inhibitor | Descriptor: | CALCIUM ION, Elastase, ZINC ION, ... | Authors: | Koehnke, J, Sikandar, A. | Deposit date: | 2017-12-12 | Release date: | 2018-03-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Binding Mode Characterization and Early in Vivo Evaluation of Fragment-Like Thiols as Inhibitors of the Virulence Factor LasB from Pseudomonas aeruginosa. ACS Infect Dis, 4, 2018
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7B88
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![BU of 7b88 by Molmil](/molmil-images/mine/7b88) | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with S99 inhibitor | Descriptor: | 3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Chaikuad, A, Schierle, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-12 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics. J.Med.Chem., 64, 2021
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7B9O
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![BU of 7b9o by Molmil](/molmil-images/mine/7b9o) | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with S169 inhibitor | Descriptor: | 3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Ni, X, Chaikuad, A, Schierle, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-14 | Release date: | 2021-02-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics. J.Med.Chem., 64, 2021
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