6FNW
 
 | | Structure of a volume-regulated anion channel of the LRRC8 family | | Descriptor: | 1,2-ETHANEDIOL, Volume-regulated anion channel subunit LRRC8A | | Authors: | Deneka, D, Sawicka, M, Lam, A.K.M, Paulino, C, Dutzler, R. | | Deposit date: | 2018-02-05 | | Release date: | 2018-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of a volume-regulated anion channel of the LRRC8 family.
Nature, 558, 2018
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9IX3
 | | Crystal structure of the mouse RIP3 kinase domain in complexed with compound 18 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 3, ~{N}-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,3-dimethyl-phenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2024-07-26 | | Release date: | 2025-05-07 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-based design of potent and selective inhibitors targeting RIPK3 for eliminating on-target toxicity in vitro.
Nat Commun, 16, 2025
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9IWZ
 | | Crystal structure of the mouse RIP3 kinase domain in complexed with GSK'843 | | Descriptor: | 3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine, Receptor-interacting serine/threonine-protein kinase 3 | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2024-07-26 | | Release date: | 2025-05-07 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure-based design of potent and selective inhibitors targeting RIPK3 for eliminating on-target toxicity in vitro.
Nat Commun, 16, 2025
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5NFP
 | | Glucocorticoid Receptor in complex with budesonide | | Descriptor: | (1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one, 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ... | | Authors: | Edman, K, Wissler, L. | | Deposit date: | 2017-03-15 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases.
J. Med. Chem., 60, 2017
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7TQJ
 | | Selenium-incorporated nitrogenase Fe protein (Av2-Se) from A. vinelandii (1 mM KSeCN) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Fe4-Se4 cluster, IRON/SULFUR CLUSTER, ... | | Authors: | Buscagan, T.M, Kaiser, J.T, Rees, D.C. | | Deposit date: | 2022-01-26 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Selenocyanate derived Se-incorporation into the Nitrogenase Fe protein cluster.
Elife, 11, 2022
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6PKG
 | | Zebrafish N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase (NAGPA) catalytic domain auto-inhibited by pro-peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HEXAETHYLENE GLYCOL, IODIDE ION, ... | | Authors: | Gorelik, A, Illes, K, Nagar, B. | | Deposit date: | 2019-06-29 | | Release date: | 2020-02-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Mannose-6-Phosphate Uncovering Enzyme.
Structure, 28, 2020
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6HIE
 | | The ATAD2 bromodomain in complex with compound 17 | | Descriptor: | (2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2018-08-29 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6BTH
 | | Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with 2-arachidonoylglycerol (2-AG) | | Descriptor: | 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2 | | Authors: | Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M. | | Deposit date: | 2017-12-06 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight.
Sci Adv, 6, 2020
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6S4A
 | | Structure of human MTHFD2 in complex with TH9028 | | Descriptor: | (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
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8VHC
 | | Crystal Structure of Human IDH1 R132Q in complex with NADPH | | Descriptor: | GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Mealka, M, Sohl, C.D, Huxford, T. | | Deposit date: | 2023-12-31 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms.
Nat Commun, 15, 2024
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8LDH
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5E3J
 | | The response regulator RstA is a potential drug target for Acinetobacter baumannii | | Descriptor: | Response regulator RstA | | Authors: | Russo, T.A, Manohar, A, Beanan, J.M, Olson, R, MacDonald, U, Graham, J, Umland, T.C. | | Deposit date: | 2015-10-02 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Response Regulator BfmR Is a Potential Drug Target for Acinetobacter baumannii.
Msphere, 1, 2016
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9FMK
 | | PsiM N247A in complex with sinefungin and baeocystin | | Descriptor: | Baeocystin, CHLORIDE ION, Psilocybin synthase, ... | | Authors: | Hudspeth, J, Rupp, B, Werten, S. | | Deposit date: | 2024-06-06 | | Release date: | 2024-10-23 | | Last modified: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | The Second Methylation in Psilocybin Biosynthesis Is Enabled by a Hydrogen Bonding Network Extending into the Secondary Sphere Surrounding the Methyltransferase Active Site.
Chembiochem, 25, 2024
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6ZOO
 | | Photosystem I reduced Plastocyanin Complex | | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, ... | | Authors: | Nelson, N, Caspy, I, Shkolnisky, Y. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-16 | | Last modified: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structure of plant photosystem I-plastocyanin complex reveals strong hydrophobic interactions.
Biochem.J., 478, 2021
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6QW9
 | | Crystal structure of KPC-2 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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8HW6
 | | Crystal structure of Heterodera glycines chitinase 2 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Chen, W, Chen, Q, Wang, D, Yang, Q. | | Deposit date: | 2022-12-29 | | Release date: | 2024-06-05 | | Last modified: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.923 Å) | | Cite: | A soybean cyst nematode suppresses microbial plant symbionts using a lipochitooligosaccharide-hydrolysing enzyme.
Nat Microbiol, 9, 2024
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5NQ5
 | | Mtb TMK crystal structure in complex with compound 1 | | Descriptor: | 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione, Thymidylate kinase | | Authors: | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | | Deposit date: | 2017-04-19 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors.
J. Med. Chem., 61, 2018
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6IND
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.872 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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8QS7
 | | Ternary structure of 14-3-3s, C-RAF phosphopeptide (pS259) and compound 70 (1084352) | | Descriptor: | 1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone, 14-3-3 protein sigma, C-RAF peptide pS259, ... | | Authors: | Konstantinidou, M, Vickery, H, Pennings, M.A.M, Virta, J, Visser, E.J, Oetelaar, M.C.M, Overmans, M, Neitz, J, Ottmann, C, Brunsveld, L, Arkin, M.R. | | Deposit date: | 2023-10-10 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Small molecule stabilization of the 14-3-3sigma/CRAF complex inhibits the MAPK pathway
To Be Published
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9UO8
 | | Crystal structure of Keap1 in complex with a small molecule inhibitor | | Descriptor: | 4-ethoxy-~{N}-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidene-2-pyrrol-1-yl-ethyl)naphthalen-1-yl]benzenesulfonamide, FORMIC ACID, Kelch-like ECH-associated protein 1 | | Authors: | Ishida, H, Osawa, M. | | Deposit date: | 2025-04-25 | | Release date: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of Keap1-Nrf2 Protein-Protein Interaction Inhibitor Activating Intracellular Nrf2 Based on the Naphthalene-2-acetamide Scaffold, and its Anti-Inflammatory Effects.
Chemmedchem, 2025
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8QSA
 | | Ternary structure of 14-3-3s, C-RAF phosphopeptide (pS259) and compound 86 (1084384) | | Descriptor: | 1-[(5~{R})-2-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,7-diazaspiro[4.4]nonan-7-yl]-2-chloranyl-ethanone, 14-3-3 protein sigma, C-RAF peptide, ... | | Authors: | Konstantinidou, M, Vickery, H, Pennings, M.A.M, Virta, J, Visser, E.J, Oetelaar, M.C.M, Overmans, M, Neitz, J, Ottmann, C, Brunsveld, L, Arkin, M.R. | | Deposit date: | 2023-10-10 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Small molecule stabilization of the 14-3-3sigma/CRAF complex inhibits the MAPK pathway
To Be Published
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8QS9
 | | Ternary structure of 14-3-3s, C-RAF phosphopeptide (pS259) and compound 83 (1084383) | | Descriptor: | 1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone, 14-3-3 protein sigma, C-RAF peptide pS259, ... | | Authors: | Konstantinidou, M, Vickery, H, Pennings, M.A.M, Virta, J, Visser, E.J, Oetelaar, M.C.M, Overmans, M, Neitz, J, Ottmann, C, Brunsveld, L, Arkin, M.R. | | Deposit date: | 2023-10-10 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Small molecule stabilization of the 14-3-3sigma/CRAF complex inhibits the MAPK pathway
To Be Published
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8QS8
 | | Ternary structure of 14-3-3s, C-RAF phosphopeptide (pS259) and compound 78 (1084378) | | Descriptor: | 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone, 14-3-3 protein sigma, C-RAF peptide, ... | | Authors: | Konstantinidou, M, Vickery, H, Pennings, M.A.M, Virta, J, Visser, E.J, Oetelaar, M.C.M, Overmans, M, Neitz, J, Ottmann, C, Brunsveld, L, Arkin, M.R. | | Deposit date: | 2023-10-10 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Small molecule stabilization of the 14-3-3sigma/CRAF complex inhibits the MAPK pathway
To Be Published
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8ENE
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8YP5
 | | The structure of MAP2K4 complexed with 5Z7-oxozeaenol | | Descriptor: | (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Dual specificity mitogen-activated protein kinase kinase 4, MAGNESIUM ION | | Authors: | Yumura, S, Kinishita, T. | | Deposit date: | 2024-03-15 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Conserved gatekeeper methionine regulates the binding and access of kinase inhibitors to ATP sites of MAP2K1, 4, and 7: Clues for developing selective inhibitors.
Bioorg.Med.Chem.Lett., 112, 2024
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