2A1H
 
 | | X-ray crystal structure of human mitochondrial branched chain aminotransferase (BCATm) complexed with gabapentin | | Descriptor: | ACETIC ACID, PYRIDOXAL-5'-PHOSPHATE, [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID, ... | | Authors: | Goto, M, Miyahara, I, Hirotsu, K, Conway, M, Yennawar, N, Islam, M.M, Hutson, S.M. | | Deposit date: | 2005-06-20 | | Release date: | 2005-09-06 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural determinants for branched-chain aminotransferase isozyme-specific inhibition by the anticonvulsant drug gabapentin.
J.Biol.Chem., 280, 2005
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6LYP
 | | Cryo-EM structure of AtMSL1 wild type | | Descriptor: | Mechanosensitive ion channel protein 1, mitochondrial | | Authors: | Sun, L. | | Deposit date: | 2020-02-15 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural Insights into a Plant Mechanosensitive Ion Channel MSL1.
Cell Rep, 30, 2020
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3WG5
 | | 1510-N membrane-bound stomatin-specific protease K138A mutant in complex with a substrate peptide under heat treatment | | Descriptor: | 441aa long hypothetical nfeD protein, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yokoyama, H, Fujii, S, Matsui, I. | | Deposit date: | 2013-07-26 | | Release date: | 2013-10-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and biochemical analysis of a thermostable membrane-bound stomatin-specific protease.
J.Synchrotron Radiat., 20, 2013
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7T1E
 | | Structure of monomeric and dimeric human CCL20 | | Descriptor: | C-C motif chemokine 20, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Peterson, F.C, Riutta, S.J, Volkman, B.F. | | Deposit date: | 2021-12-01 | | Release date: | 2022-12-14 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.459 Å) | | Cite: | The Chemokine, CCL20, and Its Receptor, CCR6, in the Pathogenesis and Treatment of Psoriasis and Psoriatic Arthritis
J Psoriasis Psoriatic Arthritis, 8, 2023
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8YM7
 | | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with JH-45 | | Descriptor: | 4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | Authors: | Zhiyan, D, Danyan, C, Hong, J, Tongchao, L, Bing, X. | | Deposit date: | 2024-03-08 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of Novel LSD1 Inhibitors for the Treatment of Autosomal Dominant Polycystic Kidney Disease
To Be Published
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6PM9
 | | Crystal structure of the core catalytic domain of human O-GlcNAcase bound to MK-8719 | | Descriptor: | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain | | Authors: | Klein, D.J, Selnick, H.G, Duffy, J.L, McEachern, E.J. | | Deposit date: | 2019-07-01 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies.
J.Med.Chem., 62, 2019
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8X73
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-069 | | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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8X71
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-064 | | Descriptor: | Peroxiredoxin-1, methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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5TZA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A WITH 3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl-1-[(naphthalene-2-yl)carbonyl]piperidine | | Descriptor: | MAGNESIUM ION, ZINC ION, [(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-21 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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5TX5
 | | Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | | Descriptor: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Campobasso, N, Ward, P, Thrope, J. | | Deposit date: | 2016-11-15 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.
J. Med. Chem., 60, 2017
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5TSL
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5TZZ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | | Descriptor: | (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-22 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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5TSK
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5TQU
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor | | Descriptor: | 2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol, GLYCEROL, METHIONINE, ... | | Authors: | Barros-Alvarez, X, Hol, W.G.J. | | Deposit date: | 2016-10-24 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | From Cells to Mice to Target: Characterization of NEU-1053 (SB-443342) and Its Analogues for Treatment of Human African Trypanosomiasis.
ACS Infect Dis, 3, 2017
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6OAF
 | | Sudan virus nucleoprotein core domain in complex with VP35 chaperoning peptide | | Descriptor: | Polymerase cofactor VP35,Nucleoprotein | | Authors: | Landeras-Bueno, S, Oda, S, Norris, M.J, Li Salie, Z, Ollmann Saphire, E. | | Deposit date: | 2019-03-15 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Sudan Ebolavirus VP35-NP Crystal Structure Reveals a Potential Target for Pan-Filovirus Treatment.
Mbio, 10, 2019
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2CHH
 | | RALSTONIA SOLANACEARUM HIGH-AFFINITY MANNOSE-BINDING LECTIN | | Descriptor: | CALCIUM ION, PROTEIN RSC3288, UNKNOWN ATOM OR ION, ... | | Authors: | Mitchell, E.P, Wimmerova, M, Imberty, A. | | Deposit date: | 2006-03-15 | | Release date: | 2006-03-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | A new Ralstonia solanacearum high-affinity mannose-binding lectin RS-IIL structurally resembling the Pseudomonas aeruginosa fucose-specific lectin PA-IIL.
Mol. Microbiol., 52, 2004
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6W9L
 | | Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with deacetylated deflazacort and PGC1a coregulator fragment | | Descriptor: | (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one, GLYCEROL, Glucocorticoid Receptor, ... | | Authors: | Liu, X, Ortlund, E.A. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Disruption of a key ligand-H-bond network drives dissociative properties in vamorolone for Duchenne muscular dystrophy treatment.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6W9M
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5DI1
 | | MAP4K4 in complex with an inhibitor | | Descriptor: | 4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Liu, S. | | Deposit date: | 2015-08-31 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment.
Acs Med.Chem.Lett., 6, 2015
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1ES0
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5HCL
 | | Crystal Structure of the first bromodomain of BRD4 in complex with DMA | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N},~{N}-dimethylethanamide | | Authors: | Dong, J, Weber, F.E, Caflisch, A. | | Deposit date: | 2016-01-04 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment.
Sci Rep, 7, 2017
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5MY6
 | | Crystal structure of a HER2-Nb complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Sterckx, Y.G.-J, D'Huyvetter, M, Devoogdt, N. | | Deposit date: | 2017-01-25 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | (131)I-labeled Anti-HER2 Camelid sdAb as a Theranostic Tool in Cancer Treatment.
Clin. Cancer Res., 23, 2017
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8AXX
 | | Expanded Coxsackievirus A9 after treatment with endosomal ionic buffer | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3 | | Authors: | Domanska, A, Plavec, Z, Ruokolainen, V, Loflund, B, Marjomaki, V.S, Butcher, S.J. | | Deposit date: | 2022-09-01 | | Release date: | 2022-10-19 | | Last modified: | 2023-02-01 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural Studies Reveal that Endosomal Cations Promote Formation of Infectious Coxsackievirus A9 A-Particles, Facilitating RNA and VP4 Release.
J.Virol., 96, 2022
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8AW6
 | | Expanded Coxsackievirus A9 after 0.01% faf-BSA treatment | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3 | | Authors: | Domanska, A, Plavec, Z, Ruokolainen, V, Loflund, B, Marjomaki, V.S, Butcher, S.J. | | Deposit date: | 2022-08-29 | | Release date: | 2022-10-26 | | Last modified: | 2023-02-01 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural Studies Reveal that Endosomal Cations Promote Formation of Infectious Coxsackievirus A9 A-Particles, Facilitating RNA and VP4 Release.
J.Virol., 96, 2022
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8BO4
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1 | | Descriptor: | 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, GLYCEROL | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, M, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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