6E5B
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![BU of 6e5b by Molmil](/molmil-images/mine/6e5b) | Human Immunoproteasome 20S particle in complex with compound 1 | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | Authors: | Steinbacher, S, Augustin, M, Blaesse, M, Harris, S.F. | Deposit date: | 2018-07-19 | Release date: | 2019-09-11 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Design and Evaluation of Highly Selective Human Immunoproteasome Inhibitors Reveal a Compensatory Process That Preserves Immune Cell Viability. J.Med.Chem., 62, 2019
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4KNB
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![BU of 4knb by Molmil](/molmil-images/mine/4knb) | C-Met in complex with OSI ligand | Descriptor: | 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor | Authors: | Wang, J, Steinig, A.G, Li, A.H, Chen, X, Dong, H, Ferraro, C, Jin, M, Kadalbajoo, M, Kleinberg, A, Stolz, K.M, Tavares-Greco, P.A, Wang, T, Albertella, M.R, Peng, Y, Crew, L, Kahler, J. | Deposit date: | 2013-05-09 | Release date: | 2014-04-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases. Bioorg.Med.Chem.Lett., 23, 2013
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5AAQ
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![BU of 5aaq by Molmil](/molmil-images/mine/5aaq) | TBK1 recruitment to cytosol-invading Salmonella induces anti- bacterial autophagy | Descriptor: | CALCIUM-BINDING AND COILED-COIL DOMAIN-CONTAINING PROTEIN 2, ZINC ION | Authors: | Thurston, T.L, Allen, M.D, Ravenhill, B, Karpiyevitch, M, Bloor, S, Kaul, A, Matthews, S, Komander, D, Holden, D, Bycroft, M, Randow, F. | Deposit date: | 2015-07-28 | Release date: | 2016-07-13 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Recruitment of Tbk1 to Cytosol-Invading Salmonella Induces Wipi2-Dependent Antibacterial Autophagy. Embo J., 35, 2016
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6CZQ
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6TVN
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![BU of 6tvn by Molmil](/molmil-images/mine/6tvn) | Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase | Descriptor: | 5-bromanyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2020-01-10 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C To Be Published
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6TW4
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![BU of 6tw4 by Molmil](/molmil-images/mine/6tw4) | HumRadA22F in complex with compound 6 | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide | Authors: | Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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5JIO
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![BU of 5jio by Molmil](/molmil-images/mine/5jio) | Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase ternary complex with ADP and Glucose-6-phosphate. | Descriptor: | 1,2-ETHANEDIOL, 6-O-phosphono-alpha-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Mendes, V, Verma, N, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2016-04-22 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.711 Å) | Cite: | Mycobacterial OtsA Structures Unveil Substrate Preference Mechanism and Allosteric Regulation by 2-Oxoglutarate and 2-Phosphoglycerate. Mbio, 10, 2019
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1BZO
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![BU of 1bzo by Molmil](/molmil-images/mine/1bzo) | THREE-DIMENSIONAL STRUCTURE OF PROKARYOTIC CU,ZN SUPEROXIDE DISMUTASE FROM P.LEIOGNATHI, SOLVED BY X-RAY CRYSTALLOGRAPHY. | Descriptor: | COPPER (II) ION, PROTEIN (SUPEROXIDE DISMUTASE), URANYL (VI) ION, ... | Authors: | Bordo, D, Matak, D, Djinovic-Carugo, K, Rosano, C, Pesce, A, Bolognesi, M, Stroppolo, M.E, Falconi, M, Battistoni, A, Desideri, A. | Deposit date: | 1998-11-02 | Release date: | 1999-04-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Evolutionary constraints for dimer formation in prokaryotic Cu,Zn superoxide dismutase. J.Mol.Biol., 285, 1999
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6HUS
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![BU of 6hus by Molmil](/molmil-images/mine/6hus) | 2'-fucosyllactose and 3-fucosyllactose binding protein from Bifidobacterium longum infantis, bound with 3-fucosyllactose | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ABC transporter substrate-binding protein, ZINC ION, ... | Authors: | Ejby, M, Abou Hachem, M, Lo Leggio, L, Takane, K, Sakanaka, M. | Deposit date: | 2018-10-09 | Release date: | 2019-09-04 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.409 Å) | Cite: | Evolutionary adaptation in fucosyllactose uptake systems supports bifidobacteria-infant symbiosis. Sci Adv, 5, 2019
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5B4E
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![BU of 5b4e by Molmil](/molmil-images/mine/5b4e) | Sulfur Transferase TtuA in complex with iron sulfur cluster and ATP derivative | Descriptor: | IRON/SULFUR CLUSTER, ISOPROPYL ALCOHOL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Chen, M, Narai, S, Tanaka, Y, Yao, M. | Deposit date: | 2016-04-03 | Release date: | 2017-05-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.698 Å) | Cite: | Biochemical and structural characterization of oxygen-sensitive 2-thiouridine synthesis catalyzed by an iron-sulfur protein TtuA Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5FVC
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![BU of 5fvc by Molmil](/molmil-images/mine/5fvc) | Structure of RNA-bound decameric HMPV nucleoprotein | Descriptor: | HMPV NUCLEOPROTEIN, RNA | Authors: | Renner, M, Bertinelli, M, Leyrat, C, Paesen, G.C, Saraiva de Oliveira, L.F, Huiskonen, J.T, Grimes, J.M. | Deposit date: | 2016-02-05 | Release date: | 2016-02-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (4.17 Å) | Cite: | Nucleocapsid assembly in pneumoviruses is regulated by conformational switching of the N protein. Elife, 5, 2016
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1ZS2
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![BU of 1zs2 by Molmil](/molmil-images/mine/1zs2) | Amylosucrase Mutant E328Q in a ternary complex with sucrose and maltoheptaose | Descriptor: | alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, amylosucrase, ... | Authors: | Skov, L.K, Mirza, O, Sprogoe, D, van der Veen, B.A, Remaud-Simeon, M, Albenne, C, Monsan, P, Gajhede, M. | Deposit date: | 2005-05-23 | Release date: | 2006-05-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Crystal structure of the Glu328Gln mutant of Neisseria polysaccharea amylosucrase in complex with sucrose and maltoheptaose BIOCATAL.BIOTRANSFOR., 24, 2006
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5AYF
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![BU of 5ayf by Molmil](/molmil-images/mine/5ayf) | Crystal structure of SET7/9 in complex with cyproheptadine | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine, Histone-lysine N-methyltransferase SETD7, ... | Authors: | Niwa, H, Handa, N, Takemoto, Y, Ito, A, Tomabechi, Y, Umehara, T, Shirouzu, M, Yoshida, M, Yokoyama, S. | Deposit date: | 2015-08-20 | Release date: | 2016-04-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.005 Å) | Cite: | Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription J.Med.Chem., 59, 2016
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6GQL
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![BU of 6gql by Molmil](/molmil-images/mine/6gql) | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 35) | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6TW9
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![BU of 6tw9 by Molmil](/molmil-images/mine/6tw9) | HumRadA22F in complex with CAM833 | Descriptor: | CALCIUM ION, DNA repair and recombination protein RadA, GLYCEROL, ... | Authors: | Fischer, G, Marsh, M.E, Scott, D.E, Coyne, A.G, Skidmore, J, Abell, C, Hyvonen, M. | Deposit date: | 2020-01-12 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chem Biol, 28, 2021
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5FDL
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![BU of 5fdl by Molmil](/molmil-images/mine/5fdl) | Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with IDX899 | Descriptor: | P51 Reverse transcriptase, P66 Reverse transcriptase, methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate | Authors: | Dousson, C.B, Alexandre, F.-R, Convard, T, Fisher, M, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2015-12-16 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of the Aryl-phospho-indole IDX899, a Highly Potent Anti-HIV Non-nucleoside Reverse Transcriptase Inhibitor. J.Med.Chem., 59, 2016
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1ZT5
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![BU of 1zt5 by Molmil](/molmil-images/mine/1zt5) | C-terminal domain of Insulin-like Growth Factor Binding Protein-1 isolated from human amniotic fluid complexed with Iron(II) | Descriptor: | 1,4-DIETHYLENE DIOXIDE, FE (II) ION, Insulin-like growth factor binding protein 1 | Authors: | Sala, A, Capaldi, S, Campagnoli, M, Faggion, B, Labo, S, Perduca, M, Romano, A, Carrizo, M.E, Valli, M, Visai, L, Minchiotti, L, Galliano, M, Monaco, H.L. | Deposit date: | 2005-05-26 | Release date: | 2005-06-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.818 Å) | Cite: | Structure and Properties of the C-terminal Domain of Insulin-like Growth Factor-binding Protein-1 Isolated from Human Amniotic Fluid J.Biol.Chem., 280, 2005
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6GP3
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![BU of 6gp3 by Molmil](/molmil-images/mine/6gp3) | Ribonucleotide Reductase class Ie R2 from Mesoplasma florum, inactive form | Descriptor: | CALCIUM ION, Ribonucleoside-diphosphate reductase beta chain | Authors: | Srinivas, V, Lebrette, H, Lundin, D, Kutin, Y, Sahlin, M, Lerche, M, Enrich, J, Branca, R.M.M, Cox, N, Sjoberg, B.M, Hogbom, M. | Deposit date: | 2018-06-05 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Metal-free ribonucleotide reduction powered by a DOPA radical in Mycoplasma pathogens. Nature, 563, 2018
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6GQP
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![BU of 6gqp by Molmil](/molmil-images/mine/6gqp) | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | Authors: | Hardy, C.J, Schimpl, M, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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5B18
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![BU of 5b18 by Molmil](/molmil-images/mine/5b18) | Crystal Structure of a Darunavir Resistant HIV-1 Protease | Descriptor: | ACETATE ION, CHLORIDE ION, Protease | Authors: | Suzuki, K, Ode, H, Nakashima, M, Sugiura, W, Watanabe, N, Suzuki, A, Iwatani, Y. | Deposit date: | 2015-11-30 | Release date: | 2016-04-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Unique Flap Conformation in an HIV-1 Protease with High-Level Darunavir Resistance Front Microbiol, 7, 2016
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5B35
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![BU of 5b35 by Molmil](/molmil-images/mine/5b35) | Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | Descriptor: | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol, Bacteriorhodopsin, DECANE, ... | Authors: | Mizohata, E, Nakane, T, Suzuki, M. | Deposit date: | 2016-02-10 | Release date: | 2016-11-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent Proc.Natl.Acad.Sci.USA, 113, 2016
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5B6F
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![BU of 5b6f by Molmil](/molmil-images/mine/5b6f) | Crystal structure of the Fab fragment of an anti-Leukotriene C4 monoclonal antibody complexed with LTC4 | Descriptor: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | Authors: | Sugahara, M, Ago, H, Saino, H, Miyano, M. | Deposit date: | 2016-05-27 | Release date: | 2017-05-31 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of the Fab fragment of an anti-Leukotriene C4 monoclonal antibody complexed with LTC4 To Be Published
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5H6L
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![BU of 5h6l by Molmil](/molmil-images/mine/5h6l) | DNA targeting ADP-ribosyltransferase Pierisin-1 in complex with beta-NAD+ | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pierisin-1 | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | Deposit date: | 2016-11-14 | Release date: | 2017-08-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1 J. Biol. Chem., 292, 2017
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1B2I
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5JH0
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![BU of 5jh0 by Molmil](/molmil-images/mine/5jh0) | Crystal structure of the mitochondrial DNA packaging protein Abf2p in complex with DNA at 2.18 Angstrom resolution | Descriptor: | ARS-binding factor 2, mitochondrial, DNA (5'-D(*AP*AP*TP*AP*AP*TP*AP*AP*AP*TP*TP*AP*TP*AP*TP*AP*AP*TP*AP*TP*AP*A)-3'), ... | Authors: | Chakraborty, A, Lyonnais, S, Sola, M. | Deposit date: | 2016-04-20 | Release date: | 2017-02-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | DNA structure directs positioning of the mitochondrial genome packaging protein Abf2p. Nucleic Acids Res., 45, 2017
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