6DCG
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![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
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5U6I
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![BU of 5u6i by Molmil](/molmil-images/mine/5u6i) | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | Deposit date: | 2016-12-08 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity. J. Med. Chem., 60, 2017
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5O2I
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![BU of 5o2i by Molmil](/molmil-images/mine/5o2i) | An efficient setup for fixed-target, time-resolved serial crystallography with optical excitation | Descriptor: | Fluoroacetate dehalogenase | Authors: | Schulz, E.C, Mueller-Werkmeister, H, Mehrabi, P, Pai, E.F, Miller, R.J.D. | Deposit date: | 2017-05-20 | Release date: | 2018-06-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An efficient setup for fixed-target, time-resolved serial crystallography with optical excitation To Be Published
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5YL3
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![BU of 5yl3 by Molmil](/molmil-images/mine/5yl3) | Crystal structure of horse heart myoglobin reconstituted with manganese porphycene in resting state at pH 8.5 | Descriptor: | Myoglobin, PORPHYCENE CONTAINING MN, SULFATE ION | Authors: | Oohora, K, Meichin, H, Kihira, Y, Sugimoto, H, Shiro, Y, Hayashi, T. | Deposit date: | 2017-10-17 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Manganese(V) Porphycene Complex Responsible for Inert C-H Bond Hydroxylation in a Myoglobin Matrix. J. Am. Chem. Soc., 139, 2017
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7Q6C
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![BU of 7q6c by Molmil](/molmil-images/mine/7q6c) | complement C6 FIM1-2 bound to CP010 antibody | Descriptor: | ACETATE ION, CP010 heavy chain, CP010 light chain, ... | Authors: | Olesen, H.G, Andersen, G.R. | Deposit date: | 2021-11-06 | Release date: | 2022-05-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.29274 Å) | Cite: | Development, Characterization, and in vivo Validation of a Humanized C6 Monoclonal Antibody that Inhibits the Membrane Attack Complex. J Innate Immun, 2022
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5HU0
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![BU of 5hu0 by Molmil](/molmil-images/mine/5hu0) | BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide | Authors: | Orth, P. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2017-01-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
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5HTZ
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![BU of 5htz by Molmil](/molmil-images/mine/5htz) | BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide | Descriptor: | (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1 | Authors: | Orth, P. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2017-01-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
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5HU1
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![BU of 5hu1 by Molmil](/molmil-images/mine/5hu1) | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | Descriptor: | Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | Authors: | Orth, P. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2017-01-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
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3UPR
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![BU of 3upr by Molmil](/molmil-images/mine/3upr) | HLA-B*57:01 complexed to pep-V and Abacavir | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, HLA class I histocompatibility antigen, ... | Authors: | Pompeu, Y.A, Ostrov, D.A. | Deposit date: | 2011-11-18 | Release date: | 2012-06-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | Drug hypersensitivity caused by alteration of the MHC-presented self-peptide repertoire. Proc.Natl.Acad.Sci.USA, 109, 2012
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5I7U
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![BU of 5i7u by Molmil](/molmil-images/mine/5i7u) | Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2016-02-18 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes. Acs Med.Chem.Lett., 7, 2016
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6JNL
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![BU of 6jnl by Molmil](/molmil-images/mine/6jnl) | REF6 ZnF2-4-NAC004 complex | Descriptor: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, DNA (5'-D(*CP*AP*AP*AP*AP*CP*AP*GP*AP*GP*A)-3'), DNA (5'-D(*TP*TP*CP*TP*CP*TP*GP*TP*TP*TP*TP*G)-3'), ... | Authors: | Yao, Q.Q, Wu, B.X, Ma, J.B. | Deposit date: | 2019-03-17 | Release date: | 2019-03-27 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | DNA methylation repels targeting of Arabidopsis REF6. Nat Commun, 10, 2019
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6JNM
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![BU of 6jnm by Molmil](/molmil-images/mine/6jnm) | REF6 ZnF2-4-NAC004-mC3 complex | Descriptor: | DNA (5'-D(*CP*AP*AP*AP*AP*CP*AP*GP*AP*GP*AP*A)-3'), DNA (5'-D(*TP*TP*CP*TP*(5CM)P*TP*GP*TP*TP*TP*TP*G)-3'), Lysine-specific demethylase REF6, ... | Authors: | Yao, Q.Q, Wu, B.X, Ma, J.B. | Deposit date: | 2019-03-17 | Release date: | 2019-03-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | DNA methylation repels targeting of Arabidopsis REF6. Nat Commun, 10, 2019
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6JNN
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![BU of 6jnn by Molmil](/molmil-images/mine/6jnn) | REF6 ZnF2-4-NAC004-mC1 complex | Descriptor: | DNA (5'-D(*CP*AP*AP*AP*AP*CP*AP*GP*AP*GP*AP*A)-3'), DNA (5'-D(*TP*TP*(5CM)P*TP*CP*TP*GP*TP*TP*TP*TP*G)-3'), Lysine-specific demethylase REF6, ... | Authors: | Yao, Q.Q, Wu, B.X, Ma, J.B. | Deposit date: | 2019-03-17 | Release date: | 2019-03-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | DNA methylation repels targeting of Arabidopsis REF6. Nat Commun, 10, 2019
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1W1F
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![BU of 1w1f by Molmil](/molmil-images/mine/1w1f) | SH3 DOMAIN OF HUMAN LYN TYROSINE KINASE | Descriptor: | TYROSINE-PROTEIN KINASE LYN | Authors: | Bauer, F, Schweimer, K, Hoffmann, S, Roesch, P, Sticht, H. | Deposit date: | 2004-06-17 | Release date: | 2005-07-06 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural Characterization of Lyn-SH3 Domain in Complex with a Herpesviral Protein Reveals an Extended Recognition Motif that Enhances Binding Affinity. Protein Sci., 14, 2005
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7PKT
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![BU of 7pkt by Molmil](/molmil-images/mine/7pkt) | Large subunit of the Chlamydomonas reinhardtii mitoribosome | Descriptor: | 50S ribosomal protein L20, 50S ribosomal protein L9, chloroplastic, ... | Authors: | Waltz, F, Soufari, H, Hashem, Y. | Deposit date: | 2021-08-26 | Release date: | 2022-06-15 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | How to build a ribosome from RNA fragments in Chlamydomonas mitochondria. Nat Commun, 12, 2021
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7PKQ
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![BU of 7pkq by Molmil](/molmil-images/mine/7pkq) | |
5OR0
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![BU of 5or0 by Molmil](/molmil-images/mine/5or0) | |
5M3S
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![BU of 5m3s by Molmil](/molmil-images/mine/5m3s) | Low-dose fixed target serial synchrotron crystallography structure of Metmyoglobin | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Axford, D, Owen, R.L, Sherrell, D, Muller-Werkmeister, H. | Deposit date: | 2016-10-17 | Release date: | 2016-12-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Low-dose fixed-target serial synchrotron crystallography. Acta Crystallogr D Struct Biol, 73, 2017
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2KLE
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![BU of 2kle by Molmil](/molmil-images/mine/2kle) | |
2KLD
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![BU of 2kld by Molmil](/molmil-images/mine/2kld) | |
5O41
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![BU of 5o41 by Molmil](/molmil-images/mine/5o41) | Low-dose fixed target serial synchrotron crystallography structure of sperm whale myoglobin | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Owen, R.L, Axford, D, Sherrell, D, Mueller-Werkmeister, H. | Deposit date: | 2017-05-25 | Release date: | 2017-06-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Low-dose fixed-target serial synchrotron crystallography. Acta Crystallogr D Struct Biol, 73, 2017
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6GXF
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![BU of 6gxf by Molmil](/molmil-images/mine/6gxf) | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: RADDAM1 | Descriptor: | Fluoroacetate dehalogenase | Authors: | Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D. | Deposit date: | 2018-06-27 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography. Nat. Methods, 15, 2018
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5NYV
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![BU of 5nyv by Molmil](/molmil-images/mine/5nyv) | Crystal structure determination from picosecond infrared laser ablated protein crystals by serial synchrotron crystallography | Descriptor: | Fluoroacetate dehalogenase | Authors: | Schulz, E.C, Kaub, J, Busse, F, Mehrabi, P, Mueller-Werkmeiser, H, Pai, E.F, Robertson, W.D, Miller, R.J.D. | Deposit date: | 2017-05-11 | Release date: | 2018-03-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Protein crystals IR laser ablated from aqueous solution at high speed retain their diffractive properties: applications in high-speed serial crystallography. J.Appl.Crystallogr., 50, 2017
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6FSX
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![BU of 6fsx by Molmil](/molmil-images/mine/6fsx) | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography | Descriptor: | Fluoroacetate dehalogenase | Authors: | Schulz, E.C, Mehrabi, P, Mueller-werkmeiser, H, Tellkamp, F, Jha, A, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E, Miller, D. | Deposit date: | 2018-02-20 | Release date: | 2018-10-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography. Nat. Methods, 15, 2018
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6GXT
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![BU of 6gxt by Molmil](/molmil-images/mine/6gxt) | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: FAcD2052MS after reaction initiation | Descriptor: | Fluoroacetate dehalogenase, fluoroacetic acid | Authors: | Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D. | Deposit date: | 2018-06-27 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The hit-and-return system enables efficient time-resolved serial synchrotron crystallography. Nat. Methods, 15, 2018
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