5F01
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide | Descriptor: | (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5F0B
| Crystal structure of murine neuroglobin mutant F106W at 280 MPa pressure | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Colloc'h, N, Girard, E, Vallone, B, Prange, T. | Deposit date: | 2015-11-27 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.146 Å) | Cite: | Determinants of neuroglobin plasticity highlighted by joint coarse-grained simulations and high pressure crystallography. Sci Rep, 7, 2017
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7A6O
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8A9P
| Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, BROMIDE ION, CHLORIDE ION, ... | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | Deposit date: | 2022-06-29 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment To Be Published
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5F7G
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7OL5
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6VD5
| Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Mesoporphyrin IX and Substrate Trichlorophenol | Descriptor: | 1,2-ETHANEDIOL, 2,4,6-trichlorophenol, Dehaloperoxidase B, ... | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T. | Deposit date: | 2019-12-23 | Release date: | 2020-12-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme To Be Published
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5EX5
| Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ADP and inorganic phosphate | Descriptor: | 7-deazaadenosine-5'-diphosphate, 78 kDa glucose-regulated protein, MAGNESIUM ION, ... | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | Deposit date: | 2015-11-23 | Release date: | 2016-06-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
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5EXM
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4QY9
| X-ray structure of the adduct between hen egg white lysozyme and Auoxo3, a cytotoxic gold(III) compound | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ... | Authors: | Russo Krauss, I, Merlino, A. | Deposit date: | 2014-07-24 | Release date: | 2014-11-05 | Last modified: | 2014-11-19 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Interactions of gold-based drugs with proteins: the structure and stability of the adduct formed in the reaction between lysozyme and the cytotoxic gold(iii) compound Auoxo3. Dalton Trans, 43, 2014
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4QYE
| CHK1 kinase domain in complex with diarylpyrazine compound 1 | Descriptor: | 4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid, Serine/threonine-protein kinase Chk1 | Authors: | Appleton, B, Wu, P. | Deposit date: | 2014-07-24 | Release date: | 2014-12-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1. Bioorg.Med.Chem.Lett., 24, 2014
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4QYY
| Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | Deposit date: | 2014-07-26 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase. J.Med.Chem., 57, 2014
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4R0I
| CRYSTAL STRUCTURE of MATRIPTASE in COMPLEX WITH INHIBITOR | Descriptor: | 3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide, SERINE PROTEASE, MATRIPTASE, ... | Authors: | Rao, K.N, Ashok, K.N, Chakshusmathi, G, Rajeev, G, Subramanya, H. | Deposit date: | 2014-07-31 | Release date: | 2015-02-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of O-(3-carbamimidoylphenyl)-l-serine amides as matriptase inhibitors using a fragment-linking approach Bioorg.Med.Chem.Lett., 25, 2015
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8AG1
| Crystal structure of a novel OX40 antibody | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Novel OX40 antibody heavy chain, Novel OX40 antibody light chain, ... | Authors: | Gao, H, Zhou, A. | Deposit date: | 2022-07-19 | Release date: | 2023-07-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.303 Å) | Cite: | Structural Basis of a Novel Agonistic Anti-OX40 Antibody. Biomolecules, 12, 2022
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5F14
| Structure of native hen egg-white lysozyme | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | McGlone, C, Nix, J.C, Page, R.C. | Deposit date: | 2015-11-30 | Release date: | 2016-02-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.148 Å) | Cite: | Investigating the Impact of Polymer Functional Groups on the Stability and Activity of Lysozyme-Polymer Conjugates. Biomacromolecules, 17, 2016
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7OQ6
| Crystal structure of cytochrome P450 Sas16 from Streptomyces asterosporus | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, THIOCYANATE ION | Authors: | Zhang, L, Zhang, S, Bechthold, A, Einsle, O. | Deposit date: | 2021-06-02 | Release date: | 2022-06-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | P450-mediated dehydrotyrosine formation during WS9326 biosynthesis proceeds via dehydrogenation of a specific acylated dipeptide substrate. Acta Pharm Sin B, 13, 2023
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6VDT
| Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-nitrophenol | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dehaloperoxidase B, ... | Authors: | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | Deposit date: | 2019-12-27 | Release date: | 2020-12-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.978 Å) | Cite: | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme To Be Published
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5F2Q
| C-type lectin from Bothrops jararacussu | Descriptor: | C-type lectin BJcuL, CALCIUM ION, SODIUM ION | Authors: | de Padua, R.A.P, Pinheiro, M.P, Sartim, M.A, Sampaio, S.V, Nonato, M.C. | Deposit date: | 2015-12-02 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | C-type lectin from Bothrops jararacussu To Be Published
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6ZS1
| Chaetomium thermophilum CuZn-superoxide dismutase | Descriptor: | COPPER (II) ION, GLYCEROL, PHOSPHATE ION, ... | Authors: | Papageorgiou, A.C, Mohsin, I. | Deposit date: | 2020-07-15 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Crystal Structure of a Cu,Zn Superoxide Dismutase From the Thermophilic Fungus Chaetomium thermophilum. Protein Pept.Lett., 28, 2021
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4R20
| Zebra fish cytochrome P450 17A2 with Abiraterone | Descriptor: | Abiraterone, Cytochrome P450 family 17 polypeptide 2, MERCURY (II) ION, ... | Authors: | Pallan, P.S, Egli, M. | Deposit date: | 2014-08-08 | Release date: | 2014-12-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Structural and Kinetic Basis of Steroid 17 alpha, 20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2. J.Biol.Chem., 290, 2015
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4R2E
| Wilms Tumor Protein (WT1) zinc fingers in complex with methylated DNA | Descriptor: | DNA (5'-D(*AP*GP*CP*GP*TP*GP*GP*GP*(5CM)P*GP*T)-3'), DNA (5'-D(*TP*AP*(5CM)P*GP*CP*CP*CP*AP*CP*GP*C)-3'), Wilms tumor protein, ... | Authors: | Hashimoto, H, Olanrewaju, Y.O, Zheng, Y, Wilson, G.G, Zhang, X, Cheng, X. | Deposit date: | 2014-08-11 | Release date: | 2014-10-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Wilms tumor protein recognizes 5-carboxylcytosine within a specific DNA sequence. Genes Dev., 28, 2014
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7A45
| CO-bound sperm whale myoglobin measured by serial femtosecond crystallography | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Mehrabi, P, Schulz, E.C, Buecker, R. | Deposit date: | 2020-08-19 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison. Sci Adv, 7, 2021
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7A44
| CO-bound sperm whale myoglobin measured by serial synchrotron crystallography | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Mehrabi, P, Schulz, E.C, Buecker, R. | Deposit date: | 2020-08-19 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison. Sci Adv, 7, 2021
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6UVV
| BACE-1 in complex with compound #17 | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
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5EYM
| MEK1 IN COMPLEX WITH BI 847325 | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1 | Authors: | Bader, G, Reiser, U, Zahn, S.K, Treu, M. | Deposit date: | 2015-11-25 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases. Mol.Cancer Ther., 15, 2016
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