4QX2
 
 | | Cry3A Toxin structure obtained by injecting Bacillus thuringiensis cells in an XFEL beam, collecting data by serial femtosecond crystallographic methods and processing data with the cctbx.xfel software suite | | Descriptor: | Pesticidal crystal protein cry3Aa | | Authors: | Sawaya, M.R, Cascio, D, Gingery, M, Rodriguez, J, Goldschmidt, L, Colletier, J.-P, Messerschmidt, M, Boutet, S, Koglin, J.E, Williams, G.J, Brewster, A.S, Nass, K, Hattne, J, Botha, S, Doak, R.B, Shoeman, R.L, DePonte, D.P, Park, H.-W, Federici, B.A, Sauter, N.K, Schlichting, I, Eisenberg, D. | | Deposit date: | 2014-07-17 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Protein crystal structure obtained at 2.9 angstrom resolution from injecting bacterial cells into an X-ray free-electron laser beam.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6GX3
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1 | | Descriptor: | 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-26 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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6GXA
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 2 | | Descriptor: | (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-27 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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6GXW
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 4 | | Descriptor: | (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-27 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.071 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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6GXU
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 3 | | Descriptor: | (~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-27 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.917 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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8T8Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-23 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T7Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-21 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T6D
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-15 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T6G
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nugyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-15 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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5K5B
 | | Wild-type PAS-GAF fragment from Deinococcus radiodurans BphP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, ACETATE ION, ... | | Authors: | Takala, H, Edlund, P, Claesson, E, Ihalainen, J.A, Westenhoff, S. | | Deposit date: | 2016-05-23 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The room temperature crystal structure of a bacterial phytochrome determined by serial femtosecond crystallography.
Sci Rep, 6, 2016
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6B5X
 | | Beta-Lactamase, unmixed shards crystal form | | Descriptor: | Beta-lactamase, PHOSPHATE ION | | Authors: | Pandey, S. | | Deposit date: | 2017-09-29 | | Release date: | 2018-06-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography.
BMC Biol., 16, 2018
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4UXW
 | | Structure of delta4-DgkA-apo in 9.9 MAG | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (4S)-2-METHYL-2,4-PENTANEDIOL, DIACYLGLYCEROL KINASE, ... | | Authors: | Li, D, Pye, V.E, Aragao, D, Caffrey, M. | | Deposit date: | 2014-08-27 | | Release date: | 2015-09-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Ternary Structure Reveals Mechanism of a Membrane Diacylglycerol Kinase.
Nat.Commun., 6, 2015
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4UXX
 | | Structure of delta4-DgkA with AMPPCP in 9.9 MAG | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Li, D, Vogeley, L, Caffrey, M. | | Deposit date: | 2014-08-27 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Ternary Structure Reveals Mechanism of a Membrane Diacylglycerol Kinase.
Nat.Commun., 6, 2015
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4UYO
 | | Structure of delta7-DgkA in 7.9 MAG by serial femtosecond crystatallography to 2.18 angstrom resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate, (2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate, CITRATE ANION, ... | | Authors: | Li, D, Howe, N, Other, O, Caffrey, M. | | Deposit date: | 2014-09-02 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Ternary Structure Reveals Mechanism of a Membrane Diacylglycerol Kinase.
Nat.Commun., 6, 2015
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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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7AQ1
 | | Crystal structure of human mature meprin beta in complex with the specific inhibitor MWT-S-270 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Linnert, M, Parthier, C, Fritz, C. | | Deposit date: | 2020-10-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.413 Å) | | Cite: | Structure and Dynamics of Meprin beta in Complex with a Hydroxamate-Based Inhibitor.
Int J Mol Sci, 22, 2021
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8C6C
 | | Light SFX structure of D.m(6-4)photolyase at 300ps time delay | | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Cellini, A, Kumar, M, Nimmrich, A, Mutisya, J, Furrer, A, Beale, E.V, Carrillo, M, Malla, T.N, Maj, P, Dworkowskic, F, Cirelli, C, Ozerovi, D, Bacellar, C, Strandfuss, J, Weinert, T, Ihalainen, J.A, Yuan Wahlgren, W, Westenhoff, S. | | Deposit date: | 2023-01-11 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography.
Nat.Chem., 16, 2024
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8C6H
 | | Light SFX structure of D.m(6-4)photolyase at 2ps time delay | | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Cellini, A, Kumar, M, Nimmrich, A, Mutisya, J, Furrer, A, Beale, E.V, Carrillo, M, Malla, T.N, Maj, P, Dworkowskic, F, Cirelli, C, Ozerovi, D, Bacellar, C, Strandfuss, J, Weinert, T, Ihalainen, J.A, Yuan Wahlgren, W, Westenhoff, S. | | Deposit date: | 2023-01-11 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography.
Nat.Chem., 16, 2024
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8C1U
 | | SFX structure of D.m(6-4)photolyase | | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Cellini, A, Kumar, M, Nimmrich, A, Mutisya, J, Furrer, A, Beale, E.V, Carrillo, M, Malla, T.N, Maj, P, Dworkowskic, F, Cirelli, C, Ozerovi, D, Bacellar, C, Strandfuss, J, Weinert, T, Ihalainen, J.A, Yuan Wahlgren, W, Westenhoff, S. | | Deposit date: | 2022-12-21 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography.
Nat.Chem., 16, 2024
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8C69
 | | Light SFX structure of D.m(6-4)photolyase at 100 microsecond time delay | | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Cellini, A, Kumar, M, Nimmrich, A, Mutisya, J, Furrer, A, Beale, E.V, Carrillo, M, Malla, T.N, Maj, P, Dworkowskic, F, Cirelli, C, Ozerovi, D, Bacellar, C, Strandfuss, J, Weinert, T, Ihalainen, J.A, Yuan Wahlgren, W, Westenhoff, S. | | Deposit date: | 2023-01-11 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography.
Nat.Chem., 16, 2024
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8C6A
 | | Light SFX structure of D.m(6-4)photolyase at 1ps time delay | | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Cellini, A, Kumar, M, Nimmrich, A, Mutisya, J, Furrer, A, Beale, E.V, Carrillo, M, Malla, T.N, Maj, P, Dworkowskic, F, Cirelli, C, Ozerovi, D, Bacellar, C, Strandfuss, J, Weinert, T, Ihalainen, J.A, Yuan Wahlgren, W, Westenhoff, S. | | Deposit date: | 2023-01-11 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography.
Nat.Chem., 16, 2024
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8C6B
 | | Light SFX structure of D.m(6-4)photolyase at 20ps time delay | | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Cellini, A, Kumar, M, Nimmrich, A, Mutisya, J, Furrer, A, Beale, E.V, Carrillo, M, Malla, T.N, Maj, P, Dworkowskic, F, Cirelli, C, Ozerovi, D, Bacellar, C, Strandfuss, J, Weinert, T, Ihalainen, J.A, Yuan Wahlgren, W, Westenhoff, S. | | Deposit date: | 2023-01-11 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography.
Nat.Chem., 16, 2024
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8C6F
 | | Light SFX structure of D.m(6-4)photolyase at 400fs time delay | | Descriptor: | Cryptochrome-1, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Cellini, A, Kumar, M, Nimmrich, A, Mutisya, J, Furrer, A, Beale, E.V, Carrillo, M, Malla, T.N, Maj, P, Dworkowskic, F, Cirelli, C, Ozerovi, D, Bacellar, C, Strandfuss, J, Weinert, T, Ihalainen, J.A, Yuan Wahlgren, W, Westenhoff, S. | | Deposit date: | 2023-01-11 | | Release date: | 2023-11-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography.
Nat.Chem., 16, 2024
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3MOR
 | | Crystal structure of Cathepsin B from Trypanosoma Brucei | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Cathepsin B-like cysteine protease, ... | | Authors: | Cupelli, K, Stehle, T. | | Deposit date: | 2010-04-23 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | In vivo protein crystallization opens new routes in structural biology.
Nat.Methods, 9, 2012
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8BO3
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | | Descriptor: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, 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 (1.841 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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