6DXS
| Crystal structure of the LigJ hydratase E284Q mutant substrate complex with (3Z)-2-keto-4-carboxy-3-hexenedioate | Descriptor: | (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid, 4-oxalomesaconate hydratase, ZINC ION | Authors: | Mabanglo, M.F, Raushel, F.M, Hogancamp, T.N. | Deposit date: | 2018-06-29 | Release date: | 2018-09-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure and Reaction Mechanism of the LigJ Hydratase: An Enzyme Critical for the Bacterial Degradation of Lignin in the Protocatechuate 4,5-Cleavage Pathway. Biochemistry, 57, 2018
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8EJX
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4YEA
| Crystal structure of cisplatin bound to a human copper chaperone (dimer) - new refinement | Descriptor: | COPPER (II) ION, Copper transport protein ATOX1, SULFATE ION | Authors: | Shabalin, I.G, Dauter, Z, Jaskolski, M, Minor, W, Wlodawer, A. | Deposit date: | 2015-02-23 | Release date: | 2015-03-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystallography and chemistry should always go together: a cautionary tale of protein complexes with cisplatin and carboplatin. Acta Crystallogr.,Sect.D, 71, 2015
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5JPM
| Structure of the complex of human complement C4 with MASP-2 rebuilt using iMDFF | Descriptor: | Complement C4-A, Mannan-binding lectin serine protease 2, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Croll, T.I, Andersen, G.R. | Deposit date: | 2016-05-03 | Release date: | 2016-08-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.75 Å) | Cite: | Re-evaluation of low-resolution crystal structures via interactive molecular-dynamics flexible fitting (iMDFF): a case study in complement C4. Acta Crystallogr D Struct Biol, 72, 2016
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6Y9S
| Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16 | Descriptor: | ACETATE ION, Glycogen synthase kinase-3 beta, ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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6Y9R
| Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 | Descriptor: | ACETATE ION, GLYCEROL, Glycogen synthase kinase-3 beta, ... | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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4YDX
| Crystal structure of cisplatin bound to a human copper chaperone (monomer) - new refinement | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, Copper transport protein ATOX1, PLATINUM (II) ION, ... | Authors: | Shabalin, I.G, Boal, A.K, Dauter, Z, Jaskolski, M, Minor, W, Rosenzweig, A.C, Wlodawer, A. | Deposit date: | 2015-02-23 | Release date: | 2015-03-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Crystallography and chemistry should always go together: a cautionary tale of protein complexes with cisplatin and carboplatin. Acta Crystallogr.,Sect.D, 71, 2015
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6ZFW
| X-ray structure of the soluble N-terminal domain of T. cruzi PEX-14 | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, GLYCEROL, ... | Authors: | Softley, C.A, Ostertag, M.O, Sattler, M, Popowicz, G.P. | Deposit date: | 2020-06-18 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data. Chem.Commun.(Camb.), 56, 2020
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6ZK0
| 1.47A human IMPase with ebselen | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Inositol monophosphatase 1, ... | Authors: | Bax, B.D, Fenn, G.D. | Deposit date: | 2020-06-29 | Release date: | 2020-09-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallization and structure of ebselen bound to Cys141 of human inositol monophosphatase. Acta Crystallogr.,Sect.F, 76, 2020
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5LIT
| Structure of the DNA duplex d(AAATTT)2 with the potential antiparasitic drug 6XV at 1.25 A resolution | Descriptor: | 4-((4,5-dihydro-1H-imidazol-2-yl)amino)-N-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzamide dihydrochloride, DNA (5'-D(*AP*AP*AP*TP*TP*T)-3'), MAGNESIUM ION | Authors: | Millan, C.R, Dardonville, C, de Koning, H.P, Saperas, N, Lourdes Campos, J. | Deposit date: | 2016-07-15 | Release date: | 2017-06-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Functional and structural analysis of AT-specific minor groove binders that disrupt DNA-protein interactions and cause disintegration of the Trypanosoma brucei kinetoplast. Nucleic Acids Res., 45, 2017
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8HIT
| Crystal structure of anti-CTLA-4 humanized IgG1 MAb--JS007 in complex with human CTLA-4 | Descriptor: | Cytotoxic T-lymphocyte protein 4, JS007-VH, JS007-VL | Authors: | Tan, S, Shi, Y, Wang, Q, Gao, G.F, Guan, J, Chai, Y, Qi, J. | Deposit date: | 2022-11-21 | Release date: | 2023-02-01 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Characterization of the high-affinity anti-CTLA-4 monoclonal antibody JS007 for immune checkpoint therapy of cancer. Mabs, 15, 2023
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8H3W
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7YGG
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7PH1
| Trypsin in complex with BPTI mutant (2S)-2-amino-4-monofluorobutanoic acid | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Dimos, N, Leppkes, J, Koksch, B, Loll, B. | Deposit date: | 2021-08-16 | Release date: | 2022-03-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Water Network in the Binding Pocket of Fluorinated BPTI-Trypsin Complexes─Insights from Simulation and Experiment. J.Phys.Chem.B, 126, 2022
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6EGC
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5YGP
| Human TNFRSF25 death domain mutant-D412E | Descriptor: | SULFATE ION, TNFRSF25 death domain, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Yin, X, Jin, T.C. | Deposit date: | 2017-09-25 | Release date: | 2018-10-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Crystal structure and activation mechanism of DR3 death domain. Febs J., 286, 2019
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7M2T
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8TXS
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1GK7
| HUMAN VIMENTIN COIL 1A FRAGMENT (1A) | Descriptor: | SULFATE ION, VIMENTIN | Authors: | Strelkov, S.V, Herrmann, H, Geisler, N, Zimbelmann, R, Aebi, U, Burkhard, P. | Deposit date: | 2001-08-08 | Release date: | 2002-03-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Conserved Segments 1A and 2B of the Intermediate Filament Dimer: Their Atomic Structures and Role in Filament Assembly. Embo J., 21, 2002
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5YGS
| Human TNFRSF25 death domain | Descriptor: | Human TNRSF25 death domain, SULFATE ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Yin, X, Jin, T. | Deposit date: | 2017-09-26 | Release date: | 2018-10-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.691 Å) | Cite: | Crystal structure and activation mechanism of DR3 death domain. Febs J., 286, 2019
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7RHO
| Human IgG1 Fc fragment, hinge-free, expressed in E. coli | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Fc fragment of human IgG1 | Authors: | Gallagher, D.T. | Deposit date: | 2021-07-18 | Release date: | 2022-11-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Effects of glycans and hinge on dynamics in the IgG1 Fc. J.Biomol.Struct.Dyn., 2023
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6GKF
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5Z0A
| ST0452(Y97N)-GlcNAc binding form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dual sugar-1-phosphate nucleotidylyltransferase | Authors: | Honda, Y, Nakano, S, Ito, S, Dadashipour, M, Zhang, Z, Kawarabayasi, Y. | Deposit date: | 2017-12-19 | Release date: | 2018-10-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Improvement of ST0452N-Acetylglucosamine-1-Phosphate Uridyltransferase Activity by the Cooperative Effect of Two Single Mutations Identified through Structure-Based Protein Engineering Appl. Environ. Microbiol., 84, 2018
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6ZMM
| Crystal structure of human NDRG1 | Descriptor: | CHLORIDE ION, Protein NDRG1 | Authors: | Mustonen, V, Kursula, P, Ruskamo, S. | Deposit date: | 2020-07-03 | Release date: | 2020-12-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Crystal and solution structure of NDRG1, a membrane-binding protein linked to myelination and tumour suppression. Febs J., 288, 2021
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1GTK
| Time-resolved and static-ensemble structural chemistry of hydroxymethylbilane synthase | Descriptor: | 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid, PORPHOBILINOGEN DEAMINASE | Authors: | Helliwell, J.R, Nieh, Y.P, Raftery, J, Cassetta, A, Habash, J, Carr, P.D, Ursby, T, Wulff, M, Thompson, A.W, Niemann, A.C, Haedener, A. | Deposit date: | 2002-01-16 | Release date: | 2003-01-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Time-Resolved and Static-Ensemble Structural Chemistry of Hydroxymethylbilane Synthase Faraday Discuss., 122, 2003
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