4X4P
 
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7QZG
 | | SFX structure of dye-type peroxidase DtpB N245A variant in the ferric state | | Descriptor: | Dyp-type peroxidase family, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Axford, D.A, Owen, R.L, Tosha, T, Sugimoto, H, Owada, S. | | Deposit date: | 2022-01-31 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Acs Catalysis, 12, 2022
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8FKJ
 | | Yeast ATP Synthase in conformation-3, at pH 6 | | Descriptor: | ATP synthase protein 8, ATP synthase subunit 4, mitochondrial, ... | | Authors: | Sharma, S, Patel, H, Luo, M, Mueller, D.M, Liao, M. | | Deposit date: | 2022-12-21 | | Release date: | 2024-01-24 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Conformational ensemble of yeast ATP synthase at low pH reveals unique intermediates and plasticity in F 1 -F o coupling.
Nat.Struct.Mol.Biol., 31, 2024
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6QGK
 | | Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound | | Descriptor: | 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | | Deposit date: | 2019-01-11 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
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8FL8
 | | Yeast ATP Synthase structure in presence of MgATP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase protein 8, ... | | Authors: | Sharma, S, Patel, H, Luo, M, Mueller, D.M, Liao, M. | | Deposit date: | 2022-12-21 | | Release date: | 2024-01-17 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Conformational ensemble of yeast ATP synthase at low pH reveals unique intermediates and plasticity in F 1 -F o coupling.
Nat.Struct.Mol.Biol., 31, 2024
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7P1L
 | | The MARK3 Kinase Domain Bound To AA-CS-1-008 | | Descriptor: | 1,2-ETHANEDIOL, 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine, MAP/microtubule affinity-regulating kinase 3 | | Authors: | Dederer, V, Preuss, F, Chatterjee, D, Vlassova, A, Mathea, S, Axtman, A, Knapp, S. | | Deposit date: | 2021-07-01 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration.
J.Med.Chem., 65, 2022
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7T02
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6FWG
 | | Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with tetramannoside yeast mannan fragment | | Descriptor: | ACETATE ION, Glycosyl hydrolase family 71, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-methyl alpha-D-mannopyranoside | | Authors: | Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2018-03-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
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6YRD
 | | SFX structure of dye-type peroxidase DtpB in the ferryl state | | Descriptor: | MAGNESIUM ION, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Lucic, M, Axford, D.A, Owen, R.L, Worrall, J.A.R, Hough, M.A. | | Deposit date: | 2020-04-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6FWQ
 | | Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-1,3-mannobiose and alpha-1,2-mannobiose | | Descriptor: | Glycosyl hydrolase family 71, SODIUM ION, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose, ... | | Authors: | Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2018-03-07 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
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7OMA
 | | Thosea asigna virus RdRP domain elongation complex | | Descriptor: | MAGNESIUM ION, PYROPHOSPHATE 2-, RNA (5'-R(P*AP*AP*AP*UP*UP*UP*U)-3'), ... | | Authors: | Ferrero, D.S, Falqui, M, Verdaguer, N. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Snapshots of a Non-Canonical RdRP in Action.
Viruses, 13, 2021
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5LVP
 | | Human PDK1 Kinase Domain in Complex with an HM-Peptide Bound to the PIF-Pocket | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Cell Chem Biol, 23, 2016
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7P7D
 | | Rabbit muscle Glycogen Phosphorylase T state | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form | | Authors: | Stravodimos, G.A, Leonidas, D.D. | | Deposit date: | 2021-07-19 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Glycogen phosphorylase revisited: extending the resolution of the R- and T-state structures of the free enzyme and in complex with allosteric activators.
Acta Crystallogr.,Sect.F, 77, 2021
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7QUJ
 | | Structure of NsNEPS2, a 7S-cis-trans nepetalactone synthase | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, NsNEPS2 | | Authors: | Hernandez Lozada, N.J, Hong, B, Wood, J.C, Caputi, L, Basquin, J, Chuang, L, Kunert, M, Rodriguez Lopez, C.R, Langley, C, Zhao, D, Buell, C.R, Lichman, B.R, O'Connor, S.E. | | Deposit date: | 2022-01-18 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biocatalytic routes to stereo-divergent iridoids.
Nat Commun, 13, 2022
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6NWC
 | | PYL10 bound to the ABA pan-agonist 3CB | | Descriptor: | 1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid, Abscisic acid receptor PYL10 | | Authors: | Peterson, F.C, Vaidya, A, Jensen, D.R, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2019-02-06 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Dynamic control of plant water use using designed ABA receptor agonists.
Science, 366, 2019
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7OM7
 | | Thosea asigna virus RdRP domain in complex with RNA and nucleotide UMPNPP | | Descriptor: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, DI(HYDROXYETHYL)ETHER, MANGANESE (II) ION, ... | | Authors: | Ferrero, D.S, Falqui, M, Verdaguer, N. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Snapshots of a Non-Canonical RdRP in Action.
Viruses, 13, 2021
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7QIB
 | | Crystal structure of Mycobacterium hassiacum glucosyl-3-phosphoglycerate synthase at pH 8.5 in complex with UDP | | Descriptor: | CHLORIDE ION, Glucosyl-3-phosphoglycerate synthase, MAGNESIUM ION, ... | | Authors: | Silva, A, Nunes-Costa, D, Barbosa Pereira, P.J, Macedo-Ribeiro, S. | | Deposit date: | 2021-12-14 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of Mycobacterium hassiacum glucosyl-3-phosphoglycerate synthase at pH 8.5 in complex with UDP
To Be Published
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4YI3
 | | Crystal structure of Gpb in complex with 4a | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Kantsadi, A.L, Chatzileontiadou, D.S.M, Stravodimos, G.A, Leonidas, D.D. | | Deposit date: | 2015-02-27 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Glycogen phosphorylase as a target for type 2 diabetes: synthetic, biochemical, structural and computational evaluation of novel N-acyl-N -( beta-D-glucopyranosyl) urea inhibitors.
Curr Top Med Chem, 15, 2015
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8OVW
 | | Cryo-EM structure of CBF1-CCAN bound topologically to centromeric DNA | | Descriptor: | C0N3 DNA, Centromere-binding protein 1, Inner kinetochore subunit AME1, ... | | Authors: | Dendooven, T.D, Zhang, Z, Yang, J, McLaughlin, S, Schwabb, J, Scheres, S, Yatskevich, S, Barford, D. | | Deposit date: | 2023-04-26 | | Release date: | 2023-08-09 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM structure of the complete inner kinetochore of the budding yeast point centromere.
Sci Adv, 9, 2023
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5N20
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | Descriptor: | B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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7P8K
 | | Crystal structure of in planta processed AvrRps4 in complex with the WRKY domain of RRS1 | | Descriptor: | Avirulence protein,Avirulence protein, Disease resistance protein RRS1, ZINC ION | | Authors: | Mukhi, N, Brown, H, Gorenkin, D, Ding, P, Bentham, A.R, Jones, J.D.G, Banfield, M.J. | | Deposit date: | 2021-07-23 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Perception of structurally distinct effectors by the integrated WRKY domain of a plant immune receptor.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7QI9
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8CZ8
 | | Novel Anti-Mesothelin Antibodies Enable Crystallography of the Intact Mesothelin Ectodo- main and Engineering of Potent, T cell-engaging Bispecific Therapeutics | | Descriptor: | Mesothelin, cleaved form, SULFATE ION, ... | | Authors: | Bandaranayake, A.D, Rupert, P.B, Lin, I, Pilat, K, Ruff, R.O, Friend, D.J, Chan, M.K, Clarke, M, Carter, J, Meshinchi, S, Mehlin, C, Olson, J.M, Strong, R.K, Correnti, C.E. | | Deposit date: | 2022-05-24 | | Release date: | 2023-06-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel mesothelin antibodies enable crystallography of the intact mesothelin ectodomain and engineering of potent, T cell-engaging bispecific therapeutics
Front. Drug Discov., 3, 2023
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8FB9
 | | LH2-LH3 antenna in anti parallel configuration embedded in a nanodisc | | Descriptor: | BACTERIOCHLOROPHYLL A, LYCOPENE, Light-harvesting protein B-800/850 alpha chain, ... | | Authors: | Toporik, H, Harris, D, Schlau-Cohen, G.S, Mazor, Y. | | Deposit date: | 2022-11-29 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (6.4 Å) | | Cite: | Elucidating interprotein energy transfer dynamics within the antenna network from purple bacteria.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5JLW
 | | AntpHD with 15bp DNA duplex R-monothioated at Cytidine-8 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*AP*GP*AP*AP*AP*GP*CP*(C7R)P*AP*TP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*CP*TP*AP*AP*TP*GP*GP*CP*TP*TP*TP*C)-3'), ... | | Authors: | White, M.A, Zandarashvili, L, Iwahara, J, Nguyen, D. | | Deposit date: | 2016-04-27 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.088 Å) | | Cite: | Stereospecific Effects of Oxygen-to-Sulfur Substitution in DNA Phosphate on Ion Pair Dynamics and Protein-DNA Affinity.
Chembiochem, 17, 2016
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