8T2H
 
 | | DYRK1A complex with DYR530 | | Descriptor: | (4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, GLYCEROL, ... | | Authors: | Montfort, W.R, Basantes, L.E. | | Deposit date: | 2023-06-06 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of DYR684, a Potent, Selective, Metabolically Stable, DYRK1A/B PROTAC utilizing a Novel Cereblon Molecular Glue
To Be Published
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6ZLK
 | | Equilibrium Structure of UDP-Glucuronic acid 4-epimerase from Bacillus cereus in complex with UDP-Glucuronic acid/UDP-Galacturonic acid and NAD | | Descriptor: | (2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid, Epimerase domain-containing protein, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Mattevi, A. | | Deposit date: | 2020-06-30 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystallographic snapshots of UDP-glucuronic acid 4-epimerase ligand binding, rotation, and reduction.
J.Biol.Chem., 295, 2020
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6QRK
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6H98
 | | Native crystal structure of anaerobic ergothioneine biosynthesis enzyme from Chlorobium limicola. | | Descriptor: | CHLORIDE ION, ETHANOL, FORMIC ACID, ... | | Authors: | Leisinger, F, Burn, R, Meury, M, Lukat, P, Seebeck, F.P. | | Deposit date: | 2018-08-03 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Mechanistic Basis for Anaerobic Ergothioneine Biosynthesis.
J.Am.Chem.Soc., 141, 2019
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6ZJF
 | | Crystal structure of STK17B (DRAK2) in complex with AP-229 | | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | | Authors: | Chaikuad, A, Picado, A, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-28 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
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6HK3
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | | Descriptor: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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6G3Z
 | | Sulfolobus sulfataricus 2-keto-3-deoxygluconate (KDG) aldolase complex with D-KDPG | | Descriptor: | 2-dehydro-3-deoxy-phosphogluconate/2-dehydro-3-deoxy-6-phosphogalactonate aldolase, 2-keto 3 deoxy 6 phospho gluconate, ISOPROPYL ALCOHOL | | Authors: | Crennell, S.J. | | Deposit date: | 2018-03-26 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Insights into the Substrate Specificity of Archaeal Entner-Doudoroff Aldolases: The Structures of Picrophilus torridus 2-Keto-3-deoxygluconate Aldolase and Sulfolobus solfataricus 2-Keto-3-deoxy-6-phosphogluconate Aldolase in Complex with 2-Keto-3-deoxy-6-phosphogluconate.
Biochemistry, 57, 2018
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5VXR
 | | The antigen-binding fragment of MAb24 in complex with a peptide from Hepatitis C Virus E2 epitope I (412-423) | | Descriptor: | GLYCEROL, MAb24 Variable Heavy Chain,MAb24 Variable Heavy Chain, MAb24 Variable Light Chain,MAb24 Variable Light Chain, ... | | Authors: | Hardy, J.M, Gu, J, Boo, I, Drummer, H.E, Coulibaly, F.J. | | Deposit date: | 2017-05-24 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Escape of Hepatitis C Virus from Epitope I Neutralization Increases Sensitivity of Other Neutralization Epitopes.
J. Virol., 92, 2018
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8T5J
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5HLF
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6QRN
 | | Galectin-10 complexed with ribose | | Descriptor: | Galectin-10, beta-D-ribopyranose | | Authors: | Verstraete, K, Verschueren, K.H.G. | | Deposit date: | 2019-02-19 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Protein crystallization promotes type 2 immunity and is reversible by antibody treatment.
Science, 364, 2019
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6ZK6
 | | Protein Phosphatase 1 (PP1) T320E mutant | | Descriptor: | FE (III) ION, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Salvi, F, Barabas, O, Koehn, M. | | Deposit date: | 2020-06-29 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Towards Dissecting the Mechanism of Protein Phosphatase-1 Inhibition by Its C-Terminal Phosphorylation.
Chembiochem, 22, 2021
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6QRV
 | | X-ray radiation dose series on xylose isomerase - 2.63 MGy | | Descriptor: | 1,2-ETHANEDIOL, ISOPROPYL ALCOHOL, MAGNESIUM ION, ... | | Authors: | Taberman, H, Bury, C.S, van der Woerd, M.J, Snell, E.H, Garman, E.F. | | Deposit date: | 2019-02-19 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structural knowledge or X-ray damage? A case study on xylose isomerase illustrating both.
J.Synchrotron Radiat., 26, 2019
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8T5T
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6QQ1
 | | Crystal structure of as isolated Y323F mutant of haem-Cu containing nitrite reductase from Ralstonia pickettii | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | | Authors: | Antonyuk, S.V, Shenoy, R.T, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S. | | Deposit date: | 2019-02-16 | | Release date: | 2019-11-06 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis.
Acs Catalysis, 9, 2019
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6HK7
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 | | Descriptor: | 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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8T5N
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7LZR
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5VZ6
 | | HIV Reverse Transcriptase complexed with (E)-3-(pyrimidin-2-yl)-N-(5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-3-yl)acrylamide | | Descriptor: | 3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide, HIV Reverse Transcriptase | | Authors: | Yan, Y, Su, H.P. | | Deposit date: | 2017-05-26 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | HIV Reverse Transcriptase complexed with inhibitor
To Be Published
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8T7W
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7LUG
 | | Crystal structure of the pnRFP B30Y mutant | | Descriptor: | PHOSPHATE ION, Red Fluorescent pnRFP B30Y mutant | | Authors: | Huang, M, Ng, H.L, Pang, Y, Zhang, S, Fan, Y, Yeh, H, Xiong, Y, Li, X, Ai, H. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Development, Characterization, and Structural Analysis of a Genetically Encoded Red Fluorescent Peroxynitrite Biosensor
To Be Published
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7Q8E
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8BLU
 | | The PDZ domains of human SDCBP | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ALANINE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Daniel-Mozo, M, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2022-11-10 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The PDZ domains of human SDCBP
To Be Published
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6HKM
 | | Crystal structure of Compound 1 with ERK5 | | Descriptor: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | | Authors: | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | Deposit date: | 2018-09-07 | | Release date: | 2019-02-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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7QT4
 | | Antibody FenAb709 - fentanyl complex | | Descriptor: | 2-[2-[2-[2-[[5-oxidanylidene-5-[2-[4-[phenyl(propanoyl)amino]piperidin-1-yl]ethylamino]pentanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoic acid, Antibody heavy chain, Antibody light chain | | Authors: | Zeelen, J.P, Straaten van, M, Stebbins, C.E. | | Deposit date: | 2022-01-14 | | Release date: | 2023-05-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl.
Cell Rep, 42, 2023
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