8OFT
 
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8SRX
 | | Crystal structure of BAK-BAX heterodimer with lysoPC | | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator BAX, Bcl-2 homologous antagonist/killer, ... | | Authors: | Brouwer, J.M, Czabotar, P.E, Colman, P.M, Miller, M.S. | | Deposit date: | 2023-05-07 | | Release date: | 2023-12-27 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 291, 2024
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4X58
 | | Anthranilate phosphoribosyl transferase variant N138A from Mycobacterium tuberculosis in complex with PRPP and Mg | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Anthranilate phosphoribosyltransferase, D-MALATE, ... | | Authors: | Cookson, T.V.M, Evans, G.L, Parker, E.J, Lott, J.S. | | Deposit date: | 2014-12-04 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structures of Mycobacterium tuberculosis Anthranilate Phosphoribosyltransferase Variants Reveal the Conformational Changes That Facilitate Delivery of the Substrate to the Active Site.
Biochemistry, 54, 2015
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7B6L
 | | Crystal structure of MurE from E.coli in complex with Z57299368 | | Descriptor: | (1-ethyl-1H-benzoimidazol-2-yl)-furan-2-ylmethyl-aminee, ISOPROPYL ALCOHOL, UDP-N-acetylmuramoyl-L-alanyl-D-glutamate-2,6-diaminopimelate ligase | | Authors: | Koekemoer, L, Steindel, M, Fairhead, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Krojer, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Crystal structure of MurE from E.coli
To Be Published
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4WP7
 | | Structure of human ALDH1A1 with inhibitor CM026 | | Descriptor: | 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-10-17 | | Release date: | 2015-02-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
J.Med.Chem., 58, 2015
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8W1Y
 | | 2.30 angstrom resolution intermediate crystal structure of KatG from Mycobacterium tuberculosis with an MYW-OOH cofactor soaked with peroxide for 1 minute | | Descriptor: | Catalase-peroxidase, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Li, J, Duan, R, Liu, A. | | Deposit date: | 2024-02-19 | | Release date: | 2024-10-23 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Indole N-Linked Hydroperoxyl Adduct of Protein-Derived Cofactor Modulating Catalase-Peroxidase Functions.
Angew.Chem.Int.Ed.Engl., 63, 2024
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6W5J
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d | | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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8CKL
 | | Semaphorin-5A TSR 3-4 domains in complex with sucrose octasulfate (SOS) | | Descriptor: | 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose-(1-2)-1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose, Semaphorin-5A, alpha-D-mannopyranose | | Authors: | Nagy, G.N, Duman, R, Harlos, K, El Omari, K, Wagner, A, Jones, E.Y. | | Deposit date: | 2023-02-15 | | Release date: | 2024-02-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Structure and function of Semaphorin-5A glycosaminoglycan interactions.
Nat Commun, 15, 2024
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8K4L
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6PYP
 | | Binary Complex of Human Glycerol 3-Phosphate Dehydrogenase, R269A mutant | | Descriptor: | 2,2-bis(hydroxymethyl)propane-1,3-diol, Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic, ... | | Authors: | Gulick, A.M. | | Deposit date: | 2019-07-30 | | Release date: | 2020-07-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-phosphate Dehydrogenase.
Acs Catalysis, 10, 2020
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8OK9
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5N3O
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3-oxazol-5-yl)aniline, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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6HI3
 | | The ATAD2 bromodomain in complex with compound 4 | | Descriptor: | 2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2018-08-29 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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8ZMU
 | | GLUTAMATE DEHYDROGENASE (W89F-MUTANT) FROM THERMOCOCCUS PROFUNDUS IN THE UNLIGANDED STATE | | Descriptor: | ACETIC ACID, GLYCEROL, Glutamate dehydrogenase, ... | | Authors: | Wakabayashi, T, Matsui, Y, Masayoshi, M. | | Deposit date: | 2024-05-23 | | Release date: | 2024-06-05 | | Last modified: | 2025-06-18 | | Method: | X-RAY DIFFRACTION (2.028 Å) | | Cite: | CryoEM and crystal structure analyses reveal the indirect role played by Trp89 in glutamate dehydrogenase enzymatic reactions.
Febs J., 292, 2025
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8EZH
 | | A tethered niacin-derived pincer complex with a nickel-carbon bond in lactate racemase R98A/R100A variant modeled with sulfite-NPN adduct | | Descriptor: | (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Gatreddi, S, Hausinger, R.P, Hu, J. | | Deposit date: | 2022-10-31 | | Release date: | 2023-01-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Irreversible inactivation of lactate racemase by sodium borohydride reveals reactivity of the nickel-pincer nucleotide cofactor.
Acs Catalysis, 13, 2023
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8RD0
 | | HUWE1 WWE domain in complex with compound 3 | | Descriptor: | (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid, CHLORIDE ION, E3 ubiquitin-protein ligase HUWE1 | | Authors: | Muenzker, L, Boettcher, J. | | Deposit date: | 2023-12-07 | | Release date: | 2024-07-31 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.765 Å) | | Cite: | A ligand discovery toolbox for the WWE domain family of human E3 ligases.
Commun Biol, 7, 2024
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8SVN
 | | Crystal structure of the apo form of pregnane X receptor ligand binding domain | | Descriptor: | Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SV7
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9LFU
 | | Crystal structure of human RIP3 kinase domain complexed with LK01003 | | Descriptor: | 2-cyclopentyl-~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine, Receptor-interacting serine/threonine-protein kinase 3 | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2025-01-09 | | Release date: | 2025-05-07 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Structure-based design of potent and selective inhibitors targeting RIPK3 for eliminating on-target toxicity in vitro.
Nat Commun, 16, 2025
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9LFW
 | | Crystal structure of mouse RIP3 kinase domain(R69H) complexed with LK01003 | | Descriptor: | 2-cyclopentyl-~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine, Receptor-interacting serine/threonine-protein kinase 3 | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2025-01-09 | | Release date: | 2025-05-07 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structure-based design of potent and selective inhibitors targeting RIPK3 for eliminating on-target toxicity in vitro.
Nat Commun, 16, 2025
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4H7R
 | | Crystal structure of a parallel 4-helix coiled coil CC-Hex-II | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CC-Hex-II, GLYCEROL | | Authors: | Chi, B, Zaccai, N.R, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2012-09-20 | | Release date: | 2014-02-05 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | TBA
To be Published
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6QFT
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidin 1b | | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
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8K9V
 | | Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 3 (ADKI3) | | Descriptor: | GLYCEROL, LYSINE, Lysine--tRNA ligase, ... | | Authors: | Zhou, J, Xia, M, Yang, G, Li, P, Fang, P. | | Deposit date: | 2023-08-01 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure-guided conversion from an anaplastic lymphoma kinase inhibitor into Plasmodium lysyl-tRNA synthetase selective inhibitors.
Commun Biol, 7, 2024
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9L14
 | | Crystal structure of the monobody CL-1 in complex with the Escherichia coli adenylate kinase | | Descriptor: | Adenylate kinase, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Nakamura, I, Amesaka, H, Tanaka, S.I, Matsuo, T. | | Deposit date: | 2024-12-13 | | Release date: | 2025-06-04 | | Last modified: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Binding mechanism of adenylate kinase-specific monobodies.
Febs Lett., 599, 2025
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7RB5
 | | Room temperature structure of hAChE in complex with substrate analog 4K-TMA | | Descriptor: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2021-07-05 | | Release date: | 2021-09-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
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