5MOS
 
 | | Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine | | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-11-13 | | Method: | NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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6N3P
 | | Crosslinked AcpP=FabZ complex from E. coli Type II FAS | | Descriptor: | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide | | Authors: | Smith, J.L, Dodge, G.J. | | Deposit date: | 2018-11-15 | | Release date: | 2019-03-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and dynamical rationale for fatty acid unsaturation inEscherichia coli.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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7ORQ
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8FV4
 | | EGFR(T790M/V948R) in complex with compound 2 (LN5993) | | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide, ... | | Authors: | Ogboo, B.C, Beyett, T.S, Eck, M.J, Heppner, D.E. | | Deposit date: | 2023-01-18 | | Release date: | 2024-01-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors.
Commun Chem, 7, 2024
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8FFL
 | | Wildtype rat TRPV2 in nanodiscs bound to RR | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Transient receptor potential cation channel subfamily V member 2 | | Authors: | Pumroy, R.A, Protopopova, A.D, Rocereta, J.A, De Jesus-Perez, J.J, Fluck, E.C, Moiseenkova-Bell, V.Y. | | Deposit date: | 2022-12-09 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | Molecular details of ruthenium red pore block in TRPV channels.
Embo Rep., 25, 2024
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7R5B
 | | Crystal structure of BRD4(1) in complex with the inhibitor MPM2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one, Bromodomain-containing protein 4, ... | | Authors: | Huegle, M. | | Deposit date: | 2022-02-10 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | A novel pan-selective bromodomain inhibitor for epigenetic drug design
Eur.J.Med.Chem., 249, 2023
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8TGG
 | | VMAT1 dimer with MPP+ and reserpine | | Descriptor: | 1-methyl-4-phenylpyridin-1-ium, Chromaffin granule amine transporter, reserpine | | Authors: | Ye, J, Liu, B, Li, W. | | Deposit date: | 2023-07-12 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural insights into vesicular monoamine storage and drug interactions.
Nature, 629, 2024
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6NAS
 | | Ternary Complex of Ac-Alpha-Actin with Profilin and AcCoA-NAA80 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETYL COENZYME *A, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Rebowski, G, Boczkowska, M, Dominguez, R. | | Deposit date: | 2018-12-06 | | Release date: | 2020-01-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mechanism of actin N-terminal acetylation.
Sci Adv, 6, 2020
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7R2A
 | | Crystal structure of Ta_Cel5A Y200F variant, apoform | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, EGI, SULFATE ION | | Authors: | Dutoit, R. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of Ta_Cel5A Y200F variant, apoform
To Be Published
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8YQ0
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7R4B
 | | The Bacillus pumilus chorismate mutase | | Descriptor: | 1,2-ETHANEDIOL, Chorismate mutase AroH | | Authors: | Lund, B.A. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | The Bacillus pumilus chorismate mutase
To Be Published
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8TPV
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8YPZ
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8W2C
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6MRF
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7P5O
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5JT0
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate (UDP) and glucosyl-3-phosphoglycerate (GPG) - GpgS*GPG*UDP*Mn2+ | | Descriptor: | (2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid, 1,2-ETHANEDIOL, Glucosyl-3-phosphoglycerate synthase, ... | | Authors: | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | | Deposit date: | 2016-05-09 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Structure, 25, 2017
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6GSD
 | | Plantago Major multifunctional oxidoreductase in complex with progesterone and NADP+ | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PROGESTERONE, Progesterone 5-beta-reductase | | Authors: | Fellows, R, Silva, C, Russo, C.M, Lee, S.G, Jez, J.M, Chisholm, J.D, Zubieta, C, Nanao, M. | | Deposit date: | 2018-06-14 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A multisubstrate reductase from Plantago major: structure-function in the short chain reductase superfamily.
Sci Rep, 8, 2018
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6MZZ
 | | Fluoroacetate dehalogenase, room temperature structure, using first 1 degree of total 3 degree oscillation | | Descriptor: | CALCIUM ION, Fluoroacetate dehalogenase | | Authors: | Finke, A.D, Wierman, J.L, Pare-Labrosse, O, Sarrachini, A, Besaw, J, Mehrabi, P, Gruner, S.M, Miller, R.J.D. | | Deposit date: | 2018-11-06 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fixed-target serial oscillation crystallography at room temperature.
IUCrJ, 6, 2019
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5M9B
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5MAZ
 | | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PA14 IN COMPLEX WITH 3-Thiophenesulfonamide-2,5-dimethyl-N-methyl-beta-L-fucopyranoside | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | | Authors: | Sommer, R, Imberty, A, Titz, A, Varrot, A. | | Deposit date: | 2016-11-07 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of a new class of C-glycoside based inhibitors of the virulence factor LecB from Pseudomonas aeruginosa
To Be Published
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7CPS
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6Y8L
 | | Mycobacterium thermoresistibile GyrB21 in complex with novobiocin | | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN, ... | | Authors: | Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A. | | Deposit date: | 2020-03-05 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase.
J.Antimicrob.Chemother., 75, 2020
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8OF3
 | | Structure of the apoform of ALDEHYDE DEHYDROGENASE 5F1 (ALDH5F1) from the moss Physcomitrium patens | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, PENTAETHYLENE GLYCOL, ... | | Authors: | Morera, S, Kopecny, D, Vigouroux, A. | | Deposit date: | 2023-03-13 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.348 Å) | | Cite: | A study on abiotic stress responses of aldehyde dehydrogenase (ALDH) superfamilies in moss and barley focused on members linked to the GABA shunt pathway
To Be Published
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7P9Y
 | | N-acetylglucosamine kinase from Plesiomonas shigelloides compexed with alpha-N-acetylglucosamine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-glucopyranose, ... | | Authors: | Roy, S, Isupov, M.N, Harmer, N.J, Ames, J.R. | | Deposit date: | 2021-07-28 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Spinning sugars in antigen biosynthesis: characterization of the Coxiella burnetii and Streptomyces griseus TDP-sugar epimerases
J.Biol.Chem., 2022
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