7NAL
 
 | | Cryo-EM structure of activated human SARM1 in complex with NMN and 1AD (ARM and SAM domains) | | Descriptor: | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, NAD(+) hydrolase SARM1 | | Authors: | Kerry, P.S, Nanson, J.D, Adams, S, Cunnea, K, Bosanac, T, Kobe, B, Hughes, R.O, Ve, T. | | Deposit date: | 2021-06-21 | | Release date: | 2022-03-23 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
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6V6L
 | | Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one | | Descriptor: | 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION | | Authors: | Bussiere, D.E, Fang, E, Shu, W. | | Deposit date: | 2019-12-05 | | Release date: | 2020-01-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery and optimization of novel pyridines as highly potent and selective glycogen synthase kinase 3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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9B52
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7S24
 | | Crystal structure of the Na+/H+ antiporter NhaA at pH 6.5 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Na(+)/H(+) antiporter NhaA, PENTAETHYLENE GLYCOL | | Authors: | Drew, D, Brock, J, Uzdavinys, P, Matsuoka, R. | | Deposit date: | 2021-09-03 | | Release date: | 2022-08-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the Na + /H + antiporter NhaA at active pH reveals the mechanistic basis for pH sensing.
Nat Commun, 13, 2022
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8DYR
 | | BRD4-D1 in complex with BET inhibitor | | Descriptor: | (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | Deposit date: | 2022-08-04 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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8E17
 | | BRD4-D1 in complex with BET inhibitor | | Descriptor: | (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | Deposit date: | 2022-08-09 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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7MX1
 | | PLK-1 polo-box domain in complex with a high affinity macrocycle synthesized using a novel glutamic acid analog | | Descriptor: | ACE-PRO-LEU-ALA-SER-TPO, N-[(4S)-4,5-diamino-5-oxopentyl]-10-phenyldecanamide, Serine/threonine-protein kinase PLK1 | | Authors: | Grant, R.A, Hymel, D, Yaffe, M.B, Burke, T.R. | | Deposit date: | 2021-05-17 | | Release date: | 2022-03-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Design and synthesis of a new orthogonally protected glutamic acid analog and its use in the preparation of high affinity polo-like kinase 1 polo-box domain - binding peptide macrocycles.
Org.Biomol.Chem., 19, 2021
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7RXF
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7RZN
 | | Crystal Structure of Ferritin grown by microbatch method in presence of agarose and electric field 2.1KV | | Descriptor: | CADMIUM ION, Ferritin light chain, SULFATE ION | | Authors: | Aditya, S, Priyadharshine, R, Maham, I, Miller, J.D, Stojanoff, V. | | Deposit date: | 2021-08-27 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal Structure of Ferritin grown by microbatch method in presence of agarose and electric field 2.1KV
To Be Published
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4YUH
 | | Multiconformer synchrotron model of CypA at 150 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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7S3J
 | | Crystal Structure of AspB P450 in complex with brevianamide F substrates | | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, AspB, GLYCEROL, ... | | Authors: | Newmister, S.A, Shende, V.V, Harris, N.R, Sanders, J.N, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2021-09-07 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Angew.Chem.Int.Ed.Engl., 62, 2023
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5MWA
 | | human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid | | Descriptor: | 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Kramer, J.S, Pogoryelov, D, Sorrell, F.J, Fox, N, Chaikuad, A, Knapp, S, Proschak, E. | | Deposit date: | 2017-01-18 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of first in vivo active inhibitors of soluble epoxide hydrolase (sEH) phosphatase domain.
J.Med.Chem., 2019
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7N5B
 | | Structure of AtAtm3 in the outward-facing conformation | | Descriptor: | ABC transporter B family member 25, mitochondrial, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fan, C, Rees, D.C. | | Deposit date: | 2021-06-05 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Glutathione binding to the plant At Atm3 transporter and implications for the conformational coupling of ABC transporters.
Elife, 11, 2022
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5KKW
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7N4T
 | | Low conductance mechanosensitive channel YnaI | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Low conductance mechanosensitive channel YnaI | | Authors: | Catalano, C, Ben-Hail, D, Qiu, W, des Georges, A, Guo, Y. | | Deposit date: | 2021-06-04 | | Release date: | 2022-04-20 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Cryo-EM Structure of Mechanosensitive Channel YnaI Using SMA2000: Challenges and Opportunities.
Membranes (Basel), 11, 2021
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7N5A
 | | Structure of AtAtm3 in the closed conformation | | Descriptor: | ABC transporter B family member 25, mitochondrial, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fan, C, Rees, D.C. | | Deposit date: | 2021-06-05 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.95 Å) | | Cite: | Glutathione binding to the plant At Atm3 transporter and implications for the conformational coupling of ABC transporters.
Elife, 11, 2022
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7RYW
 | | Crystal structure of Ferritin grown by the microbatch method in the presence of Agarose | | Descriptor: | CADMIUM ION, Ferritin light chain, SULFATE ION | | Authors: | Aditya, S, Priyadharshine, R, Maham, I, Miller, D.J, Stojanoff, V. | | Deposit date: | 2021-08-26 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Crystal structure of Ferritin grown by microbatch method in the presence of agarose
To Be Published
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7ALN
 | | Cryo-EM structure of the divergent actomyosin complex from Plasmodium falciparum Myosin A in the Rigor state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin-1, Jasplakinolide, ... | | Authors: | Robert-Paganin, J, Xu, X.-P, Swift, M.F, Auguin, D, Robblee, J.P, Lu, H, Fagnant, P.M, Krementsova, E.B, Trybus, K.M, Houdusse, A, Volkmann, N, Hanein, D. | | Deposit date: | 2020-10-06 | | Release date: | 2021-04-28 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.77 Å) | | Cite: | The actomyosin interface contains an evolutionary conserved core and an ancillary interface involved in specificity.
Nat Commun, 12, 2021
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7RZX
 | | Crystal Structure of Ferritin grown by microbatch method in presence of agarose and electric field 4.3KV | | Descriptor: | CADMIUM ION, Ferritin light chain, SULFATE ION | | Authors: | Aditya, S, Priyadharshine, R, Maham, I, Miller, J.D, Stojanoff, V. | | Deposit date: | 2021-08-27 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Crystal Structure of Ferritin grown by microbatch method in presence of agarose and electric field 4.3KV
To Be Published
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5YDM
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7SEH
 | | Glucose-6-phosphate 1-dehydrogenase (K403QdLtL) | | Descriptor: | Glucose-6-phosphate 1-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mathews, I.I, Garcia, A.A, Wakatsuki, S, Mochly-Rosen, D. | | Deposit date: | 2021-09-30 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Stabilization of glucose-6-phosphate dehydrogenase oligomers enhances catalytic activity and stability of clinical variants.
J.Biol.Chem., 298, 2022
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9ARC
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7RY4
 | | Multi-conformer model of Ketosteroid Isomerase Y57F/D40N mutant from Pseudomonas Putida (pKSI) bound to a transition state analog at 250 K | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | | Deposit date: | 2021-08-24 | | Release date: | 2022-11-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Ensemble-function relationships to dissect mechanisms of enzyme catalysis.
Sci Adv, 8, 2022
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7RXK
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6VHU
 | | Klebsiella oxytoca NpsA N-terminal subdomain in space group P21 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Kreitler, D.F, Gulick, A.M. | | Deposit date: | 2020-01-10 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca.
Acs Infect Dis., 6, 2020
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