6XTA
 
 | | Recombinant human butyrylcholinesterase in complex with (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Meden, A, Knez, D, Gobec, S. | | Deposit date: | 2020-01-15 | | Release date: | 2020-10-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors.
Eur.J.Med.Chem., 208, 2020
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8AHW
 | | Structure of DCS-resistant variant D322N of alanine racemase from Mycobacterium tuberculosis | | Descriptor: | 1,2-ETHANEDIOL, Alanine racemase, GLYCEROL | | Authors: | de Chiara, C, Prosser, G, Ogrodowicz, R.W, de Carvalho, L.P.S. | | Deposit date: | 2022-07-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis .
Acs Bio Med Chem Au, 3, 2023
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6HRP
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5EH5
 | | human carbonic anhydrase II in complex with ligand | | Descriptor: | 1.7.6 4-methylpyrimidine-2-sulfonamide, Carbonic anhydrase 2, FORMIC ACID, ... | | Authors: | Ren, B. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.207 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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6QVS
 | | Unliganded structure of the human wild type Beta-galactoside alpha-2,6-sialyltransferase 1 (ST6Gal1) | | Descriptor: | Beta-galactoside alpha-2,6-sialyltransferase 1, DI(HYDROXYETHYL)ETHER, GLYCEROL | | Authors: | Harrus, D, Glumoff, T. | | Deposit date: | 2019-03-04 | | Release date: | 2020-06-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Unliganded and CMP-Neu5Ac bound structures of human alpha-2,6-sialyltransferase ST6Gal I at high resolution.
J.Struct.Biol., 212, 2020
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5FWD
 | | Crystal Structure of Mus musculus Protein Arginine Methyltransferase 2 with CP2 | | Descriptor: | 1,2-ETHANEDIOL, 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine, CALCIUM ION, ... | | Authors: | Cura, V, Troffer-Charlier, N, Marechal, N, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-02-12 | | Release date: | 2017-03-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Studies of Protein Arginine Methyltransferase 2 Reveal its Interactions with Potential Substrates and Inhibitors.
FEBS J., 284, 2017
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7C3B
 | | Ferredoxin reductase in carbazole 1,9a-dioxygenase (FAD apo form) | | Descriptor: | ACETATE ION, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Ashikawa, Y, Fujimoto, Z, Nojiri, H. | | Deposit date: | 2020-05-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the ferredoxin reductase component of carbazole 1,9a-dioxygenase from Janthinobacterium sp. J3.
Acta Crystallogr D Struct Biol, 77, 2021
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5V2N
 | | Crystal Structure of APO Human SETD8 | | Descriptor: | 1,2-ETHANEDIOL, N-lysine methyltransferase KMT5A | | Authors: | Skene, R.J. | | Deposit date: | 2017-03-05 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The dynamic conformational landscape of the protein methyltransferase SETD8.
Elife, 8, 2019
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7C3A
 | | Ferredoxin reductase in carbazole 1,9a-dioxygenase | | Descriptor: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Ashikawa, Y, Fujimoto, Z, Nojiri, H. | | Deposit date: | 2020-05-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the ferredoxin reductase component of carbazole 1,9a-dioxygenase from Janthinobacterium sp. J3.
Acta Crystallogr D Struct Biol, 77, 2021
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5EHN
 | | mAChE-syn TZ2PA5 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Marchot, P. | | Deposit date: | 2015-10-28 | | Release date: | 2016-01-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
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7SX3
 | | Human NALCN-FAM155A-UNC79-UNC80 channelosome with CaM bound, conformation 1/2 | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kschonsak, M, Chua, H.C, Weidling, C, Chakouri, N, Noland, C.L, Schott, K, Chang, T, Tam, C, Patel, N, Arthur, C.P, Leitner, A, Ben-Johny, M, Ciferri, C, Pless, S.A, Payandeh, J. | | Deposit date: | 2021-11-22 | | Release date: | 2021-12-29 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural architecture of the human NALCN channelosome.
Nature, 603, 2022
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4XJR
 | | The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed | | Descriptor: | (6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dirr, L, El-Deeb, I, Guillon, P, Carroux, C, Chavas, L, von Itzstein, M. | | Deposit date: | 2015-01-08 | | Release date: | 2015-02-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed.
Angew.Chem.Int.Ed.Engl., 54, 2015
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5EHR
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9J3E
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6OT1
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8SWA
 | | Crystal structure of the human S-adenosylmethionine synthetase 1 in complex with SAM and PPNP | | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Bruemmer, K.J, Pham, V.N, Toh, J.D.W. | | Deposit date: | 2023-05-18 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Formaldehyde regulates S -adenosylmethionine biosynthesis and one-carbon metabolism.
Science, 382, 2023
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6L8S
 | | High resolution crystal structure of crustacean hemocyanin. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Masuda, T, Mikami, B, Baba, S. | | Deposit date: | 2019-11-07 | | Release date: | 2020-05-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | The high-resolution crystal structure of lobster hemocyanin shows its enzymatic capability as a phenoloxidase.
Arch.Biochem.Biophys., 688, 2020
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6GVH
 | | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | | Descriptor: | 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | | Deposit date: | 2018-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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8JAM
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9JTT
 | | Crystal Structure of Beta-glucosidase from the Indigo-producing Plant Polygonum tinctorium | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Yoneda, K, Himeno, M, Sakuraba, H, Ohshima, T. | | Deposit date: | 2024-10-07 | | Release date: | 2025-08-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal Structure of Beta-glucosidase from the Indigo-producing Plant Polygonum tinctorium
To Be Published
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6RRY
 | | GOLGI ALPHA-MANNOSIDASE II in complex with (2S,3R)-2-(Hydroxymethyl)-1,2,3,6-tetrahydro-3-pyridinol | | Descriptor: | (2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol, 1,2-ETHANEDIOL, Alpha-mannosidase 2, ... | | Authors: | Armstrong, Z, Lahav, D, Johnson, R, Kuo, C.L, Beenakker, T.J.M, de Boer, C, Wong, C.S, van Rijssel, E.R, Debets, M, Geurink, P.P, Ovaa, H, van der Stelt, M, Codee, J.D.C, Aerts, J.M.F.G, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2019-05-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Manno- epi -cyclophellitols Enable Activity-Based Protein Profiling of Human alpha-Mannosidases and Discovery of New Golgi Mannosidase II Inhibitors.
J.Am.Chem.Soc., 142, 2020
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6L2Q
 | | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | | Descriptor: | (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... | | Authors: | Guo, J, Chen, B, Zhou, H. | | Deposit date: | 2019-10-05 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping.
Eur.J.Med.Chem., 187, 2019
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7SG0
 | | W316 TCR in complex with HLA-DQ2-omega1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DQ2-glia-omega1 peptide, ... | | Authors: | Ciacchi, L, Farenc, C, Petersen, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2021-10-04 | | Release date: | 2022-02-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of T cell receptor specificity and cross-reactivity of two HLA-DQ2.5-restricted gluten epitopes in celiac disease.
J.Biol.Chem., 298, 2022
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6I6N
 | | Papaver somniferum O-methyltransferase 1 | | Descriptor: | (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol, O-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Cabry, M.P, Offen, W.A, Winzer, T, Li, Y, Graham, I.A, Davies, G.J, Saleh, P. | | Deposit date: | 2018-11-15 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation
Acs Catalysis, 2019
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7SG1
 | | XPA5 TCR in complex with HLA-DQ2-alpha1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Ciacchi, L, Farenc, C, Petersen, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2021-10-04 | | Release date: | 2022-02-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis of T cell receptor specificity and cross-reactivity of two HLA-DQ2.5-restricted gluten epitopes in celiac disease.
J.Biol.Chem., 298, 2022
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