8UC4
 
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8UC5
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6ZBX
 | | Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6- alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, ... | | Authors: | Schroeder, S, Offen, W.A, Jin, Y, De Boer, C, Enoterpi, J, Marino, L, van der Marel, G.A, Codee, J.D.C, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2020-06-09 | | Release date: | 2021-04-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases.
Chemistry, 27, 2021
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8P9X
 | | Vitamin D receptor complex with Xe4Me agonist ligand | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 2, ... | | Authors: | Rochel, N. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
Br.J.Pharmacol., 181, 2024
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8P9W
 | | vitamin D receptor complex with Xe4MeCF3 analog | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Belorusova, A.Y, Rochel, N. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
Br.J.Pharmacol., 181, 2024
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6MCK
 | | p97 D1D2 with CB5083 bound | | Descriptor: | 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide, Transitional endoplasmic reticulum ATPase | | Authors: | Xia, D, Tang, W.K. | | Deposit date: | 2018-08-31 | | Release date: | 2019-01-23 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (3.77 Å) | | Cite: | Structural Basis of p97 Inhibition by the Site-Selective Anticancer Compound CB-5083.
Mol. Pharmacol., 95, 2019
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6P5M
 | | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent | | Descriptor: | 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 | | Authors: | Hoffman, I.D, Skene, R.J. | | Deposit date: | 2019-05-30 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
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5L7V
 | | Crystal Structure of BvGH123 with bond transition state analog Galthiazoline. | | Descriptor: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, glycoside hydrolase | | Authors: | Roth, C, Petricevic, M, John, A, Goddard-Borger, E.D, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-06-03 | | Release date: | 2017-03-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and mechanistic insights into a Bacteroides vulgatus retaining N-acetyl-beta-galactosaminidase that uses neighbouring group participation.
Chem. Commun. (Camb.), 52, 2016
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8BMW
 | | SsoCsm | | Descriptor: | CRISPR-associated Cas7 paralog (Type III-D), CRISPR-associated protein Cas10 (Type III-D), CRISPR-associated protein Cas5 (Type III-D), ... | | Authors: | Spagnolo, L, White, M.F. | | Deposit date: | 2022-11-11 | | Release date: | 2023-03-01 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure of the Saccharolobus solfataricus type III-D CRISPR effector.
Curr Res Struct Biol, 5, 2023
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8Y8R
 | | Cryo-EM structure of AQP3 Y212T in DDM micelle | | Descriptor: | Aquaporin-3, DODECYL-BETA-D-MALTOSIDE | | Authors: | Kozai, D, Suzuki, S, Kamegawa, A, Nishikawa, K, Suzuki, H, Fujiyoshi, Y. | | Deposit date: | 2024-02-06 | | Release date: | 2025-03-19 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | Narrowed pore conformations of aquaglyceroporins AQP3 and GlpF.
Nat Commun, 16, 2025
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6N9N
 | | Crystal structure of murine GSDMD | | Descriptor: | Gasdermin-D | | Authors: | Liu, Z, Wang, C, Yang, J, Xiao, T.S. | | Deposit date: | 2018-12-03 | | Release date: | 2019-06-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal Structures of the Full-Length Murine and Human Gasdermin D Reveal Mechanisms of Autoinhibition, Lipid Binding, and Oligomerization.
Immunity, 51, 2019
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8QCE
 | | Dispersin from Lactiplantibacillus paraplantarum DispLp | | Descriptor: | 1,2-ETHANEDIOL, 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Males, A, Moroz, O.V, Blagova, E, Munch, A, Hansen, G.H, Johansen, A.H, Ostergaard, L.H, Segura, D.R, Eddenden, A, Due, A.V, Gudmand, M, Salomon, J, Sorensen, S.R, Cairo, J.L.F, Pache, R.A, Vejborg, R.M, Davies, G.J, Wilson, K.S. | | Deposit date: | 2023-08-25 | | Release date: | 2025-03-12 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Expansion of the diversity of dispersin scaffolds.
Acta Crystallogr D Struct Biol, 81, 2025
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8QAK
 | | Dispersin from Terribacillus saccharophilus DispTs3 | | Descriptor: | ACETATE ION, Glycoside hydrolase family 20 catalytic domain-containing protein | | Authors: | Males, A, Moroz, O.V, Blagova, E, Munch, A, Hansen, G.H, Johansen, A.H, Ostergaard, L.H, Segura, D.R, Eddenden, A, Due, A.V, Gudmand, M, Salomon, J, Sorensen, S.R, Cairo, J.L.F, Pache, R.A, Vejborg, R.M, Davies, G.J, Wilson, K.S. | | Deposit date: | 2023-08-22 | | Release date: | 2025-03-12 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Expansion of the diversity of dispersin scaffolds.
Acta Crystallogr D Struct Biol, 81, 2025
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8QB6
 | | Dispersin from Terribacillus saccharophilus DispTs2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE, Dispersin | | Authors: | Males, A, Moroz, O.V, Blagova, E, Munch, A, Hansen, G.H, Johansen, A.H, Ostergaard, L.H, Segura, D.R, Eddenden, A, Due, A.V, Gudmand, M, Salomon, J, Sorensen, S.R, Cairo, J.L.F, Pache, R.A, Vejborg, R.M, Davies, G.J, Wilson, K.S. | | Deposit date: | 2023-08-24 | | Release date: | 2025-03-12 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Expansion of the diversity of dispersin scaffolds.
Acta Crystallogr D Struct Biol, 81, 2025
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8QNZ
 | | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem | | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1-BUTANOL, BROMIDE ION, ... | | Authors: | Zhou, Q, He, Y, Jin, Y. | | Deposit date: | 2023-09-27 | | Release date: | 2023-11-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity.
Acs Cent.Sci., 9, 2023
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6OJA
 | | Crystal structure of the N. meningitides methionine-binding protein in its L-methionine bound conformation | | Descriptor: | Lipoprotein, METHIONINE | | Authors: | Nguyen, P.T, Lai, J.Y, Kaiser, J.T, Rees, D.C. | | Deposit date: | 2019-04-11 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structures of the Neisseria meningitides methionine-binding protein MetQ in substrate-free form and bound to l- and d-methionine isomers.
Protein Sci., 28, 2019
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8VZ9
 | | Crystal structure of mouse MAIT M2A TCR-MR1-5-OP-RU complex | | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Ciacchi, L, Rossjohn, J, Awad, W. | | Deposit date: | 2024-02-11 | | Release date: | 2024-04-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Mouse mucosal-associated invariant T cell receptor recognition of MR1 presenting the vitamin B metabolite, 5-(2-oxopropylideneamino)-6-d-ribitylaminouracil.
J.Biol.Chem., 300, 2024
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6W4Z
 | | Galectin-8N terminal domain in complex with Methyl 3-O-[3-O-benzyloxy]-malonyl-beta-D-galactopyranoside | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Galectin-8, ... | | Authors: | Patel, B, Kishor, C, Blanchard, H. | | Deposit date: | 2020-03-12 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Rational Design and Synthesis of Methyl-beta-d-galactomalonyl Phenyl Esters as Potent Galectin-8 N Antagonists.
J.Med.Chem., 63, 2020
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6H3K
 | | Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722. | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK, ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine | | Authors: | Woodward, H.L, Hoelder, S. | | Deposit date: | 2018-07-19 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722).
J. Med. Chem., 61, 2018
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6MP8
 | | X-ray crystal structure of VioC bound to Fe(II), D-arginine, and 2-oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent L-arginine hydroxylase, D-ARGININE, ... | | Authors: | Dunham, N.P, Boal, A.K. | | Deposit date: | 2018-10-05 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | alpha-Amine Desaturation of d-Arginine by the Iron(II)- and 2-(Oxo)glutarate-Dependent l-Arginine 3-Hydroxylase, VioC.
Biochemistry, 57, 2018
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4YKK
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8PXN
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | | Descriptor: | (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2023-07-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8WWW
 | | Crystal structure of the adenylation domain of SyAstC | | Descriptor: | Carrier domain-containing protein, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Li, Z, Zhu, Z, Zhu, D, Shen, Y. | | Deposit date: | 2023-10-27 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Functional Application of the Single-Module NRPS-like d-Alanyltransferase in Maytansinol Biosynthesis
Acs Catalysis, 14, 2024
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6F9H
 | | Crystal structure of Barley Beta-Amylase complexed with 4-S-alpha-D-glucopyranosyl-(1,4-dideoxy-4-thio-nojirimycin) | | Descriptor: | 1,4-dideoxy-4-thio-nojirimycin, Beta-amylase, CHLORIDE ION, ... | | Authors: | Moncayo, M.A, Rodrigues, L.L, Stevenson, C.E.M, Ruzanski, C, Rejzek, M, Lawson, D.M, Angulo, J, Field, R.A. | | Deposit date: | 2017-12-14 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis, biological and structural analysis of prospective glycosyl-iminosugar prodrugs: impact on germination
To be published
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7UJ5
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