7MAE
 
 | | HIV-1 Protease (I84V) in Complex with PU1 (LR3-46) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.735 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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8Z47
 | | Beta-galactosidase from Bacteroides xylanisolvens (ligand-free) | | Descriptor: | Beta-galactosidase, alpha-D-galactopyranose | | Authors: | Nakajima, M, Motouchi, S, Kobayashi, K. | | Deposit date: | 2024-04-16 | | Release date: | 2025-01-01 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure and function of a beta-1,2-galactosidase from Bacteroides xylanisolvens, an intestinal bacterium.
Commun Biol, 8, 2025
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9DOD
 | | Crystal structure of PRMT5:MEP50 in complex with PRT543 | | Descriptor: | 1,2-ETHANEDIOL, 7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein WDR77, ... | | Authors: | Leal, R.A, Pitis, P.M, Dou, Y, Lin, H, Wang, M, Xu, C. | | Deposit date: | 2024-09-18 | | Release date: | 2025-02-12 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Phase Ib study of PRT543, an oral protein arginine methyltransferase 5 (PRMT5) inhibitor, in patients with advanced splicing factor-mutant myeloid malignancies.
Leukemia, 39, 2025
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4QTT
 | | Structure of S. cerevisiae Bud23-Trm112 complex involved in formation of m7G1575 on 18S rRNA (apo-form) | | Descriptor: | 1,2-ETHANEDIOL, DODECAETHYLENE GLYCOL, Multifunctional methyltransferase subunit TRM112, ... | | Authors: | Letoquart, J, Huvelle, E, Wacheul, L, Bourgeois, G, Zorbas, C, Graille, M, Heurgue-Hamard, V, Lafontaine, D.L.J. | | Deposit date: | 2014-07-09 | | Release date: | 2014-12-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and functional studies of Bud23-Trm112 reveal 18S rRNA N7-G1575 methylation occurs on late 40S precursor ribosomes.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6VYD
 | | Terpenoid Cyclase FgGS in Complex with Mg, Inorganic Pyrophosphate, and Benzyltriethylammonium cation | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Herbst-Gervasoni, C.J, Christianson, D.W. | | Deposit date: | 2020-02-26 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Discovery of the cryptic function of terpene cyclases as aromatic prenyltransferases.
Nat Commun, 11, 2020
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7QVQ
 | | Human telomeric DNA G-quadruplex of a gold(III) complex containing the 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine ligand | | Descriptor: | 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex, POTASSIUM ION, human telomeric DNA | | Authors: | Bazzicalupi, C, Ryde, U, Gratteri, P, Bergmann, J. | | Deposit date: | 2022-01-23 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis.
Int J Mol Sci, 23, 2022
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9E4U
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5MGM
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6TAL
 | | 3C-like protease from Southampton virus complexed with FMOPL000227a. | | Descriptor: | 5-ethyl-1,3,4-thiadiazol-2-amine, DIMETHYL SULFOXIDE, Genome polyprotein, ... | | Authors: | Guo, J, Cooper, J.B. | | Deposit date: | 2019-10-29 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | In crystallo-screening for discovery of human norovirus 3C-like protease inhibitors.
J Struct Biol X, 4, 2020
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6W26
 | | Terpenoid Cyclase FgGS in Complex with Mg, Inorganic Pyrophosphate, and Imidazole | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, IMIDAZOLE, ... | | Authors: | Herbst-Gervasoni, C.J, Christianson, D.W. | | Deposit date: | 2020-03-05 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of the cryptic function of terpene cyclases as aromatic prenyltransferases.
Nat Commun, 11, 2020
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7ZSL
 | | human purine nucleoside phosphorylase in complex with JS-196 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Purine nucleoside phosphorylase, ... | | Authors: | Djukic, S, Pachl, P, Rezacova, P. | | Deposit date: | 2022-05-07 | | Release date: | 2023-05-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
J.Med.Chem., 66, 2023
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7ZSQ
 | | human purine nucleoside phosphorylase in complex with JS-555 | | Descriptor: | 1,2-ETHANEDIOL, 6-tungstotellurate(VI), DI(HYDROXYETHYL)ETHER, ... | | Authors: | Djukic, S, Pachl, P, Rezacova, P. | | Deposit date: | 2022-05-08 | | Release date: | 2023-05-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
J.Med.Chem., 66, 2023
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8DI5
 | | Cryo-EM structure of SARS-CoV-2 Beta (B.1.351) spike protein in complex with VH domain F6 (focused refinement of RBD and VH F6) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, VH F6 | | Authors: | Zhu, X, Saville, J.W, Mannar, D, Berezuk, A.M, Subramaniam, S. | | Deposit date: | 2022-06-28 | | Release date: | 2022-08-24 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Potent and broad neutralization of SARS-CoV-2 variants of concern (VOCs) including omicron sub-lineages BA.1 and BA.2 by biparatopic human VH domains.
Iscience, 25, 2022
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8P1T
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470 | | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.442 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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9DQ9
 | | Borrelia burgdorferi LDH with NADH and oxamate | | Descriptor: | CALCIUM ION, L-lactate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Lynch, M.J. | | Deposit date: | 2024-09-23 | | Release date: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Borrelia burgdorferi LDH with NADH and oxamate
To Be Published
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7ZU6
 | | Polyoxidovanadate interaction with proteins: crystal structure of lysozyme bound to tetra-vanadate ion (structure 1) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CYCLO-TETRAMETAVANADATE, Lysozyme, ... | | Authors: | Tito, G, Merlino, A, Ferraro, G. | | Deposit date: | 2022-05-11 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.183 Å) | | Cite: | Stabilization and Binding of [V 4 O 12 ] 4- and Unprecedented [V 20 O 54 (NO 3 )] n- to Lysozyme upon Loss of Ligands and Oxidation of the Potential Drug V IV O(acetylacetonato) 2.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8RJ7
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4R93
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | | Descriptor: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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7ZTW
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5MP0
 | | Human m7GpppN-mRNA Hydrolase (DCP2, NUDT20) Catalytic Domain | | Descriptor: | 1,2-ETHANEDIOL, m7GpppN-mRNA hydrolase | | Authors: | Mathea, S, Salah, E, Velupillai, S, Tallant, C, Pike, A.C.W, Bushell, S.R, Faust, B, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Huber, K. | | Deposit date: | 2016-12-15 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Human m7GpppN-mRNA Hydrolase (DCP2, NUDT20) Catalytic Domain
To Be Published
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7MC3
 | | Solution structure of Miz-1 zinc finger 12 | | Descriptor: | Isoform 2 of Zinc finger and BTB domain-containing protein 17, ZINC ION | | Authors: | Boisvert, O, Lavigne, P. | | Deposit date: | 2021-04-01 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Zinc Fingers 10 and 11 of Miz-1 undergo conformational exchange to achieve specific DNA binding.
Structure, 30, 2022
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7MC1
 | | Solution structure of Miz-1 Zinc finger 10 | | Descriptor: | Isoform 2 of Zinc finger and BTB domain-containing protein 17, ZINC ION | | Authors: | Boisvert, O, Lavigne, P. | | Deposit date: | 2021-04-01 | | Release date: | 2021-04-28 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Zinc Fingers 10 and 11 of Miz-1 undergo conformational exchange to achieve specific DNA binding.
Structure, 30, 2022
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7MC2
 | | Solution structure of Miz-1 Zinc finger 11 H586Y | | Descriptor: | Isoform 2 of Zinc finger and BTB domain-containing protein 17, ZINC ION | | Authors: | Boisvert, O, Lavigne, P. | | Deposit date: | 2021-04-01 | | Release date: | 2021-04-28 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Zinc Fingers 10 and 11 of Miz-1 undergo conformational exchange to achieve specific DNA binding.
Structure, 30, 2022
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4QYF
 | | CHK1 kinase domain in complex with aminopyrazine compound 13 | | Descriptor: | 4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid, Serine/threonine-protein kinase Chk1 | | Authors: | Appleton, B, Wu, P. | | Deposit date: | 2014-07-24 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Bioorg.Med.Chem.Lett., 24, 2014
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6W50
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2020-03-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
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