6H9T
 
 | | MamM CTD H285D - Cadmium form | | Descriptor: | BETA-MERCAPTOETHANOL, CADMIUM ION, Magnetosome protein MamM, ... | | Authors: | Barber-Zucker, S, Zarivach, R. | | Deposit date: | 2018-08-06 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | MamM CTD H285D - Cadmium form
To Be Published
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8QGW
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5UU3
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8A3Q
 | | Human Plasma Kallekrein in complex with 14W | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Plasma kallikrein, ... | | Authors: | McEwan, P.A. | | Deposit date: | 2022-06-08 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema.
J.Med.Chem., 65, 2022
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6HZE
 | | BP0997, GH138 enzyme targeting pectin rhamnogalacturonan II | | Descriptor: | BPa0997, SODIUM ION, beta-D-galactopyranuronic acid | | Authors: | Basle, A, Cartmell, A, Labourel, A, Gilbert, H. | | Deposit date: | 2018-10-23 | | Release date: | 2019-03-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and functional analyses of glycoside hydrolase 138 enzymes targeting chain A galacturonic acid in the complex pectin rhamnogalacturonan II.
J.Biol.Chem., 294, 2019
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6CK1
 | | Crystal structure of Paracoccus denitrificans AztD | | Descriptor: | A1B2F4 protein, DI(HYDROXYETHYL)ETHER, ZINC ION | | Authors: | Yukl, E.T. | | Deposit date: | 2018-02-27 | | Release date: | 2019-03-06 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structures of AztD provide mechanistic insights into direct zinc transfer between proteins.
Commun Biol, 2, 2019
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7MMY
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7QGL
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6Z7K
 | | Crystal structure of CTX-M-15 in complex with the imine form of hydrolysed tazobactam | | Descriptor: | (2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-05-31 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Penicillanic Acid Sulfones Inactivate the Extended-Spectrum beta-Lactamase CTX-M-15 through Formation of a Serine-Lysine Cross-Link: an Alternative Mechanism of beta-Lactamase Inhibition.
Mbio, 2022
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6H9Y
 | | Unraveling the role of the secretor antigen in human rotavirus attachment to histo-blood group antigens | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Outer capsid protein VP4, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Ciges-Tomas, J.R, Gozalbo-Rovira, R, Vila-Vicent, S, Buesa, J, Santiso-Bellon, C, Monedero, V, Yebra, M.J, Rodriguez-Diaz, J, Marina, A. | | Deposit date: | 2018-08-06 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Unraveling the role of the secretor antigen in human rotavirus attachment to histo-blood group antigens.
Plos Pathog., 15, 2019
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7MDN
 | | Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a | | Descriptor: | Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION, ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide | | Authors: | Lei, M, Freitas, R.F, Dong, A, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-04-05 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Nat.Chem.Biol., 18, 2022
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6Z8Y
 | | Copper transporter OprC | | Descriptor: | Putative copper transport outer membrane porin OprC | | Authors: | Bhamidimarri, S.P, van den Berg, B. | | Deposit date: | 2020-06-02 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Acquisition of ionic copper by the bacterial outer membrane protein OprC through a novel binding site.
Plos Biol., 19, 2021
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5UV8
 | | Interleukin-3 Receptor Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Interleukin-3, ... | | Authors: | Broughton, S.E, Parker, M.W. | | Deposit date: | 2017-02-19 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A dual role for the N-terminal domain of the IL-3 receptor in cell signalling.
Nat Commun, 9, 2018
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8QTL
 | | Aplysia californica acetylcholine-binding protein in complex with Spiroimine (-)-4 S | | Descriptor: | CHLORIDE ION, ISOPROPYL ALCOHOL, Soluble acetylcholine receptor, ... | | Authors: | Sulzenbacher, G, Bourne, Y, Marchot, P. | | Deposit date: | 2023-10-12 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism.
Mar Drugs, 22, 2024
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7ZWQ
 | | Crystal structure of human BCL6 BTB domain in complex with compound 10 | | Descriptor: | 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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7M3I
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6ZCU
 | | syk in complex with 57262_SYKB-AZ13344324-2 | | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, Tyrosine-protein kinase SYK | | Authors: | Read, J.A, Patel, J. | | Deposit date: | 2020-06-12 | | Release date: | 2021-06-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 2b
To Be Published
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8Q9V
 | | S-methylthiourocanate hydratase from Variovorax sp. RA8 in complex with NAD+ and imidazolone propionate | | Descriptor: | 1,2-ETHANEDIOL, 3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid, ACETIC ACID, ... | | Authors: | Vasseur, C.M, Seebeck, F.P. | | Deposit date: | 2023-08-21 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Substrate Specificity of S -Methyl Thiourocanate Hydratase.
Acs Chem.Biol., 19, 2024
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6HAJ
 | | Crystal structure of PAF - p-sulfonatocalix[8]arene complex | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Pc24g00380 protein, sulfonato-calix[8]arene | | Authors: | Alex, J.M, Rennie, M, Engilberge, S, Batta, G, Crowley, P.B. | | Deposit date: | 2018-08-07 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Calixarene-mediated assembly of a small antifungal protein.
Iucrj, 6, 2019
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6CLB
 | | 3.20 A MicroED structure of proteinase K at 7.8 e- / A^2 | | Descriptor: | Proteinase K | | Authors: | Hattne, J, Shi, D, Glynn, C, Zee, C.-T, Gallagher-Jones, M, Martynowycz, M.W, Rodriguez, J.A, Gonen, T. | | Deposit date: | 2018-03-02 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | ELECTRON CRYSTALLOGRAPHY (3.2 Å) | | Cite: | Analysis of Global and Site-Specific Radiation Damage in Cryo-EM.
Structure, 26, 2018
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6ZCP
 | | SYK Kinase domain in complex with azabenzimidazole inhibitor 2b | | Descriptor: | 7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Read, J.A. | | Deposit date: | 2020-06-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | SYK Kinase domain in complex with azabenzimidazole inhibitor 4
To Be Published
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5H8T
 | | Crystal structure of human cellular retinol binding protein 1 in complex with all-trans-retinol | | Descriptor: | RETINOL, Retinol-binding protein 1 | | Authors: | Golczak, M, Arne, J.M, Silvaroli, J.A, Kiser, P.D, Banerjee, S. | | Deposit date: | 2015-12-23 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures.
J.Biol.Chem., 291, 2016
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6GKA
 | | 20 minute Fe2+ soak structure of SynFtn | | Descriptor: | CHLORIDE ION, FE (III) ION, Ferritin | | Authors: | Hemmings, A.M, Bradley, J.M. | | Deposit date: | 2018-05-18 | | Release date: | 2019-01-23 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Reaction of O2with a diiron protein generates a mixed-valent Fe2+/Fe3+center and peroxide.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5HZW
 | | Crystal structure of the orphan region of human endoglin/CD105 in complex with BMP9 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Growth/differentiation factor 2, Maltose-binding periplasmic protein,Endoglin, ... | | Authors: | Bokhove, M, Saito, T, Jovine, L. | | Deposit date: | 2016-02-03 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (4.451 Å) | | Cite: | Structural Basis of the Human Endoglin-BMP9 Interaction: Insights into BMP Signaling and HHT1.
Cell Rep, 19, 2017
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8RB6
 | | Structure of Aldo-Keto Reductase 1C3 (AKR1C3) in complex with an inhibitor M689, with the 3-hydroxy-benzoisoxazole moiety. Resolution 2.0A | | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol, Aldo-keto reductase family 1 member C3, ... | | Authors: | Frydenvang, K, Mirza, O.A. | | Deposit date: | 2023-12-03 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided optimization of 3-hydroxybenzoisoxazole derivatives as inhibitors of Aldo-keto reductase 1C3 (AKR1C3) to target prostate cancer.
Eur.J.Med.Chem., 268, 2024
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