8PXT
 
 | | Targeting extended blood antigens by Akkermansia muciniphila enzymes unveils a missing link for generating universal donor blood | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, Beta-N-acetylhexosaminidase, CHLORIDE ION, ... | | Authors: | Jensen, M, Abou Hachem, M, Morth, J.P. | | Deposit date: | 2023-07-24 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Akkermansia muciniphila exoglycosidases target extended blood group antigens to generate ABO-universal blood.
Nat Microbiol, 9, 2024
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8Q6B
 | | The RSL-D32N - sulfonato-calix[8]arene complex, I23 form, citrate pH 4.0, obtained by cross-seeding | | Descriptor: | Fucose-binding lectin protein, GLYCEROL, beta-D-fructopyranose, ... | | Authors: | Flood, R.J, Crowley, P.B. | | Deposit date: | 2023-08-11 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Supramolecular Synthons in Protein-Ligand Frameworks.
Cryst.Growth Des., 24, 2024
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8DTA
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8PXI
 | | Crystal structure of Endothiapepsin soaked with FRG283 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol, DIMETHYL SULFOXIDE, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-07-23 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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9G8K
 | | Structure of K+-dependent Na+-PPase from Thermotoga maritima in complex with Ca2+ and Etidronate | | Descriptor: | (1-hydroxyethane-1,1-diyl)bis(phosphonic acid), CALCIUM ION, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Vidilaseris, K, Liu, J, Goldman, A. | | Deposit date: | 2024-07-23 | | Release date: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Conformational dynamics and asymmetry in multimodal inhibition of membrane-bound pyrophosphatases
Elife, 2024
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9G6T
 | | p53-Y220C Core Domain Covalently Bound to 5-Chloro-6-methylpyrazine-2-carbonitrile Soaked at 5 mM | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-chloranyl-6-methyl-pyrazine-2-carbonitrile, ... | | Authors: | Stahlecker, J, Klett, T, Stehle, T, Boeckler, F.M. | | Deposit date: | 2024-07-19 | | Release date: | 2025-06-11 | | Last modified: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | S N Ar Reactive Pyrazine Derivatives as p53-Y220C Cleft Binders with Diverse Binding Modes.
Drug Des Devel Ther, 19, 2025
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9G6U
 | | p53-Y220C Core Domain Covalently Bound to 3,5-Dichloro-6-Ethylpyrazine-2-carbonitirle Soaked at 5 mM | | Descriptor: | 1,2-ETHANEDIOL, 3,5-bis(chloranyl)-6-ethyl-pyrazine-2-carbonitrile, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Stahlecker, J, Klett, T, Stehle, T, Boeckler, F.M. | | Deposit date: | 2024-07-19 | | Release date: | 2025-06-11 | | Last modified: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | S N Ar Reactive Pyrazine Derivatives as p53-Y220C Cleft Binders with Diverse Binding Modes.
Drug Des Devel Ther, 19, 2025
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8E2N
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8Q2F
 | | Cytochrome P450 BM3 aMOx-A heme domain | | Descriptor: | ACETATE ION, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Klaus, C, Kowal, J.L, Hammer, S.C, Niemann, H.H. | | Deposit date: | 2023-08-02 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (3.43 Å) | | Cite: | Directed Evolution Enables Dynamic Control of Transient Intermediates for Anti-Markovnikov Wacker-Tsuji-Type Oxidation of Unactivated Alkenes
Chemrxiv, 2024
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8ERA
 | | RMC-5552 in complex with mTORC1 and FKBP12 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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8ER6
 | | FKBP12-FRB in Complex with Compound 11 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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8ER7
 | | FKBP12-FRB in Complex with Compound 12 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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8ERX
 | | Structure of chimeric HLA-A*11:01-A*02:01 bound to HIV-1 RT peptide | | Descriptor: | Beta-2-microglobulin, HIV-1 RT, HLA-A*02:01 | | Authors: | Florio, T.J, Ani, O, Young, M.C, Mallik, L, Sgourakis, N.G. | | Deposit date: | 2022-10-13 | | Release date: | 2023-01-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Decoupling peptide binding from T cell receptor recognition with engineered chimeric MHC-I molecules.
Front Immunol, 14, 2023
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9H4E
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8QZO
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9H3I
 | | trans-aconitate decarboxylase Tad1- wild type | | Descriptor: | Trans-aconitate decarboxylase 1 | | Authors: | Zheng, L, Bang, G. | | Deposit date: | 2024-10-16 | | Release date: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Mechanistic and structural insights into the itaconate-producing trans -aconitate decarboxylase Tad1.
Pnas Nexus, 4, 2025
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8QU3
 | | NF-YB/C Heterodimer in Complex with a 13-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, Nuclear transcription factor Y subunit alpha, ... | | Authors: | Arbore, F, Durukan, C, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | | Deposit date: | 2023-10-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y.
Chembiochem, 25, 2024
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8QU4
 | | NF-YB/C Heterodimer in Complex with a 13-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker in an alternative binding pose | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Nuclear transcription factor Y subunit alpha, ... | | Authors: | Arbore, F, Durukan, C, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | | Deposit date: | 2023-10-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y.
Chembiochem, 25, 2024
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8QU2
 | | NF-YB/C Heterodimer in Complex with a 16-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, ... | | Authors: | Durukan, C, Arbore, F, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | | Deposit date: | 2023-10-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y.
Chembiochem, 25, 2024
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9H4G
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8R15
 | | Crystal structure of Fusarium oxysporum NADase I | | Descriptor: | GLYCEROL, TNT domain-containing protein, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Kallio, J.P, Ferrario, E, Stromland, O, Ziegler, M. | | Deposit date: | 2023-11-01 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Evolution of fungal tuberculosis necrotizing toxin (TNT) domain-containing enzymes reveals divergent adaptations to enhance NAD cleavage.
Protein Sci., 33, 2024
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8EBB
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8EB9
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9GFY
 | | Endothiapepsin in complex with pepstatin soaked at pH 7.6 | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, PENTAETHYLENE GLYCOL, ... | | Authors: | Mueller, J.M, Glinca, S. | | Deposit date: | 2024-08-12 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Protonation Effects in Protein-Ligand Complexes - A Case Study of Endothiapepsin and Pepstatin A with Computational and Experimental Methods.
Chemmedchem, 20, 2025
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8EE2
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