PDB: 82129 resultsInfo pagesStatus searchChemie searchBIRD

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8C1N	FMDV 3D polymerase in complex with 3B1 protein solved in P212121 space group Descriptor: ACETATE ION, GLYCEROL, Protein 3B-1, ... Authors: Ferrer-Orta, C, Veraguer, N. Deposit date: 2022-12-20 Release date: 2023-04-26 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Dual role of the foot-and-mouth disease virus 3B1 protein in the replication complex: As protein primer and as an essential component to recruit 3Dpol to membranes. Plos Pathog., 19, 2023
8C1L	Crystal structure of HNF4 alpha LBD in complexes with palmitic acid and GRIP-1 peptide Descriptor: 1,2-ETHANEDIOL, Hepatocyte nuclear factor 4-alpha, Nuclear receptor coactivator 2, ... Authors: Ni, X, Merk, D, Zhubi, R, Knapp, S, Structural Genomics Consortium (SGC) Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structure of HNF4 alpha LBD in complexes with palmitic acid and GRIP-1 peptide To Be Published
8C1K	Aurora A kinase in complex with TPX2-inhibitor CAM2602 Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... Authors: Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (2.43 Å) Cite: Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
8C1I	Aurora A kinase in complex with TPX2-inhibitor 10 Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... Authors: Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (2.81 Å) Cite: Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
8C1H	Aurora A kinase in complex with TPX2-inhibitor 8 Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... Authors: Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (2.233 Å) Cite: Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
8C1G	Aurora A kinase in complex with TPX2-inhibitor 7 Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... Authors: Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (1.96 Å) Cite: Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
8C1F	Aurora A kinase in complex with TPX2-inhibitor 6 Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide, ADENOSINE-5'-DIPHOSPHATE, ... Authors: Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (1.924 Å) Cite: Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
8C1D	Aurora A kinase in complex with TPX2-inhibitor 9 Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... Authors: Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (2.115 Å) Cite: Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
8C1A	SARS-CoV-2 NSP3 macrodomain in complex with aztreonam Descriptor: 1,2-ETHANEDIOL, Replicase polyprotein 1ab, aztreonam Authors: Schuller, M, Ahel, I. Deposit date: 2022-12-20 Release date: 2023-03-08 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors. Pathogens, 12, 2023
8C19	SARS-CoV-2 NSP3 macrodomain in complex with 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine Descriptor: 1,2-ETHANEDIOL, Non-structural protein 3, [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone Authors: Schuller, M, Ahel, I. Deposit date: 2022-12-20 Release date: 2023-03-08 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors. Pathogens, 12, 2023
8C17	Crystal structure of TEAD4 in complex with peptide 1 Descriptor: GLYCEROL, MYRISTIC ACID, Stapled peptide, ... Authors: Scheufler, C, Kallen, J. Deposit date: 2022-12-20 Release date: 2023-03-15 Last modified: 2024-05-29 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Biochemical and Structural Characterization of a Peptidic Inhibitor of the YAP:TEAD Interaction That Binds to the alpha-Helix Pocket on TEAD. Acs Chem.Biol., 18, 2023
8C15	Aurora A kinase in complex with TPX2-inhibitor 3 Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... Authors: Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (2.41 Å) Cite: Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agents To be published
8C14	Aurora A kinase in complex with TPX2-inhibitor 9 Descriptor: (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... Authors: Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. Deposit date: 2022-12-20 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (1.93 Å) Cite: Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published
8C13	Crystal structure of pVHL:ElonginC:ElonginB complex bound to PROTAC JW48 Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... Authors: Kraemer, A, Weckesser, J, Knapp, S, Structural Genomics Consortium (SGC) Deposit date: 2022-12-20 Release date: 2022-12-28 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization. Cell Chem Biol, 30, 2023
8C12	Identification of an intermediate activation state of PAK5 reveals a novel mechanism of kinase inhibition. Descriptor: PAK5-Af17, Serine/threonine-protein kinase PAK 5 Authors: Martin, H.L, Turner, A.L, Trinh, C.H, Bayliss, R.W, Tomlinson, D.C. Deposit date: 2022-12-19 Release date: 2023-10-25 Method: X-RAY DIFFRACTION (1.549 Å) Cite: Affimer-mediated locking of p21-activated kinase 5 in an intermediate activation state results in kinase inhibition. Cell Rep, 42, 2023
8C11	BRD4 in complex with 2-(2-(4-(3,5-dimethylisoxazol-4-yl)-1H-pyrazol-1-yl)acetamido)-N-ethylpropanamide Descriptor: (2~{S})-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazol-1-yl]ethanoylamino]-~{N}-ethyl-propanamide, Bromodomain-containing protein 4 Authors: Martin, M.P, Noble, M.E.N. Deposit date: 2022-12-19 Release date: 2023-12-27 Method: X-RAY DIFFRACTION (1.8 Å) Cite: BRD4 complex with compound 22 To Be Published
8C10	Biochemical and structural characterisation of an alkaline family GH5 cellulase from a shipworm symbiont Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GH5 Cellulase, ... Authors: Leiros, I, Vaaje-Kolstad, G. Deposit date: 2022-12-19 Release date: 2023-04-19 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1 Å) Cite: Biochemical and structural characterisation of a family GH5 cellulase from endosymbiont of shipworm P. megotara. Biotechnol Biofuels Bioprod, 16, 2023
8C0Y	SARS-CoV2 Omicron BA.1 RBD in complex with CAB-A17 antibody Descriptor: CAB-A17 antibody (variable), Spike protein S2' Authors: Das, H, Hallberg, B.M. Deposit date: 2022-12-19 Release date: 2024-06-19 Last modified: 2024-07-03 Method: ELECTRON MICROSCOPY (2.68 Å) Cite: Structural basis of broad SARS-CoV-2 cross-neutralization by affinity-matured public antibodies. Cell Rep Med, 5, 2024
8C0U	1,6-anhydro-n-actetylmuramic acid kinase (AnmK) in complex with their natural substrates and products Descriptor: (2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid, 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... Authors: Jimenez-Faraco, E, Hermoso, J.A. Deposit date: 2022-12-19 Release date: 2023-09-20 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.112 Å) Cite: Catalytic process of anhydro-N-acetylmuramic acid kinase from Pseudomonas aeruginosa. J.Biol.Chem., 299, 2023
8C0S	Crystal structure of S. aureus BlaR1 sensor domain in complex with an imidazole inhibitor Descriptor: 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1~{H}-imidazole-2-thione, Regulatory protein BlaR1 Authors: Miguel-Ruano, V, Hermoso, J.A. Deposit date: 2022-12-19 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (2 Å) Cite: Restoring Susceptibility to b-Lactam Antibiotics in Methicillin-Sensitive and Methicillin-Resistant Staphylococcus aureus To Be Published
8C0P	Crystal structure of S. aureus BlaR1 sensor domain in complex with a boronate inhibitor Descriptor: Regulatory protein BlaR1, [1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron Authors: Miguel-Ruano, V, Jimenez-Faraco, E, Hermoso, J.A. Deposit date: 2022-12-19 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.97 Å) Cite: Restoring Susceptibility to b-Lactam Antibiotics in Methicillin-Sensitive and Methicillin-Resistant Staphylococcus aureus To Be Published
8C0O	African cichlid nackednavirus capsid at pH 5.5 Descriptor: C protein Authors: Pfister, S, Rabl, J, Boehringer, D, Meier, B.H. Deposit date: 2022-12-19 Release date: 2023-04-05 Method: ELECTRON MICROSCOPY (3.9 Å) Cite: Structural conservation of HBV-like capsid proteins over hundreds of millions of years despite the shift from non-enveloped to enveloped life-style. Nat Commun, 14, 2023
8C0N	Crystal structure of the red form of the mTagFT fluorescent timer Descriptor: Blue-to-red TagFT fluorescent timer Authors: Boyko, K.M, Nikolaeva, A.Y, Vlaskina, A.V, Agapova, Y.K, Subach, O.M, Popov, V.O, Subach, F.V. Deposit date: 2022-12-19 Release date: 2023-03-08 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Blue-to-Red TagFT, mTagFT, mTsFT, and Green-to-FarRed mNeptusFT2 Proteins, Genetically Encoded True and Tandem Fluorescent Timers. Int J Mol Sci, 24, 2023
8C0L	FC-THF stabilizer of 14-3-3 and ERalpha Descriptor: 14-3-3 protein sigma, ERalpha peptide, Fusicoccin A-THF Authors: Visser, E.J, Ottmann, C. Deposit date: 2022-12-17 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a potential intervention strategy for endocrine resistance in breast cancer To Be Published
8C0F	Tubulin-PTC596 complex Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-fluoranyl-2-(6-fluoranyl-2-methyl-benzimidazol-1-yl)-~{N}4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine, ... Authors: Prota, A.E, Muehlethaler, T, Weetall, M, Steinmetz, M.O. Deposit date: 2022-12-16 Release date: 2022-12-28 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.1005 Å) Cite: Preclinical and Early Clinical Development of PTC596, a Novel Small-Molecule Tubulin-Binding Agent Mol Cancer Ther, 20, 2021

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