8RXR
 
 | | Crystal structure of VPS34 in complex with inhibitor SB02024 | | Descriptor: | 4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Tresaugues, L, Yu, Y, Bogdan, M, Parpal, S, Silvander, C, Lindstrom, J, Simeon, J, Timson, M.J, Al-Hashimi, H, Smith, B.D, Flynn, D.L, Viklund, J, Martinsson, J, De Milito, A, Andersson, M. | | Deposit date: | 2024-02-07 | | Release date: | 2024-03-20 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Combining VPS34 inhibitors with STING agonists enhances type I interferon signaling and anti-tumor efficacy.
Mol Oncol, 18, 2024
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8RXU
 | | Crystal structure of octaheme nitrite reductase from Trichlorobacter ammonificans in space group P21 | | Descriptor: | CALCIUM ION, HEME C, Octaheme nitrite reductase, ... | | Authors: | Polyakov, K.M, Safonova, T.N, Osipov, E, Popov, A.N, Tikhonova, T.V, Popov, V.O. | | Deposit date: | 2024-02-08 | | Release date: | 2024-03-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.737 Å) | | Cite: | Crystal structure of octaheme nitrite reductase from Trichlorobacter ammonificans in space group P21
To Be Published
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8RXX
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8RYT
 | | Structural characterization of Thogoto Virus nucleoprotein provides insights into RNA encapsidation and assembly | | Descriptor: | Nucleoprotein | | Authors: | Roske, Y, Mikirtumov, V, Daumke, O, Kudryashev, M, Dick, A. | | Deposit date: | 2024-02-09 | | Release date: | 2024-06-19 | | Last modified: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (18 Å) | | Cite: | Structural characterization of Thogoto Virus nucleoprotein provides insights into viral RNA encapsidation and RNP assembly.
Structure, 32, 2024
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8RZB
 | | IL-1beta in complex with covalent DEL hit | | Descriptor: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid, Interleukin-1 beta | | Authors: | Rondeau, J.-M, Lehmann, S. | | Deposit date: | 2024-02-12 | | Release date: | 2024-05-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches.
J.Med.Chem., 67, 2024
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8RZC
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 11 | | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-02-12 | | Release date: | 2024-02-21 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
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8RZD
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 9 | | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-02-12 | | Release date: | 2024-02-21 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
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8RZE
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 10 | | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-02-12 | | Release date: | 2024-02-21 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for inhibition of the SARS-CoV-2 nsp16 by substrate-based dual site inhibitors.
Chemmedchem, 2024
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8RZG
 | | ZgGH129 from Zobellia galactanivorans soaked with the product of the reaction ADG (3,6-anhydro-D-galactose). | | Descriptor: | (1~{R},4~{S},5~{R},8~{S})-2,6-dioxabicyclo[3.2.1]octane-4,8-diol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Roret, T, Czjzek, M, Ficko-Blean, E. | | Deposit date: | 2024-02-12 | | Release date: | 2024-07-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Constrained Catalytic Itinerary of a Retaining 3,6-Anhydro-D-Galactosidase, a Key Enzyme in Red Algal Cell Wall Degradation.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8RZH
 | | ZgGH129 from Zobellia galactanivorans in complex with the inhibitor AD-DGJ (3,6-anhydro-D-1-deoxygalactonojirimycin). | | Descriptor: | (1~{R},4~{S},5~{R},8~{S})-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol, 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE, ... | | Authors: | Roret, T, Czjzek, M, Ficko-Blean, E. | | Deposit date: | 2024-02-12 | | Release date: | 2024-07-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Constrained Catalytic Itinerary of a Retaining 3,6-Anhydro-D-Galactosidase, a Key Enzyme in Red Algal Cell Wall Degradation.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8RZI
 | | ZgGH129 from Zobellia galactanivorans soaked with 1,2-diF-ADG (3,6-Anhydro-2-deoxy-2-fluoro-a-D-galactopyranosyl fluoride) resulting in a trapped glycosyl-enzyme intermediate. | | Descriptor: | (1~{R},4~{S},5~{S},8~{S})-4-fluoranyl-2,6-dioxabicyclo[3.2.1]octan-8-ol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Roret, T, Czjzek, M, Ficko-Blean, E. | | Deposit date: | 2024-02-12 | | Release date: | 2024-07-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Constrained Catalytic Itinerary of a Retaining 3,6-Anhydro-D-Galactosidase, a Key Enzyme in Red Algal Cell Wall Degradation.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8RZJ
 | | ZgGH129 from Zobellia galactanivorans in complex with the inhibitor ADG-IF (3,6-anhydro-D-galacto-isofagomine). | | Descriptor: | (1~{R},5~{R},8~{S})-6-oxa-3-azabicyclo[3.2.1]octan-8-ol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Roret, T, Czjzek, M, Ficko-Blean, E. | | Deposit date: | 2024-02-12 | | Release date: | 2024-07-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Constrained Catalytic Itinerary of a Retaining 3,6-Anhydro-D-Galactosidase, a Key Enzyme in Red Algal Cell Wall Degradation.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8RZW
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3,5-bis(chloranyl)pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8RZY
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S00
 | | CpKRS complexed with lysine and an inhibitor | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-oxidanyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, GLYCEROL, ... | | Authors: | Dawson, A, Baragana, B, Caldwell, N. | | Deposit date: | 2024-02-13 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cryptosporidium lysyl-tRNA synthetase inhibitors define the interplay between solubility and permeability required to achieve efficacy.
Sci Transl Med, 16, 2024
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8S01
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-(4-chlorophenyl)-1H-pyrazole, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S04
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | N-(1H-indol-7-yl)methanesulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S06
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-7-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S07
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0A
 | | H. sapiens MCM2-7 hexamer bound to double stranded DNA | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, DNA (22-mer), ... | | Authors: | Greiwe, J.F, Weissmann, F, Diffley, J.F.X, Costa, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-10-02 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | MCM Double Hexamer Loading Visualised with Human Proteins
Nature, 2024
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8S0B
 | | H. sapiens MCM bound to double stranded DNA and ORC6 as part of the MCM-ORC complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (45-mer), DNA replication licensing factor MCM2, ... | | Authors: | Greiwe, J.F, Weissmann, F, Diffley, J.F.X, Costa, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-10-02 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | MCM Double Hexamer Loading Visualised with Human Proteins
Nature, 2024
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8S0D
 | | H. sapiens MCM bound to double stranded DNA and ORC1-6 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (58-mer), DNA replication licensing factor MCM2, ... | | Authors: | Greiwe, J.F, Weissmann, F, Diffley, J.F.X, Costa, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-10-02 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | MCM Double Hexamer Loading Visualised with Human Proteins
Nature, 2024
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8S0H
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0I
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-phenyl-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.929 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8S0J
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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