8Q68
 
 | | Crystal structure of TEAD1-YBD in complex with irreversible compound SWTX-143 | | Descriptor: | Transcriptional enhancer factor TEF-1, ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide | | Authors: | Ciesielski, F, Spieser, S.A.H, Marchand, A, Gwaltney, S.L. | | Deposit date: | 2023-08-11 | | Release date: | 2023-10-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A Novel Irreversible TEAD Inhibitor, SWTX-143, Blocks Hippo Pathway Transcriptional Output and Causes Tumor Regression in Preclinical Mesothelioma Models.
Mol.Cancer Ther., 23, 2024
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8QC4
 | | M. tuberculosis salicylate synthase MbtI in complex with 5-(3-carboxyphenyl)furan-2-carboxylic acid | | Descriptor: | 5-(3-carboxyphenyl)furan-2-carboxylic acid, GLYCEROL, SULFATE ION, ... | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2023-08-25 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.578 Å) | | Cite: | Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery.
Pharmaceuticals, 16, 2023
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8QN5
 | | M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form) | | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, AMMONIUM ION, CITRATE ANION, ... | | Authors: | Mori, M, Villa, S, Meneghetti, M, Bellinzoni, M. | | Deposit date: | 2023-09-25 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.544 Å) | | Cite: | Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery.
Pharmaceuticals, 16, 2023
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8W7X
 | | SPS_Carbonic Anhydrases | | Descriptor: | 1,2-ETHANEDIOL, BICARBONATE ION, SPS_Carbon Anhydrase, ... | | Authors: | Chun, I.S, Kim, M.S. | | Deposit date: | 2023-08-31 | | Release date: | 2024-09-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | structure of SPS_Carbon Anhydrase
To Be Published
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5EBH
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8RPC
 | | Crystal structure of PfCLK3 with TCMDC-135051 | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic acid, GLYCEROL, ... | | Authors: | Yelland, T.S, Benazir, A, Hole, A. | | Deposit date: | 2024-01-15 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.079 Å) | | Cite: | Targeting Pf CLK3 with Covalent Inhibitors: A Novel Strategy for Malaria Treatment.
J.Med.Chem., 67, 2024
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9FSL
 | | Crystal structure of CyuA from Methanococcus maripaludis with [2Fe-2S] clusters solved by Fe-SAD | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Pecqueur, L, He, N, Golinelli-Pimpaneau, B. | | Deposit date: | 2024-06-21 | | Release date: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (2.417 Å) | | Cite: | Insights into the phylogenetic distribution, structure and function of [4Fe-4S]-dependent L-cysteine desulfidase, an enzyme that supplies sulfide to the archaeon Methanococcus maripaludis
To Be Published
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9FWP
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00198 | | Descriptor: | Guanine-N7 methyltransferase nsp14, MAGNESIUM ION, N-methylbenzamide, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.381 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00198
To Be Published
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9FWQ
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00218 | | Descriptor: | 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine, Guanine-N7 methyltransferase nsp14, MAGNESIUM ION, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.322 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00218
To Be Published
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9FWU
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00421 | | Descriptor: | DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, N,N-dimethyl-3-oxidanyl-benzamide, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.425 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00421
To Be Published
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9FWO
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00216 | | Descriptor: | 1-methylpyrrole-2-carboxamide, Guanine-N7 methyltransferase nsp14, MAGNESIUM ION, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.179 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00216
To Be Published
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9FWL
 | | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025 | | Descriptor: | 3-phenylthiophene-2-carboxamide, DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025
To Be Published
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9FWJ
 | | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00079 | | Descriptor: | 2-methoxybenzamide, Guanine-N7 methyltransferase nsp14, MAGNESIUM ION, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.424 Å) | | Cite: | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00079
To Be Published
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9FWN
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00219 | | Descriptor: | 1-methyl-1-(phenylmethyl)urea, DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.866 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00219
To Be Published
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9FWM
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00180 | | Descriptor: | 1H-indole-3-carboxamide, DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.574 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00180
To Be Published
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9FWS
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00258 | | Descriptor: | 7-METHOXY-1H-INDAZOLE, DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.433 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00258
To Be Published
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9FWT
 | | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00259 | | Descriptor: | DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, Non-structural protein 10, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.639 Å) | | Cite: | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00259
To Be Published
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9FWR
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00249 | | Descriptor: | (4R)-4-phenyl-1,3-oxazolidin-2-one, Guanine-N7 methyltransferase nsp14, MAGNESIUM ION, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.294 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00249
To Be Published
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9FWI
 | | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025 | | Descriptor: | (3-oxidanylazetidin-1-yl)-phenyl-methanone, DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.533 Å) | | Cite: | Ensemble model of ligand-free SARS-CoV-2 NSP10-NSP14 (ExoN) and in complex with partially bound VT00025
To Be Published
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9GL9
 | | Wild-type EGFR bound with STX-721 | | Descriptor: | (2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one, CHLORIDE ION, Epidermal growth factor receptor | | Authors: | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | Deposit date: | 2024-08-27 | | Release date: | 2025-05-14 | | Last modified: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (2.147 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 31, 2025
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9GL7
 | | EGFR Exon20 insertion mutant NPG bound with (S)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Descriptor: | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | Authors: | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | Deposit date: | 2024-08-27 | | Release date: | 2025-05-14 | | Last modified: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.878 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 31, 2025
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9H2X
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 7, a novel nanomolar A2A receptor antagonist from modern hit-finding with structure-guided de novo design | | Descriptor: | 4-(furan-2-yl)-6-(6-imidazol-1-ylpyridin-2-yl)-1,3,5-triazin-2-amine, Adenosine receptor A2a,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Tian, G, Maja, N. | | Deposit date: | 2024-10-15 | | Release date: | 2025-06-18 | | Last modified: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of nanomolar adenosine A 2A receptor ligands using reinforcement learning and structure-based drug design.
Nat Commun, 16, 2025
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9H37
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 9, a novel nanomolar A2A receptor antagonist from modern hit-finding with structure-guided de novo design | | Descriptor: | 2-(furan-2-yl)-7-pyridin-4-yl-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine receptor A2a,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Tian, G, Maja, N. | | Deposit date: | 2024-10-15 | | Release date: | 2025-06-18 | | Last modified: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.715 Å) | | Cite: | Identification of nanomolar adenosine A 2A receptor ligands using reinforcement learning and structure-based drug design.
Nat Commun, 16, 2025
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9GMC
 | | Crystal structure of the complex formed between the radical SAM protein ChlB and the R3A mutant of ChlA | | Descriptor: | ACETATE ION, ChlA R3A mutant, ChlB radical SAM domain, ... | | Authors: | de la Mora, E, Ruel, J, Usclat, A, Martin, L, Amara, P, Morinaka, B, Nicolet, Y. | | Deposit date: | 2024-08-28 | | Release date: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Peptide Recognition and Mechanism of the Radical S -Adenosyl-l-methionine Multiple Cyclophane Synthase ChlB.
J.Am.Chem.Soc., 147, 2025
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9GM3
 | | Crystal structure of the complex formed between the radical SAM protein ChlB and the leader region of its precursor substrate ChlA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ChlA, ChlB radical SAM domain, ... | | Authors: | de la Mora, E, Ruel, J, Usclat, A, Martin, L, Amara, P, Morinaka, B, Nicolet, Y. | | Deposit date: | 2024-08-28 | | Release date: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Peptide Recognition and Mechanism of the Radical S -Adenosyl-l-methionine Multiple Cyclophane Synthase ChlB.
J.Am.Chem.Soc., 147, 2025
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