8CAA
 
 | | Crystal structure of TEAD4 in complex with YTP-13 | | Descriptor: | (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid, 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide, PHOSPHATE ION, ... | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2023-01-24 | | Release date: | 2023-04-12 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors.
Chemmedchem, 18, 2023
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4DIJ
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4YV8
 | | Crystal structure of cathepsin K bound to the covalent inhibitor lichostatinal | | Descriptor: | Cathepsin K, Lichostatinal, SULFATE ION | | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | | Deposit date: | 2015-03-19 | | Release date: | 2016-05-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.
J.Nat.Prod., 79, 2016
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6N2K
 | | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | | Descriptor: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P. | | Deposit date: | 2018-11-13 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
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4YVA
 | | Cathepsin K co-crystallized with actinomycetes extract | | Descriptor: | Cathepsin K, SULFATE ION | | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | | Deposit date: | 2015-03-19 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Affinity Crystallography: A New Approach to Extracting High-Affinity Enzyme Inhibitors from Natural Extracts.
J.Nat.Prod., 79, 2016
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6N2J
 | | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | | Descriptor: | 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P. | | Deposit date: | 2018-11-13 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
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5WIN
 | | JAK2 Pseudokinase in complex with JNJ7706621 | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Li, Q, Eck, M.J, Li, K, Park, E. | | Deposit date: | 2017-07-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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8P0M
 | | Crystal structure of TEAD3 in complex with IAG933 | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Scheufler, C, Villard, F, Chau, S. | | Deposit date: | 2023-05-10 | | Release date: | 2024-04-10 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.961 Å) | | Cite: | Direct and selective pharmacological disruption of the YAP-TEAD interface by IAG933 inhibits Hippo-dependent and RAS-MAPK-altered cancers.
Nat Cancer, 5, 2024
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6HIK
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6IWB
 | | Crystal structure of a computationally designed protein (LD3) in complex with BCL-2 | | Descriptor: | Apolipoprotein E, Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, SULFATE ION | | Authors: | Kim, S, Kwak, M.J, Oh, B.-H, Correia, B.E, Gainza, P. | | Deposit date: | 2018-12-05 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A computationally designed chimeric antigen receptor provides a small-molecule safety switch for T-cell therapy.
Nat.Biotechnol., 38, 2020
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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
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8A0V
 | | Crystal structure of TEAD3 in complex with CPD2 | | Descriptor: | DIMETHYL SULFOXIDE, MYRISTIC ACID, PHOSPHATE ION, ... | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2022-05-30 | | Release date: | 2022-08-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.699 Å) | | Cite: | The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition.
Chemmedchem, 17, 2022
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8A0U
 | | Crystal structure of TEAD3 in complex with CPD4 | | Descriptor: | 2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide, MYRISTIC ACID, PHOSPHATE ION, ... | | Authors: | Scheufler, C, Kallen, J. | | Deposit date: | 2022-05-30 | | Release date: | 2022-08-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.895 Å) | | Cite: | The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition.
Chemmedchem, 17, 2022
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7ZV3
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0472 | | Descriptor: | 4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2022-05-13 | | Release date: | 2022-07-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.551 Å) | | Cite: | Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors.
J Enzyme Inhib Med Chem, 37, 2022
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3Q9I
 | | LVFFA segment from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold, bromide derivative | | Descriptor: | CHLORIDE ION, Cyclic pseudo-peptide LV(4BF)FA(ORN)(HAO)LK(ORN), GLYCEROL, ... | | Authors: | Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J. | | Deposit date: | 2011-01-07 | | Release date: | 2011-06-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
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3Q9G
 | | VQIVY segment from Alzheimer's tau displayed on 42-membered macrocycle scaffold | | Descriptor: | ACETIC ACID, Cyclic pseudo-peptide VQIV(4BF)(ORN)(HAO)KL(ORN), GLYCEROL | | Authors: | Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J. | | Deposit date: | 2011-01-07 | | Release date: | 2011-06-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
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3Q9J
 | | AIIFL segment derived from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold | | Descriptor: | CHLORIDE ION, Cyclic pseudo-peptide AIIFL(ORN)(HAO)YK(ORN), GLYCEROL, ... | | Authors: | Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J. | | Deposit date: | 2011-01-07 | | Release date: | 2011-06-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
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3Q9H
 | | LVFFA segment from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold | | Descriptor: | 1,4-BUTANEDIOL, Cyclic pseudo-peptide LVFFA(ORN)(HAO)LK(ORN), GLYCEROL, ... | | Authors: | Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J. | | Deposit date: | 2011-01-07 | | Release date: | 2011-06-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
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7CU2
 | | CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE THAL IN COMPLEX WITH REDUCED FAD | | Descriptor: | DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase | | Authors: | Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P. | | Deposit date: | 2020-08-20 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
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1TBQ
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1TBR
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7CU1
 | | CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE (THAL) IN COMPLEX WITH FAD and AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase | | Authors: | Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P. | | Deposit date: | 2020-08-20 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
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7CU0
 | | Crystal structure of Streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan | | Descriptor: | TRYPTOPHAN, Tryptophan 6-halogenase | | Authors: | Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P. | | Deposit date: | 2020-08-20 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
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6D2I
 | | JAK2 Pseudokinase V617F in complex with AT9283 | | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Tyrosine-protein kinase | | Authors: | Li, Q, Li, K, Eck, M.J. | | Deposit date: | 2018-04-13 | | Release date: | 2019-03-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.192 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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6J6L
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