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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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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6G3C
 | | Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one, Tyrosine-protein kinase | | Authors: | Dekker, C, Hinniger, A. | | Deposit date: | 2018-03-24 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 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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3SD5
 | | Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine | | Descriptor: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2011-06-08 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor.
Mol.Cancer Ther., 11, 2012
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3KRR
 | | Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor | | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2 | | Authors: | Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C. | | Deposit date: | 2009-11-19 | | Release date: | 2010-07-21 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805
Mol.Cancer Ther., 9, 2010
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7AH4
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0363 | | Descriptor: | 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7AH6
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752 | | Descriptor: | 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.998 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7AH5
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0706 | | Descriptor: | 4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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5WIK
 | | JAK2 Pseudokinase in complex with BI-D1870 | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, 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 (2.6 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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5WIM
 | | JAK2 Pseudokinase 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 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 (2.55 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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5WIJ
 | | JAK2 Pseudokinase in complex with NU6140 | | Descriptor: | 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide, 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 (2.04 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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5WIL
 | | JAK2 Pseudokinase in complex with AZD7762 | | Descriptor: | 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, 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 (2.2 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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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: | 2023-10-04 | | 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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1TBR
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1TBQ
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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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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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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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