7GUP
 
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 1 at 19.63 MGy X-ray dose. | | Descriptor: | 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7GUE
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 1 at 3.02 MGy X-ray dose. | | Descriptor: | 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7GUL
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 1 at 13.59 MGy X-ray dose. | | Descriptor: | 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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1NUK
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8END
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8ENF
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6Q54
 | | Structure of GluA2 ligand-binding domain (S1S2J) in complex with the agonist (S)-2-Amino-3-(1-ethyl-4-hydroxy-1H-1,2,3-triazol-5-yl)propanoic acid at 1.4 A resolution | | Descriptor: | (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Moellerud, S, Temperini, P, Kastrup, J.S. | | Deposit date: | 2018-12-07 | | Release date: | 2019-04-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands.
J.Med.Chem., 62, 2019
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8ENB
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1SJ0
 | | Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D | | Descriptor: | (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL, Estrogen receptor | | Authors: | Kim, S, Wu, J.Y, Birzin, E.T, Chan, W, Pai, L.Y, Yang, Y.T, Mosley, R.T, Fitzgerald, P.M, Sharma, N, DiNinno, F, Rohrer, S.P, Schaeffer, J.M, Hammond, M.L. | | Deposit date: | 2004-03-02 | | Release date: | 2004-04-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Estrogen Receptor Ligands. II. Discovery of Benzoxathiins as Potent, Selective Estrogen Receptor alpha Modulators.
J.Med.Chem., 47, 2004
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7GUV
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 2 at 5.00 MGy X-ray dose. | | Descriptor: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7GUX
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 2 at 7.50 MGy X-ray dose. | | Descriptor: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7GUY
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 2 at 8.75 MGy X-ray dose. | | Descriptor: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7GUZ
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 2 at 10.00 MGy X-ray dose. | | Descriptor: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7GV1
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 2 at 12.50 MGy X-ray dose. | | Descriptor: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7GV3
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 2 at 15.00 MGy X-ray dose. | | Descriptor: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7GV6
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 2 at 18.75 MGy X-ray dose. | | Descriptor: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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7E5F
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH TIPP703 OBTAINED BY SOAKING | | Descriptor: | (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | Deposit date: | 2021-02-18 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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2JO9
 | | Mouse Itch 3rd WW domain complex with the Epstein-Barr virus latent membrane protein 2A derived peptide EEPPPPYED | | Descriptor: | Itchy E3 ubiquitin protein ligase, Latent membrane protein 2 | | Authors: | Macias, M.J, Shaw, A.Z, Martin-Malpartida, P, Morales, B, Ruiz, L, Ramirez-Espain, X, Yraola, F, Royo, M. | | Deposit date: | 2007-03-01 | | Release date: | 2007-04-17 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | NMR Structural Studies of the ItchWW3 Domain Reveal that Phosphorylation at T30 Inhibits the Interaction with PPxY-Containing Ligands
Structure, 15, 2007
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7E5G
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH YN4pai OBTAINED BY SOAKING | | Descriptor: | (2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | Deposit date: | 2021-02-18 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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7E5I
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH APHM6 OBTAINED BY SOAKING | | Descriptor: | (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | Deposit date: | 2021-02-18 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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7E5H
 | | HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH APHM6 OBTAINED BY COCRYSTALLIZATION | | Descriptor: | (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Oyama, T, Kamata, S, Ishii, I, Miyachi, H. | | Deposit date: | 2021-02-18 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Biol.Pharm.Bull., 44, 2021
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3H5B
 | | Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Tie, Y, Wang, Y.F, Weber, I.T. | | Deposit date: | 2009-04-21 | | Release date: | 2009-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Design of HIV-1 protease inhibitors with pyrrolidinones and oxazolidinones as novel P1'-ligands to enhance backbone-binding interactions with protease: synthesis, biological evaluation, and protein-ligand X-ray studies.
J.Med.Chem., 52, 2009
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5DGU
 | | Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A | | Descriptor: | (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Agniswamy, J, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2015-08-28 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Org.Biomol.Chem., 13, 2015
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6UEG
 | | Pseudomonas aeruginosa LpxA Complex Structure with Ligand | | Descriptor: | 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CALCIUM ION | | Authors: | Chen, Y, Kroeck, K, Sacco, M. | | Deposit date: | 2019-09-20 | | Release date: | 2019-11-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography.
Sci Rep, 9, 2019
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3CJJ
 | | Crystal structure of human rage ligand-binding domain | | Descriptor: | ACETATE ION, Advanced glycosylation end product-specific receptor, ZINC ION | | Authors: | Koch, M, Dattilo, B.M, Schiefner, A, Diez, J, Chazin, W.J, Fritz, G. | | Deposit date: | 2008-03-13 | | Release date: | 2009-03-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for ligand recognition and activation of RAGE.
Structure, 18, 2010
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