6DFN
 
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | Deposit date: | 2018-05-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
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6UYA
 | | Crystal structure of Compound 19 bound to IRAK4 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION | | Authors: | Kiefer, J.R, Bryan, M.C, Lupardus, P.J, Zarrin, A.A, Rajapaksa, N.S, Gobbi, A, Drobnick, J, Kolesnikov, A, Liang, J, Do, S. | | Deposit date: | 2019-11-12 | | Release date: | 2019-11-20 | | Last modified: | 2020-04-01 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity.
Acs Med.Chem.Lett., 11, 2020
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6LDZ
 | | Crystal structure of Rv0222 from Mycobacterium tuberculosis | | Descriptor: | Probable enoyl-CoA hydratase EchA1 (Enoyl hydrase) (Unsaturated acyl-CoA hydratase) (Crotonase) | | Authors: | Li, J, Ran, Y.J, Wang, L, Wu, J.H, Ge, B.X, Rao, Z.H. | | Deposit date: | 2019-11-23 | | Release date: | 2020-01-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Host-mediated ubiquitination of a mycobacterial protein suppresses immunity.
Nature, 577, 2020
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7MSA
 | | GDC-9545 in complex with estrogen receptor alpha | | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | | Deposit date: | 2021-05-10 | | Release date: | 2021-06-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
J.Med.Chem., 64, 2021
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7WIX
 | | Cryo-EM structure of Mycobacterium tuberculosis irtAB in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Mycobactin import ATP-binding/permease protein IrtA, ... | | Authors: | Zhang, B, Sun, S, Yang, H, Rao, Z. | | Deposit date: | 2022-01-05 | | Release date: | 2023-01-25 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.53 Å) | | Cite: | Cryo-EM structures for the Mycobacterium tuberculosis iron-loaded siderophore transporter IrtAB.
Protein Cell, 14, 2023
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7WIV
 | | Cryo-EM structure of Mycobacterium tuberculosis irtAB in complex with an AMP-PNP | | Descriptor: | Mycobactin import ATP-binding/permease protein IrtA, Mycobactin import ATP-binding/permease protein IrtB, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Zhang, B, Sun, S, Yang, H, Rao, Z. | | Deposit date: | 2022-01-05 | | Release date: | 2023-01-25 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (2.88 Å) | | Cite: | Cryo-EM structures for the Mycobacterium tuberculosis iron-loaded siderophore transporter IrtAB.
Protein Cell, 14, 2023
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7WIU
 | | Cryo-EM structure of Mycobacterium tuberculosis irtAB in inward-facing state | | Descriptor: | Mycobactin import ATP-binding/permease protein IrtA, Mycobactin import ATP-binding/permease protein IrtB | | Authors: | Zhang, B, Sun, S, Yang, H, Rao, Z. | | Deposit date: | 2022-01-05 | | Release date: | 2023-01-25 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.48 Å) | | Cite: | Cryo-EM structures for the Mycobacterium tuberculosis iron-loaded siderophore transporter IrtAB.
Protein Cell, 14, 2023
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7WIW
 | | Cryo-EM structure of Mycobacterium tuberculosis irtAB complexed with ATP in an occluded conformation | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Mycobactin import ATP-binding/permease protein IrtA, ... | | Authors: | Zhang, B, Sun, S, Yang, H, Rao, Z. | | Deposit date: | 2022-01-05 | | Release date: | 2023-01-25 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Cryo-EM structures for the Mycobacterium tuberculosis iron-loaded siderophore transporter IrtAB.
Protein Cell, 14, 2023
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8JO4
 | | Cryo-EM structure of a Legionella effector complexed with actin and ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Zhou, X.T, Wang, X.F, Tan, J.X, Zhu, Y.Q. | | Deposit date: | 2023-06-07 | | Release date: | 2024-05-01 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Legionella effector LnaB is a phosphoryl AMPylase that impairs phosphosignalling.
Nature, 631, 2024
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8JO3
 | | Cryo-EM structure of a Legionella effector complexed with actin and AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Zhou, X.T, Wang, X.F, Tan, J.X, Zhu, Y.Q. | | Deposit date: | 2023-06-07 | | Release date: | 2024-05-01 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.66 Å) | | Cite: | Legionella effector LnaB is a phosphoryl AMPylase that impairs phosphosignalling.
Nature, 631, 2024
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5V9T
 | | Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48) | | Descriptor: | Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ... | | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5V9P
 | | Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A | | Descriptor: | Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ... | | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5W0Q
 | | CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0F
 | | CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0L
 | | CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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4EHG
 | | B-Raf Kinase Domain in Complex with an Aminopyridimine-based Inhibitor | | Descriptor: | N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C. | | Deposit date: | 2012-04-02 | | Release date: | 2013-04-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Potent and selective aminopyrimidine-based B-raf inhibitors with favorable physicochemical and pharmacokinetic properties.
J.Med.Chem., 55, 2012
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4EHE
 | | B-Raf Kinase Domain in Complex with an Aminothienopyrimidine-based Inhibitor | | Descriptor: | 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C. | | Deposit date: | 2012-04-02 | | Release date: | 2013-04-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Potent and selective aminopyrimidine-based B-raf inhibitors with favorable physicochemical and pharmacokinetic properties.
J.Med.Chem., 55, 2012
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3TV6
 | | Human B-Raf Kinase Domain in Complex with a Methoxypyrazolopyridinyl Benzamide Inhibitor | | Descriptor: | 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C, Sturgis, H.L, Wu, W.-I. | | Deposit date: | 2011-09-19 | | Release date: | 2011-10-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors.
ACS Med Chem Lett, 2, 2011
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3TV4
 | | Human B-Raf Kinase Domain in Complex with an Bromopyridine Benzamide Inhibitor | | Descriptor: | N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C, Selby, L.T, Wu, W.-I. | | Deposit date: | 2011-09-19 | | Release date: | 2011-10-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors.
ACS Med Chem Lett, 2, 2011
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5WQJ
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5WQK
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6O1F
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8W86
 | | HLA-DQ2.5-B/C hordein peptide in complex with DQN0385AE02 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0385AE02 Fab heavy chain, DQN0385AE02 Fab light chain, ... | | Authors: | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | | Deposit date: | 2023-08-31 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.236 Å) | | Cite: | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease.
Nat Commun, 14, 2023
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8W85
 | | HLA-DQ2.5-gamma2 gliadin peptide in complex with DQN0385AE01 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0385AE01 Fab heavy chain, DQN0385AE01 Fab light chain, ... | | Authors: | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | | Deposit date: | 2023-08-31 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.769 Å) | | Cite: | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease.
Nat Commun, 14, 2023
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8W84
 | | HLA-DQ2.5-alpha2 gliadin peptide in complex with DQN0344AE02 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0344AE02 Fab heavy chain, DQN0344AE02 Fab light chain, ... | | Authors: | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | | Deposit date: | 2023-08-31 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.105 Å) | | Cite: | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease.
Nat Commun, 14, 2023
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