5J09
 
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6H82
 | | Cryo-EM structure of the archaeal extremophilic internal membrane containing Haloarcula hispanica icosahedral virus 2 (HHIV-2) at 3.78 Angstroms resolution. | | Descriptor: | GPS III, Uncharacterized protein, VP16 (vertex complex), ... | | Authors: | Abrescia, N.G, Santos-Perez, I, Charro, D. | | Deposit date: | 2018-08-01 | | Release date: | 2019-04-03 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Structural basis for assembly of vertical single beta-barrel viruses.
Nat Commun, 10, 2019
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3DOO
 | | Crystal structure of shikimate dehydrogenase from Staphylococcus epidermidis complexed with shikimate | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, Shikimate dehydrogenase | | Authors: | Han, C, Hu, T, Wu, D, Zhou, J, Shen, X, Qu, D, Jiang, H. | | Deposit date: | 2008-07-05 | | Release date: | 2009-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray crystallographic and enzymatic analyses of shikimate dehydrogenase from Staphylococcus epidermidis
Febs J., 276, 2009
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5D3J
 | | First bromodomain of BRD4 bound to inhibitor XD33 | | Descriptor: | 4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D3R
 | | First bromodomain of BRD4 bound to inhibitor XD42 | | Descriptor: | 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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9HBO
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9GC5
 | | Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations | | Descriptor: | 1-[2-[5-(1,3-benzoxazol-4-yl)-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor, SULFATE ION | | Authors: | Hargreaves, D. | | Deposit date: | 2024-08-01 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.909 Å) | | Cite: | Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
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1RNQ
 | | RIBONUCLEASE A CRYSTALLIZED FROM 8M SODIUM FORMATE | | Descriptor: | FORMIC ACID, RIBONUCLEASE A | | Authors: | Fedorov, A.A, Josef-Mccarthy, D, Graf, I, Anguelova, D, Fedorov, E.V, Almo, S.C. | | Deposit date: | 1995-11-08 | | Release date: | 1996-04-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ionic interactions in crystalline bovine pancreatic ribonuclease A.
Biochemistry, 35, 1996
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9GC6
 | | Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations | | Descriptor: | 1-[2-[5-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor | | Authors: | Hargreaves, D. | | Deposit date: | 2024-08-01 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
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9GDV
 | | Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide | | Authors: | Hargreaves, D. | | Deposit date: | 2024-08-06 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.218 Å) | | Cite: | Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
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9GC4
 | | Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations | | Descriptor: | 1-[2-[3-(3-chloranyl-6-fluoranyl-pyridin-2-yl)oxyphenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one, Epidermal growth factor receptor | | Authors: | Hargreaves, D. | | Deposit date: | 2024-08-01 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.415 Å) | | Cite: | Highly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
J.Med.Chem., 68, 2025
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5FBN
 | | BTK kinase domain with inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | | Authors: | Raaijmakers, H.C.A, Vu-Pham, D. | | Deposit date: | 2015-12-14 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 7, 2016
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9DGO
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3FPN
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8BO3
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | | Descriptor: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO5
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | | Descriptor: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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5MPP
 | | Structure of AaLS-wt | | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase | | Authors: | Sasaki, E, Boehringer, D, Leibundgut, M, Ban, N, Hilvert, D. | | Deposit date: | 2016-12-17 | | Release date: | 2017-03-22 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structure and assembly of scalable porous protein cages.
Nat Commun, 8, 2017
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8BO6
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 | | Descriptor: | (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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5D3L
 | | First bromodomain of BRD4 bound to inhibitor XD35 | | Descriptor: | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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5D3P
 | | First bromodomain of BRD4 bound to inhibitor XD41 | | Descriptor: | 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide, Bromodomain-containing protein 4, NICKEL (II) ION | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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8BO7
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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5D26
 | | First bromodomain of BRD4 bound to inhibitor XD28 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-05 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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6GQL
 | | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 35) | | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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6TMS
 | | Crystal structure of a de novo designed hexameric helical-bundle protein | | Descriptor: | SULFATE ION, a novel designed pore protein, affinity purification tag | | Authors: | Xu, C, Pei, X.Y, Luisi, B.F, Baker, D. | | Deposit date: | 2019-12-05 | | Release date: | 2020-04-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Computational design of transmembrane pores.
Nature, 585, 2020
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6AXK
 | | Crystal structure of Fab311 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACE-ASN-PRO-ASN-ALA-ASN-PRO-ASN-ALA-ASN-PRO-ASN, Fab311 heavy chain, ... | | Authors: | Oyen, D, Wilson, I.A. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Structural basis for antibody recognition of the NANP repeats in Plasmodium falciparum circumsporozoite protein.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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