2NDJ
 
 | | Structural Basis for KCNE3 and Estrogen Modulation of the KCNQ1 Channel | | Descriptor: | Potassium voltage-gated channel subfamily E member 3 | | Authors: | Sanders, C.R, Van Horn, W.D, Kroncke, B.M, Sisco, N.J, Meiler, J, Vanoye, C.G, Song, Y, Nannemann, D.P, Welch, R.C, Kang, C, Smith, J, George, A.L. | | Deposit date: | 2016-06-09 | | Release date: | 2016-09-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural basis for KCNE3 modulation of potassium recycling in epithelia.
Sci Adv, 2, 2016
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1CNP
 | | THE STRUCTURE OF CALCYCLIN REVEALS A NOVEL HOMODIMERIC FOLD FOR S100 CA2+-BINDING PROTEINS, NMR, 22 STRUCTURES | | Descriptor: | CALCYCLIN (RABBIT, APO) | | Authors: | Potts, B.C.M, Smith, J, Akke, M, Macke, T.J, Okazaki, K, Hidaka, H, Case, D.A, Chazin, W.J. | | Deposit date: | 1995-08-31 | | Release date: | 1996-10-14 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | The structure of calcyclin reveals a novel homodimeric fold for S100 Ca(2+)-binding proteins.
Nat.Struct.Biol., 2, 1995
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2KYJ
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4K91
 | | Crystal structure of Penicillin-Binding Protein 5 (PBP5) from Pseudomonas aeruginosa in apo state | | Descriptor: | D-ala-D-ala-carboxypeptidase, SUCCINIC ACID | | Authors: | Smith, J, Toth, M, Vakulenko, S, Mobashery, S, Chen, Y. | | Deposit date: | 2013-04-19 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural analysis of the role of Pseudomonas aeruginosa penicillin-binding protein 5 in beta-lactam resistance.
Antimicrob.Agents Chemother., 57, 2013
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6XCJ
 | | Crystal Structure of DH650 Fab from a Rhesus Macaque in Complex with HIV-1 gp120 Core | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DH650 Fab Heavy Chain, DH650 Fab Light Chain, ... | | Authors: | Raymond, D.D, Chug, H, Harrison, S.C. | | Deposit date: | 2020-06-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Recapitulation of HIV-1 Env-antibody coevolution in macaques leading to neutralization breadth.
Science, 371, 2021
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6XRT
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8BSN
 | | Human GLS in complex with compound 27 | | Descriptor: | (2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ... | | Authors: | Debreczeni, J.E. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.494 Å) | | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
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8BSL
 | | Human GLS in complex with compound 12 | | Descriptor: | Glutaminase kidney isoform, mitochondrial, ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide | | Authors: | Debreczeni, J.E. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
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8BSK
 | | Human GLS in complex with compound 3 | | Descriptor: | Glutaminase kidney isoform, mitochondrial 65 kDa chain, N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide), ... | | Authors: | Debreczeni, J.E. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
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8BSM
 | | Human GLS in complex with compound 18 | | Descriptor: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ... | | Authors: | Debreczeni, J.E. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (2.782 Å) | | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
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6GQJ
 | | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 18) | | Descriptor: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Mast/stem cell growth factor receptor Kit | | 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: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.33 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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6GQO
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) | | Descriptor: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2 | | Authors: | Ogg, D.J, Schimpl, M, Hardy, C.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: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.87 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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6GQK
 | | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 23) | | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-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 (2.31 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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6GQM
 | | Crystal structure of human c-KIT kinase domain in complex with a small molecule inhibitor, AZD3229 | | Descriptor: | CHLORIDE ION, Mast/stem cell growth factor receptor Kit, ~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-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 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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6GQP
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) | | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | | Authors: | Hardy, C.J, Schimpl, M, 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: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 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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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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6GQQ
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) | | Descriptor: | Vascular endothelial growth factor receptor 2, ~{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: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.52 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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8GF2
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies eCR3022.20 and CC12.3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CC12.3 Fab heavy chain, ... | | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | | Deposit date: | 2023-03-07 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.851 Å) | | Cite: | Broadening a SARS-CoV-1-neutralizing antibody for potent SARS-CoV-2 neutralization through directed evolution.
Sci.Signal., 16, 2023
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8FPT
 | | STRUCTURE OF ALPHA-SYNUCLEIN FIBRILS DERIVED FROM HUMAN LEWY BODY DEMENTIA TISSUE | | Descriptor: | Alpha-synuclein | | Authors: | Barclay, A.M, Dhavale, D.D, Borcik, C.G, Rau, M.J, Basore, K, Milchberg, M.H, Warmuth, O.A, Kotzbauer, P.T, Rienstra, C.M, Schwieters, C.D. | | Deposit date: | 2023-01-05 | | Release date: | 2023-02-22 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Structure of alpha-synuclein fibrils derived from human Lewy body dementia tissue.
Biorxiv, 2023
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8TXY
 | | X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ... | | Authors: | Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M. | | Deposit date: | 2023-08-24 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8AHG
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8AHH
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8AHI
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8AHE
 | | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | | Deposit date: | 2022-07-21 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
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8AHF
 | | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | | Deposit date: | 2022-07-21 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.271 Å) | | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
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