6G52
 
 | | CRYSTAL STRUCTURE OF THE CNMP BINDING DOMAIN OF THE MAGNESIUM TRANSPORTER CNNM4 | | Descriptor: | Metal transporter CNNM4 | | Authors: | Gimenez, P, Oyenarte, I, Hardy, S, Zubillaga, M, Merino, N, Blanco, F.J, Siliqi, D, Tremblay, M, Muller, D, Martinez-Cruz, L.A. | | Deposit date: | 2018-03-28 | | Release date: | 2019-04-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.691 Å) | | Cite: | Structural Insights into the Intracellular Region of the Human Magnesium Transport Mediator CNNM4.
Int J Mol Sci, 20, 2019
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5UPE
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8TCF
 | | Integrin alpha-v beta-8 in complex with minibinder B8_BP_dsulf | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Campbell, M.G, Fernandez, A, Roy, A, Kraft, J, Baker, D. | | Deposit date: | 2023-06-30 | | Release date: | 2023-09-27 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8.
Nat Commun, 14, 2023
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8TCG
 | | Integrin alpha-v beta-6 in complex with minibinder B6_BP_dslf | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Integrin alpha-V heavy chain, ... | | Authors: | Campbell, M.G, Fernandez, A, Roy, A, Kraft, J, Baker, D. | | Deposit date: | 2023-06-30 | | Release date: | 2023-09-27 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8.
Nat Commun, 14, 2023
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3EAZ
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8BQU
 | | Molecular basis of ZP3/ZP1 heteropolymerization: crystal structure of a native vertebrate egg coat filament | | Descriptor: | Choriogenin H, Zona pellucida sperm-binding protein 3, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Bokhove, M, de Sanctis, D, Yasumasu, S, Jovine, L. | | Deposit date: | 2022-11-21 | | Release date: | 2024-03-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
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9DEC
 | | Crystal Structure of D9-threaded | | Descriptor: | D9-threaded | | Authors: | Bera, A.K, Sims, J, Baker, D. | | Deposit date: | 2024-08-28 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Massively parallel assessment of designed protein solution properties using mass spectrometry and peptide barcoding.
Biorxiv, 2025
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9DE9
 | | Crystal Structure of HE-B11 | | Descriptor: | HE-B11 | | Authors: | Bera, A.K, Sims, J, Baker, D. | | Deposit date: | 2024-08-28 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Massively parallel assessment of designed protein solution properties using mass spectrometry and peptide barcoding.
Biorxiv, 2025
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6VEH
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4RWA
 | | Synchrotron structure of the human delta opioid receptor in complex with a bifunctional peptide (PSI community target) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Soluble cytochrome b562,Delta-type opioid receptor, bifunctional peptide | | Authors: | Fenalti, G, Zatsepin, N.A, Betti, C, Giguere, P, Han, G.W, Ishchenko, A, Liu, W, Guillemyn, K, Zhang, H, James, D, Wang, D, Weierstall, U, Spence, J.C.H, Boutet, S, Messerschmidt, M, Williams, G.J, Gati, C, Yefanov, O.M, White, T.A, Oberthuer, D, Metz, M, Yoon, C.H, Barty, A, Chapman, H.N, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Fromme, P, Tourwe, D, Schiller, P.W, Roth, B.L, Ballet, S, Katritch, V, Stevens, R.C, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2014-12-01 | | Release date: | 2015-01-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | Structural basis for bifunctional peptide recognition at human delta-opioid receptor.
Nat.Struct.Mol.Biol., 22, 2015
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9DEA
 | | Crystal Structure of C3-threaded | | Descriptor: | C3_threaded | | Authors: | Bera, A.K, Sims, J, Baker, D. | | Deposit date: | 2024-08-28 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Massively parallel assessment of designed protein solution properties using mass spectrometry and peptide barcoding.
Biorxiv, 2025
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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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9DEB
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6HGV
 | | Soluble epoxide hydrolase in complex with talinolol | | Descriptor: | Bifunctional epoxide hydrolase 2, MAGNESIUM ION, R-Talinolol | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2018-08-23 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol.
Acs Med.Chem.Lett., 10, 2019
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6O0I
 | | NMR ensemble of computationally designed protein XAA | | Descriptor: | Design construct XAA | | Authors: | Wei, K.Y, Moschidi, D, Nerli, S, Sgourakis, N, Baker, D. | | Deposit date: | 2019-02-16 | | Release date: | 2020-04-22 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Computational design of closely related proteins that adopt two well-defined but structurally divergent folds.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6VSR
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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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1A0G
 | | L201A MUTANT OF D-AMINO ACID AMINOTRANSFERASE COMPLEXED WITH PYRIDOXAMINE-5'-PHOSPHATE | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, D-AMINO ACID AMINOTRANSFERASE | | Authors: | Sugio, S, Kashima, A, Kishimoto, K, Peisach, D, Petsko, G.A, Ringe, D, Yoshimura, T, Esaki, N. | | Deposit date: | 1997-11-30 | | Release date: | 1998-06-03 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of L201A mutant of D-amino acid aminotransferase at 2.0 A resolution: implication of the structural role of Leu201 in transamination.
Protein Eng., 11, 1998
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7OF9
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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6GWJ
 | | Human OSGEP / LAGE3 / GON7 complex | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, EKC/KEOPS complex subunit GON7, ... | | Authors: | Missoury, S, Liger, D, Durand, D, Collinet, B, Tilbeurgh, V.H. | | Deposit date: | 2018-06-25 | | Release date: | 2019-07-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Defects in t 6 A tRNA modification due to GON7 and YRDC mutations lead to Galloway-Mowat syndrome.
Nat Commun, 10, 2019
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7OFA
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFD
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 6-fluoranyl-2-methyl-quinolin-4-ol, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFF
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OF8
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | (2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFE
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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