7Z0J
 
 | | human PEX13 SH3 domain in complex with internal FxxxF motif | | Descriptor: | 1,2-ETHANEDIOL, Peroxisomal membrane protein PEX13 | | Authors: | Gaussmann, S, Zak, K, Kreisz, N, Sattler, M. | | Deposit date: | 2022-02-23 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Intramolecular autoinhibition of human PEX13 modulates peroxisomal import
Biorxiv, 2022
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7Z0K
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7Z0I
 | | human PEX13 SH3 domain | | Descriptor: | 1,2-ETHANEDIOL, Peroxisomal membrane protein PEX13, ZINC ION | | Authors: | Gaussmann, S, Zak, K, Sattler, M. | | Deposit date: | 2022-02-23 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Intramolecular autoinhibition of human PEX13 modulates peroxisomal import
Biorxiv, 2022
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2D68
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7OD0
 | | Mirolysin in complex with compound 9 | | Descriptor: | 1,2-ETHANEDIOL, 2,1,3-benzothiadiazol-4-ylmethanamine, ACETATE ION, ... | | Authors: | Zak, K.M, Bostock, M.J, Ksiazek, M. | | Deposit date: | 2021-04-28 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Latency, thermal stability, and identification of an inhibitory compound of mirolysin, a secretory protease of the human periodontopathogen Tannerella forsythia .
J Enzyme Inhib Med Chem, 36, 2021
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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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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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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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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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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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7OFC
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | 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 (1.97 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFB
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | 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 (2.4 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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7Q51
 | | yeast Gid10 bound to a Phe/N-peptide | | Descriptor: | CHLORIDE ION, FWLPANLW peptide, Uncharacterized protein YGR066C | | Authors: | Chrustowicz, J, Sherpa, D, Prabu, J.R, Schulman, B.A. | | Deposit date: | 2021-11-02 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Multifaceted N-Degron Recognition and Ubiquitylation by GID/CTLH E3 Ligases.
J.Mol.Biol., 434, 2022
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7Q50
 | | human Gid4 bound to a Phe/N-peptide | | Descriptor: | FDVSWFMG peptide, Glucose-induced degradation protein 4 homolog | | Authors: | Chrustowicz, J, Sherpa, D, Loke, M.S, Prabu, J.R, Schulman, B.A. | | Deposit date: | 2021-11-02 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Multifaceted N-Degron Recognition and Ubiquitylation by GID/CTLH E3 Ligases.
J.Mol.Biol., 434, 2022
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7Q4Y
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9EWM
 | | Mpro from SARS-CoV-2 with R4Q R298Q double mutations | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Chykunova, Y, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EWN
 | | Mpro from SARS-CoV-2 with 4Q mutation | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EPL
 | | Mpro from SARS-CoV-2 with 298Q mutation | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Non-structural protein 11, ... | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-18 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EWO
 | | Mpro from SARS-CoV-2 with R4A R298A double mutations | | Descriptor: | Non-structural protein 11, SULFATE ION | | Authors: | Plewka, J, Lis, K, Chykunova, Y, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.002 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EUS
 | | Mpro from SARS-CoV-2 with R298A mutation | | Descriptor: | GLYCEROL, Replicase polyprotein 1a | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-28 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EUR
 | | Mpro WT from SARS-CoV-2 with 298Q mutation | | Descriptor: | Replicase polyprotein 1a | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-28 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EPM
 | | Mpro from SARS-CoV-2 with 4A mutation | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-19 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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6R2N
 | | Crystal structure of KlGlk1 glucokinase from Kluyveromyces lactis | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Glucokinase-1 | | Authors: | Zak, K, Wator, E, Grudnik, P. | | Deposit date: | 2019-03-18 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.596 Å) | | Cite: | Crystal Structure of Kluyveromyces lactis Glucokinase ( Kl Glk1).
Int J Mol Sci, 20, 2019
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6ZF6
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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