4IFJ
 
 | | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | | Descriptor: | Kelch-like ECH-associated protein 1 | | Authors: | Pan, H, Lin, M, Yang, Y, Callaway, K, Baker, J, Diep, L, Yan, J, Tanaka, K, Zhu, Y.L, Konradi, A.W, Jobling, M, Tam, D, Ren, Z, Cheung, H, Bova, M, Riley, B.E, Yao, N, Artis, D.R. | | Deposit date: | 2012-12-14 | | Release date: | 2014-08-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes
To be Published
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8H3G
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL | | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | Deposit date: | 2022-10-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H3L
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | Deposit date: | 2022-10-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H3K
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir | | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ... | | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | Deposit date: | 2022-10-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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4UNG
 | | Human insulin B26Asn mutant crystal structure | | Descriptor: | INSULIN A CHAIN, INSULIN B CHAIN, SULFATE ION | | Authors: | Zakova, L, Klevtikova, E, Lepsik, M, Collinsova, M, Watson, C.J, Turkenburg, J.P, Jiracek, J, Brzozowski, A.M. | | Deposit date: | 2014-05-28 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Human Insulin Analogues Modified at the B26 Site Reveal a Hormone Conformation that is Undetected in the Receptor Complex
Acta Crystallogr.,Sect.D, 70, 2014
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4UNH
 | | Human insulin B26Gly mutant crystal structure | | Descriptor: | INSULIN A CHAIN, INSULIN B CHAIN, SULFATE ION | | Authors: | Zakova, L, Klevtikova, E, Lepsik, M, Collinsova, M, Watson, C.J, Turkenburg, J.P, Jiracek, J, Brzozowski, A.M. | | Deposit date: | 2014-05-28 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Human Insulin Analogues Modified at the B26 Site Reveal a Hormone Conformation that is Undetected in the Receptor Complex
Acta Crystallogr.,Sect.D, 70, 2014
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8C3K
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8U7U
 | | Proteasome 20S Core Particle from Beta 3 D205 deletion | | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | | Authors: | Walsh Jr, R.M, Rawson, S, Velez, B, Blickling, M, Razi, A, Hanna, J. | | Deposit date: | 2023-09-15 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.16 Å) | | Cite: | Mechanism of autocatalytic activation during proteasome assembly.
Nat.Struct.Mol.Biol., 2024
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8U6Y
 | | Preholo-Proteasome from Beta 3 D205 deletion | | Descriptor: | Proteasome assembly chaperone 2, Proteasome chaperone 1, Proteasome maturation factor UMP1, ... | | Authors: | Walsh Jr, R.M, Rawson, S, Velez, B, Blickling, M, Razi, A, Hanna, J. | | Deposit date: | 2023-09-14 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Mechanism of autocatalytic activation during proteasome assembly.
Nat.Struct.Mol.Biol., 2024
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4I5M
 | | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | | Deposit date: | 2012-11-28 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
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8C8B
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 48). | | Descriptor: | 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-19 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
To Be Published
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8C8S
 | | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21). | | Descriptor: | (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide, DNA cross-link repair 1A protein, ZINC ION | | Authors: | Yosaatmadja, Y, Newman, J.A, Baddock, H.T, Bielinski, M, von Delft, F, Bountra, C, McHugh, P.J, Schofield, C.J, Gileadi, O. | | Deposit date: | 2023-01-20 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
To Be Published
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3RTP
 | | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | | Deposit date: | 2011-05-03 | | Release date: | 2013-05-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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7Z9V
 | | Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1,4-Anhydroerythritol | | Descriptor: | (3~{S},4~{R})-oxolane-3,4-diol, Cholinephosphate cytidylyltransferase, Guanidinium | | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors.
To Be Published
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6Z0F
 | | Crystal structure of the membrane pseudokinase YukC/EssB from Bacillus subtilis T7SS | | Descriptor: | ESX secretion system protein YukC | | Authors: | Tassinari, M, Bellinzoni, M, Alzari, P.M, Fronzes, R, Gubellini, F. | | Deposit date: | 2020-05-08 | | Release date: | 2021-05-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.553 Å) | | Cite: | The Antibacterial Type VII Secretion System of Bacillus subtilis: Structure and Interactions of the Pseudokinase YukC/EssB.
Mbio, 13, 2022
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7NB1
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide, Choline kinase alpha | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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7NB2
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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7NB3
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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6Y4C
 | | Structure of galectin-3C in complex with lactose determined by serial crystallography using an XtalTool support | | Descriptor: | CHLORIDE ION, Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Shilova, A, Hakansson, M, Welin, M, Kovacic, R, Mueller, U, Logan, D.T. | | Deposit date: | 2020-02-20 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Current status and future opportunities for serial crystallography at MAX IV Laboratory.
J.Synchrotron Radiat., 27, 2020
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6Y78
 | | Structure of galectin-3C in complex with lactose determined by serial crystallography using a silicon nitride membrane support | | Descriptor: | Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Hakansson, M, Welin, M, Shilova, A, Kovacic, R, Mueller, U, Logan, D.T. | | Deposit date: | 2020-02-28 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Current status and future opportunities for serial crystallography at MAX IV Laboratory.
J.Synchrotron Radiat., 27, 2020
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6ZA6
 | | M. tuberculosis salicylate synthase MbtI in complex with Ba2+ | | Descriptor: | BARIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
J.Med.Chem., 63, 2020
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6ZA5
 | | M. tuberculosis salicylate synthase MbtI in complex with salicylate and Mg2+ | | Descriptor: | 2-HYDROXYBENZOIC ACID, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.109 Å) | | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
J.Med.Chem., 63, 2020
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7P3V
 | | B-Raf V600E structure bound to a new inhibitor | | Descriptor: | Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | | Authors: | Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G. | | Deposit date: | 2021-07-08 | | Release date: | 2021-11-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
J.Med.Chem., 65, 2022
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6ZA4
 | | M. tuberculosis salicylate synthase MbtI in complex with 5-(3-cyanophenyl)furan-2-carboxylate | | Descriptor: | 5-(3-cyanophenyl)furan-2-carboxylic acid, CHLORIDE ION, Salicylate synthase | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.092 Å) | | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
J.Med.Chem., 63, 2020
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6Z98
 | | NMR solution structure of the peach allergen Pru p 1.0101 | | Descriptor: | Major allergen Pru p 1 | | Authors: | Eidelpes, R, Fuehrer, S, Hofer, F, Kamenik, A.S, Liedl, K.R, Tollinger, M. | | Deposit date: | 2020-06-03 | | Release date: | 2021-06-30 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure and Zeatin Binding of the Peach Allergen Pru p 1 .
J.Agric.Food Chem., 69, 2021
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