7C3V
| Structure of a thermostable Alcohol dehydrogenase from Kluyveromyces polyspora(KpADH) | Descriptor: | Alcohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Dai, W, Ni, Y, Xu, G, Liu, Y, Wang, Y, Zhou, J. | Deposit date: | 2020-05-14 | Release date: | 2021-05-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.20042944 Å) | Cite: | Structure of a thermostable Alcohol dehydrogenase from Kluyveromyces polyspora(KpADH) To Be Published
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1D5S
| CRYSTAL STRUCTURE OF CLEAVED ANTITRYPSIN POLYMER | Descriptor: | P1-ARG ANTITRYPSIN | Authors: | Dunstone, M.A, Dai, W, Whisstock, J.C, Rossjohn, J, Pike, R.N, Feil, S.C, Le Bonneic, B.F, Parker, M.W, Bottomley, S.P. | Deposit date: | 1999-10-11 | Release date: | 2000-04-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Cleaved antitrypsin polymers at atomic resolution. Protein Sci., 9, 2000
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7DNC
| Crystal structure of EV71 3C proteinase in complex with a novel inhibitor | Descriptor: | 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | Deposit date: | 2020-12-09 | Release date: | 2021-05-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2. J.Med.Chem., 65, 2022
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6MHB
| Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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6MHD
| Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETONE, Glutathione S-transferase omega-1, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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6MHC
| Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2018-09-17 | Release date: | 2019-02-20 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem., 62, 2019
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6M0K
| The crystal structure of COVID-19 main protease in complex with an inhibitor 11b | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | Deposit date: | 2020-02-22 | Release date: | 2020-04-29 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (1.504 Å) | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science, 368, 2020
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6LZE
| The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | Deposit date: | 2020-02-19 | Release date: | 2020-04-29 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (1.505 Å) | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science, 368, 2020
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4AAH
| METHANOL DEHYDROGENASE FROM METHYLOPHILUS W3A1 | Descriptor: | CALCIUM ION, METHANOL DEHYDROGENASE, PYRROLOQUINOLINE QUINONE | Authors: | Mathews, F.S, Xia, Z.-X. | Deposit date: | 1996-03-10 | Release date: | 1996-12-07 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Determination of the gene sequence and the three-dimensional structure at 2.4 angstroms resolution of methanol dehydrogenase from Methylophilus W3A1. J.Mol.Biol., 259, 1996
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8OH7
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7N3V
| Crystal structure of Mycobacterium smegmatis LmcA | Descriptor: | GLYCEROL, LmcA, SULFATE ION | Authors: | Patel, O, Lucet, I, Panjikar, S. | Deposit date: | 2021-06-02 | Release date: | 2022-04-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Crystal structure of the putative cell-wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis. Acta Crystallogr D Struct Biol, 78, 2022
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5CDZ
| Crystal structure of conserpin in the latent state | Descriptor: | Conserpin in the latent state, GLYCEROL | Authors: | Porebski, B.T, McGowan, S, Keleher, S, Buckle, A.M. | Deposit date: | 2015-07-06 | Release date: | 2016-07-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Smoothing a rugged protein folding landscape by sequence-based redesign. Sci Rep, 6, 2016
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5CE0
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5CDX
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7SHW
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5CEM
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5CEK
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8DGM
| 14-3-3 epsilon bound to phosphorylated PEAK1 (pT1165) peptide | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein epsilon, Inactive tyrosine-protein kinase PEAK1 | Authors: | Roy, M.J, Hardy, J.M, Lucet, I.S. | Deposit date: | 2022-06-24 | Release date: | 2023-06-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling. Nat Commun, 14, 2023
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8DGP
| 14-3-3 epsilon bound to phosphorylated PEAK3 (pS69) peptide | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein epsilon, Phosphorylated PEAK3 (pS69) peptide, ... | Authors: | Roy, M.J, Hardy, J.M, Lucet, I.S. | Deposit date: | 2022-06-24 | Release date: | 2023-06-07 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling. Nat Commun, 14, 2023
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8DGN
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8DGO
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5G0Q
| beta-glucuronidase with an activity-based probe (N-alkyl cyclophellitol aziridine) bound | Descriptor: | (1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-, BETA-GLUCURONIDASE, GLYCEROL | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2016-03-22 | Release date: | 2017-04-12 | Last modified: | 2024-11-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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7KXW
| Crystal structure of DCLK1-KD in complex with DCLK1-IN-1 | Descriptor: | 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase DCLK1, ... | Authors: | Patel, O, Lucet, I. | Deposit date: | 2020-12-05 | Release date: | 2021-09-22 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (3.002 Å) | Cite: | Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1. Commun Biol, 4, 2021
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7KX8
| Crystal structure of DCLK1-Cter in complex with FMF-03-055-1 | Descriptor: | 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Serine/threonine-protein kinase DCLK1 | Authors: | Patel, O, Lucet, I. | Deposit date: | 2020-12-03 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1. Commun Biol, 4, 2021
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7KX6
| Crystal structure of DCLK1-KD in complex with XMD8-85 | Descriptor: | 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Serine/threonine-protein kinase DCLK1 | Authors: | Patel, O, Lucet, I. | Deposit date: | 2020-12-03 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1. Commun Biol, 4, 2021
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