6O4I
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![BU of 6o4i by Molmil](/molmil-images/mine/6o4i) | Structure of ALDH7A1 mutant E399D complexed with alpha-aminoadipate | Descriptor: | 1,2-ETHANEDIOL, 2-AMINOHEXANEDIOIC ACID, Alpha-aminoadipic semialdehyde dehydrogenase | Authors: | Tanner, J.J, Korasick, D.A, Laciak, A.R. | Deposit date: | 2019-02-28 | Release date: | 2019-11-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural analysis of pathogenic mutations targeting Glu427 of ALDH7A1, the hot spot residue of pyridoxine-dependent epilepsy. J. Inherit. Metab. Dis., 43, 2020
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4ZGV
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![BU of 4zgv by Molmil](/molmil-images/mine/4zgv) | The Crystal Structure of the Ferredoxin Receptor FusA from Pectobacterium atrosepticum SCRI1043 | Descriptor: | Ferredoxin receptor, LAURYL DIMETHYLAMINE-N-OXIDE, octyl beta-D-glucopyranoside | Authors: | Grinter, R, Josts, I, Roszak, A.W, Cogdell, R.J, Walker, D. | Deposit date: | 2015-04-24 | Release date: | 2016-08-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of the bacterial plant-ferredoxin receptor FusA. Nat Commun, 7, 2016
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7S6W
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![BU of 7s6w by Molmil](/molmil-images/mine/7s6w) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7VJW
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![BU of 7vjw by Molmil](/molmil-images/mine/7vjw) | Crystal Structure of SARS-CoV-2 Mpro at 2.20 A resolution-10 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Ayan, E. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
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7MXB
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7S6Z
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![BU of 7s6z by Molmil](/molmil-images/mine/7s6z) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7NB2
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![BU of 7nb2 by Molmil](/molmil-images/mine/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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7VJX
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![BU of 7vjx by Molmil](/molmil-images/mine/7vjx) | Crystal Structure of SARS-CoV-2 Mpro at 2.20 A resolution-12 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Usta, G. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
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8C13
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![BU of 8c13 by Molmil](/molmil-images/mine/8c13) | Crystal structure of pVHL:ElonginC:ElonginB complex bound to PROTAC JW48 | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Kraemer, A, Weckesser, J, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-12-20 | Release date: | 2022-12-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization. Cell Chem Biol, 30, 2023
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8ORK
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![BU of 8ork by Molmil](/molmil-images/mine/8ork) | cyclic 2,3-diphosphoglycerate synthetase from the hyperthermophilic archaeon Methanothermus fervidus | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | Authors: | De Rose, S.A, Isupov, M. | Deposit date: | 2023-04-14 | Release date: | 2023-12-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structural characterization of a novel cyclic 2,3-diphosphoglycerate synthetase involved in extremolyte production in the archaeon Methanothermus fervidus . Front Microbiol, 14, 2023
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7VK5
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7S6Y
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![BU of 7s6y by Molmil](/molmil-images/mine/7s6y) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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7VK4
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7S74
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8BZJ
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![BU of 8bzj by Molmil](/molmil-images/mine/8bzj) | Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-12-14 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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4ZHX
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![BU of 4zhx by Molmil](/molmil-images/mine/4zhx) | Novel binding site for allosteric activation of AMPK | Descriptor: | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol, 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-2, ... | Authors: | Langendorf, C.G, Ngoei, K.R, Issa, S.M.A, Ling, N, Gorman, M.A, Parker, M.W, Sakamoto, K, Scott, J.W, Oakhill, J.S, Kemp, B.E. | Deposit date: | 2015-04-27 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Structural basis of allosteric and synergistic activation of AMPK by furan-2-phosphonic derivative C2 binding. Nat Commun, 7, 2016
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8ORU
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![BU of 8oru by Molmil](/molmil-images/mine/8oru) | cyclic 2,3-diphosphoglycerate synthetase from the hyperthermophilic archaeon Methanothermus fervidus bound to 2,3-diphosphoglycerate and ADP. | Descriptor: | (2R)-2,3-diphosphoglyceric acid, 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | De Rose, S.A, Isupov, M. | Deposit date: | 2023-04-17 | Release date: | 2023-12-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structural characterization of a novel cyclic 2,3-diphosphoglycerate synthetase involved in extremolyte production in the archaeon Methanothermus fervidus . Front Microbiol, 14, 2023
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7VBU
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![BU of 7vbu by Molmil](/molmil-images/mine/7vbu) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | Descriptor: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
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7S73
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![BU of 7s73 by Molmil](/molmil-images/mine/7s73) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 | Descriptor: | (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name), 3C-like proteinase | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | Deposit date: | 2021-09-15 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
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8P9O
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![BU of 8p9o by Molmil](/molmil-images/mine/8p9o) | PCNA from Chaetomium thermophilum in complex with PolD3 peptide | Descriptor: | Proliferating cell nuclear antigen, Synthetic peptide corresponding to amino acids 437 to 451 of PolD3 from Chaetomium thermophilum | Authors: | Alphey, M.S, Wolford, C.B, MacNeill, S.A. | Deposit date: | 2023-06-06 | Release date: | 2023-12-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Canonical binding of Chaetomium thermophilum DNA polymerase delta / zeta subunit PolD3 and flap endonuclease Fen1 to PCNA. Front Mol Biosci, 10, 2023
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8BXX
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![BU of 8bxx by Molmil](/molmil-images/mine/8bxx) | Crystal structure of formate dehydrogenase FDH2 enzyme from Granulicella mallensis MP5ACTX8 in complex with NAD and azide. | Descriptor: | 1,2-ETHANEDIOL, AZIDE ION, Formate dehydrogenase, ... | Authors: | Robescu, M.S, Rubini, R, Filippini, F, Bergantino, B, Cendron, L. | Deposit date: | 2022-12-10 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | From the amelioration of a NADP+-dependent formate dehydrogenase to the discovery of a new enzyme: round trip from theory to practice ChemCatChem, 2020
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6UM3
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4ZJ7
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7VBX
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![BU of 7vbx by Molmil](/molmil-images/mine/7vbx) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | Descriptor: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
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5ZSI
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![BU of 5zsi by Molmil](/molmil-images/mine/5zsi) | Crystal structure of monkey TLR7 in complex with CL097 | Descriptor: | 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhang, Z, Ohto, U, Shimizu, T. | Deposit date: | 2018-04-28 | Release date: | 2019-01-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Analyses of Toll-like Receptor 7 Reveal Detailed RNA Sequence Specificity and Recognition Mechanism of Agonistic Ligands. Cell Rep, 25, 2018
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