7DHJ
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![BU of 7dhj by Molmil](/molmil-images/mine/7dhj) | The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide, 3C-like proteinase | Authors: | Shang, L.Q, Wang, H, Deng, W.L, Xing, S, Wang, Y.X. | Deposit date: | 2020-11-15 | Release date: | 2021-11-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.962 Å) | Cite: | The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate. Eur.J.Med.Chem., 238, 2022
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7DGF
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7DGG
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![BU of 7dgg by Molmil](/molmil-images/mine/7dgg) | |
7DGI
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6USZ
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![BU of 6usz by Molmil](/molmil-images/mine/6usz) | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-28 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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8P0C
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![BU of 8p0c by Molmil](/molmil-images/mine/8p0c) | Rubella virus p150 macro domain (apo) | Descriptor: | Non-structural polyprotein p200 | Authors: | Stoll, G.A, Modis, Y. | Deposit date: | 2023-05-10 | Release date: | 2024-01-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Crystal structure and biochemical activity of the macrodomain from rubella virus p150. J.Virol., 98, 2024
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8P0E
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5ILA
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![BU of 5ila by Molmil](/molmil-images/mine/5ila) | Deg9 protease domain | Descriptor: | Protease Do-like 9 | Authors: | Ouyang, M, Liu, L, Li, X.Y, Zhao, S, Zhang, L.X. | Deposit date: | 2016-03-04 | Release date: | 2017-03-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.001 Å) | Cite: | The crystal structure of Deg9 reveals a novel octameric-type HtrA protease Nat Plants, 3, 2017
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6USX
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![BU of 6usx by Molmil](/molmil-images/mine/6usx) | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-28 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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6UT0
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![BU of 6ut0 by Molmil](/molmil-images/mine/6ut0) | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-29 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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6N2J
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![BU of 6n2j by Molmil](/molmil-images/mine/6n2j) | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | Descriptor: | 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P. | Deposit date: | 2018-11-13 | Release date: | 2018-12-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett, 9, 2018
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4YWC
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![BU of 4ywc by Molmil](/molmil-images/mine/4ywc) | Crystal structure of Myc3(5-242) fragment in complex with Jaz9(218-239) peptide | Descriptor: | Protein TIFY 7, Transcription factor MYC3 | Authors: | Ke, J, Zhang, F, Brunzelle, J.S, Xu, H.E, Melcher, K, He, S.Y. | Deposit date: | 2015-03-20 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis of JAZ repression of MYC transcription factors in jasmonate signalling. Nature, 525, 2015
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5ILB
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![BU of 5ilb by Molmil](/molmil-images/mine/5ilb) | Crystal structure of protease domain of Deg2 linked with the PDZ domain of Deg9 | Descriptor: | Protease Do-like 2, chloroplastic,Protease Do-like 9 | Authors: | Ouyang, M, Liu, L, Li, X.Y, Zhao, S, Zhang, L.X. | Deposit date: | 2016-03-04 | Release date: | 2017-03-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.852 Å) | Cite: | The crystal structure of Deg9 reveals a novel octameric-type HtrA protease Nat Plants, 3, 2017
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8PY3
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![BU of 8py3 by Molmil](/molmil-images/mine/8py3) | Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide, ... | Authors: | Friedrich, F, Colcerasa, A, Einsle, O, Jung, M. | Deposit date: | 2023-07-24 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Activity Studies of 1,2,4-Oxadiazoles for the Inhibition of the NAD + -Dependent Lysine Deacylase Sirtuin 2. J.Med.Chem., 2024
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4ZFC
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![BU of 4zfc by Molmil](/molmil-images/mine/4zfc) | Crystal structure of AKR1C3 complexed with glicazide | Descriptor: | Aldo-keto reductase family 1 member C3, N-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl]-4-methylbenzenesulfonamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhao, Y, Zhrng, X, Hu, X. | Deposit date: | 2015-04-21 | Release date: | 2015-11-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | In vitro inhibition of AKR1Cs by sulphonylureas and the structural basis Chem.Biol.Interact., 240, 2015
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7MCF
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![BU of 7mcf by Molmil](/molmil-images/mine/7mcf) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Descriptor: | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4 | Authors: | Sheriff, S. | Deposit date: | 2021-04-02 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Development of BET inhibitors as potential treatments for cancer: A search for structural diversity. Bioorg.Med.Chem.Lett., 44, 2021
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6VPX
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6M71
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![BU of 6m71 by Molmil](/molmil-images/mine/6m71) | SARS-Cov-2 RNA-dependent RNA polymerase in complex with cofactors | Descriptor: | Non-structural protein 7, Non-structural protein 8, RNA-directed RNA polymerase | Authors: | Gao, Y, Yan, L, Huang, Y, Liu, F, Cao, L, Wang, T, Wang, Q, Lou, Z, Rao, Z. | Deposit date: | 2020-03-16 | Release date: | 2020-04-01 | Last modified: | 2021-03-10 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structure of the RNA-dependent RNA polymerase from COVID-19 virus. Science, 368, 2020
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5IL9
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![BU of 5il9 by Molmil](/molmil-images/mine/5il9) | Crystal structure of Deg9 | Descriptor: | GLYCEROL, Protease Do-like 9 | Authors: | Ouyang, M, Liu, L, Li, X.Y, Zhao, S, Zhang, L.X. | Deposit date: | 2016-03-04 | Release date: | 2017-03-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structure of Deg9 reveals a novel octameric-type HtrA protease Nat Plants, 3, 2017
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2QN2
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![BU of 2qn2 by Molmil](/molmil-images/mine/2qn2) | Glycogen Phosphorylase b in complex with Maslinic Acid | Descriptor: | Glycogen phosphorylase, muscle form, maslinic acid | Authors: | Zographos, S.E, Leonidas, D.D, Alexacou, K.-M, Hayes, J, Oikonomakos, N.G. | Deposit date: | 2007-07-17 | Release date: | 2008-06-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.698 Å) | Cite: | Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies J.Med.Chem., 51, 2008
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2QMG
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![BU of 2qmg by Molmil](/molmil-images/mine/2qmg) | Structure of BACE Bound to SCH745966 | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE | Authors: | Strickland, C.O, Iserloh, U. | Deposit date: | 2007-07-16 | Release date: | 2008-03-18 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor. Bioorg.Med.Chem.Lett., 18, 2008
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7CN8
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![BU of 7cn8 by Molmil](/molmil-images/mine/7cn8) | Cryo-EM structure of PCoV_GX spike glycoprotein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein, ... | Authors: | Wang, X, Yu, J, Zhang, S, Qiao, S, Zeng, J, Tian, L. | Deposit date: | 2020-07-30 | Release date: | 2021-03-03 | Last modified: | 2021-03-24 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Bat and pangolin coronavirus spike glycoprotein structures provide insights into SARS-CoV-2 evolution. Nat Commun, 12, 2021
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7CN4
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![BU of 7cn4 by Molmil](/molmil-images/mine/7cn4) | Cryo-EM structure of bat RaTG13 spike glycoprotein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Wang, X, Zhang, S, Qiao, S, Yu, J, Zeng, J, Tian, L. | Deposit date: | 2020-07-30 | Release date: | 2021-03-03 | Last modified: | 2021-03-24 | Method: | ELECTRON MICROSCOPY (2.93 Å) | Cite: | Bat and pangolin coronavirus spike glycoprotein structures provide insights into SARS-CoV-2 evolution. Nat Commun, 12, 2021
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4YZ6
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![BU of 4yz6 by Molmil](/molmil-images/mine/4yz6) | Crystal Structure of Myc3[44-238] from Arabidopsis in complex with Jaz1 peptide [200-221] | Descriptor: | Protein TIFY 10A, Transcription factor MYC3 | Authors: | Ke, J, Zhang, F, Brunzelle, J, Xu, H.E, Melcher, K, HE, S.Y. | Deposit date: | 2015-03-24 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis of JAZ repression of MYC transcription factors in jasmonate signalling. Nature, 525, 2015
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6LU7
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![BU of 6lu7 by Molmil](/molmil-images/mine/6lu7) | The crystal structure of COVID-19 main protease in complex with an inhibitor N3 | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | Authors: | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | Deposit date: | 2020-01-26 | Release date: | 2020-02-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors. Nature, 582, 2020
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