4CRC
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![BU of 4crc by Molmil](/molmil-images/mine/4crc) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | 分子名称: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, COAGULATION FACTOR XI, SULFATE ION | 著者 | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | 登録日 | 2014-02-26 | 公開日 | 2015-02-11 | 最終更新日 | 2015-08-19 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CRA
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![BU of 4cra by Molmil](/molmil-images/mine/4cra) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | 分子名称: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | 著者 | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | 登録日 | 2014-02-26 | 公開日 | 2015-02-11 | 最終更新日 | 2018-04-04 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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1RHG
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4CRB
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![BU of 4crb by Molmil](/molmil-images/mine/4crb) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | 分子名称: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | 著者 | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | 登録日 | 2014-02-26 | 公開日 | 2015-02-11 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CRD
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![BU of 4crd by Molmil](/molmil-images/mine/4crd) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | 分子名称: | COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION | 著者 | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | 登録日 | 2014-02-26 | 公開日 | 2015-02-11 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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8OW2
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![BU of 8ow2 by Molmil](/molmil-images/mine/8ow2) | Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938 | 分子名称: | 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L. | 登録日 | 2023-04-26 | 公開日 | 2023-05-24 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
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7A1B
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![BU of 7a1b by Molmil](/molmil-images/mine/7a1b) | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6-dibromo-1H-triazolo[4,5-b]pyridine | 分子名称: | 1,2-ETHANEDIOL, 5,6-dibromo-1H-triazolo[4,5-b]pyridine, CHLORIDE ION, ... | 著者 | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | 登録日 | 2020-08-12 | 公開日 | 2020-12-09 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.287 Å) | 主引用文献 | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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8BGG
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![BU of 8bgg by Molmil](/molmil-images/mine/8bgg) | Cryo-EM structure of SARS-CoV-2 spike (Omicron BA.1 variant) in complex with nanobody W25 (map 5, focus refinement on RBD, W25 and adjacent NTD) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody W25, Spike glycoprotein, ... | 著者 | Modhiran, N, Lauer, S, Spahn, C.M.T, Watterson, D, Schwefel, D. | 登録日 | 2022-10-27 | 公開日 | 2023-03-08 | 実験手法 | ELECTRON MICROSCOPY (6.04 Å) | 主引用文献 | Cryo-EM structure of SARS-CoV-2 spike (Omicron BA.1 variant) in complex with nanobody W25 (map 5, focus refinement on RBD, W25 and adjacent NTD) To Be Published
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1FDV
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![BU of 1fdv by Molmil](/molmil-images/mine/1fdv) | HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221L COMPLEXED WITH NAD+ | 分子名称: | 17-BETA-HYDROXYSTEROID DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION | 著者 | Mazza, C, Breton, R, Housset, D, Fontecilla-Camps, J.-C. | 登録日 | 1998-01-15 | 公開日 | 1998-05-27 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Unusual charge stabilization of NADP+ in 17beta-hydroxysteroid dehydrogenase. J.Biol.Chem., 273, 1998
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1FCZ
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![BU of 1fcz by Molmil](/molmil-images/mine/1fcz) | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID BMS181156 | 分子名称: | 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | 著者 | Klaholz, B.P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | 登録日 | 2000-07-19 | 公開日 | 2000-09-11 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Structural basis for isotype selectivity of the human retinoic acid nuclear receptor. J.Mol.Biol., 302, 2000
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5B5K
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![BU of 5b5k by Molmil](/molmil-images/mine/5b5k) | Crystal structure of Izumo1, the mammalian sperm ligand for egg Juno | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Izumo sperm-egg fusion protein 1 | 著者 | Nishimura, K, Han, L, De Sanctis, D, Jovine, L. | 登録日 | 2016-05-11 | 公開日 | 2016-07-06 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | The structure of sperm Izumo1 reveals unexpected similarities with Plasmodium invasion proteins. Curr.Biol., 26, 2016
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8QQI
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5C1C
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![BU of 5c1c by Molmil](/molmil-images/mine/5c1c) | Crystal Structure of the Pectin Methylesterase from Aspergillus niger in Deglycosylated Form | 分子名称: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | 著者 | Jameson, G.B, Williams, M.A.K, Loo, T.S, Kent, L.M, Melton, L.D, Mercadante, D. | 登録日 | 2015-06-13 | 公開日 | 2015-07-01 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure and Properties of a Non-processive, Salt-requiring, and Acidophilic Pectin Methylesterase from Aspergillus niger Provide Insights into the Key Determinants of Processivity Control. J.Biol.Chem., 291, 2016
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7A2H
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![BU of 7a2h by Molmil](/molmil-images/mine/7a2h) | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-imidazo[4,5-b]pyridine | 分子名称: | 1,2-ETHANEDIOL, 5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine, Casein kinase II subunit alpha' | 著者 | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | 登録日 | 2020-08-18 | 公開日 | 2020-12-09 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | 主引用文献 | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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7A4C
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![BU of 7a4c by Molmil](/molmil-images/mine/7a4c) | Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine | 分子名称: | 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, Casein kinase II subunit alpha, GLYCEROL, ... | 著者 | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | 登録日 | 2020-08-19 | 公開日 | 2020-12-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.502 Å) | 主引用文献 | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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1FCY
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![BU of 1fcy by Molmil](/molmil-images/mine/1fcy) | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE RARBETA/GAMMA-SELECTIVE RETINOID CD564 | 分子名称: | 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | 著者 | Klaholz, B.P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | 登録日 | 2000-07-19 | 公開日 | 2000-09-11 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structural basis for isotype selectivity of the human retinoic acid nuclear receptor. J.Mol.Biol., 302, 2000
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5H46
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![BU of 5h46 by Molmil](/molmil-images/mine/5h46) | Mycobacterium smegmatis Dps1 mutant - F47E | 分子名称: | DNA protection during starvation protein, FE (II) ION | 著者 | Williams, S.M, Chandran, A.V, Vijayan, M, Chatterji, D. | 登録日 | 2016-10-31 | 公開日 | 2017-09-06 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | A Mutation Directs the Structural Switch of DNA Binding Proteins under Starvation to a Ferritin-like Protein Cage. Structure, 25, 2017
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8QW7
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![BU of 8qw7 by Molmil](/molmil-images/mine/8qw7) | Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | 分子名称: | (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Zollman, D, Farnaby, W, Ciulli, A. | 登録日 | 2023-10-18 | 公開日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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6HIW
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![BU of 6hiw by Molmil](/molmil-images/mine/6hiw) | Cryo-EM structure of the Trypanosoma brucei mitochondrial ribosome - This entry contains the complete small mitoribosomal subunit in complex with mt-IF-3 | 分子名称: | 9S rRNA, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Ramrath, D, Niemann, M, Leibundgut, M, Bieri, P, Prange, C, Horn, E.K, Leitner, A, Boehringer, D, Schneider, A, Ban, N. | 登録日 | 2018-08-31 | 公開日 | 2018-09-26 | 最終更新日 | 2019-12-18 | 実験手法 | ELECTRON MICROSCOPY (3.37 Å) | 主引用文献 | Evolutionary shift toward protein-based architecture in trypanosomal mitochondrial ribosomes. Science, 362, 2018
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8QU8
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![BU of 8qu8 by Molmil](/molmil-images/mine/8qu8) | PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1 | 分子名称: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | 著者 | Fischer, G, Peter, D, Arce-Solano, S. | 登録日 | 2023-10-14 | 公開日 | 2023-12-06 | 最終更新日 | 2024-01-24 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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8QVU
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![BU of 8qvu by Molmil](/molmil-images/mine/8qvu) | Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex | 分子名称: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A. | 登録日 | 2023-10-18 | 公開日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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8QW6
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![BU of 8qw6 by Molmil](/molmil-images/mine/8qw6) | Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | 分子名称: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Zollman, D, Farnaby, W, Ciulli, A. | 登録日 | 2023-10-18 | 公開日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Targeting cancer with small molecule pan-KRAS degraders Biorxiv, 2023
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5GVX
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![BU of 5gvx by Molmil](/molmil-images/mine/5gvx) | Structural insight into dephosphorylation by Trehalose 6-phosphate Phosphatase (OtsB2) from Mycobacterium Tuberculosis | 分子名称: | MAGNESIUM ION, Trehalose-phosphate phosphatase | 著者 | Shan, S, Min, H, Liu, T, Jiang, D, Rao, Z. | 登録日 | 2016-09-07 | 公開日 | 2017-09-27 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.596 Å) | 主引用文献 | Structural insight into dephosphorylation by trehalose 6-phosphate phosphatase (OtsB2) from Mycobacterium tuberculosis. FASEB J., 30, 2016
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1CGF
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![BU of 1cgf by Molmil](/molmil-images/mine/1cgf) | CRYSTAL STRUCTURES OF RECOMBINANT 19-KDA HUMAN FIBROBLAST COLLAGENASE COMPLEXED TO ITSELF | 分子名称: | CALCIUM ION, FIBROBLAST COLLAGENASE, ZINC ION | 著者 | Lovejoy, B, Hassell, A.M, Luther, M.A, Weigl, D, Jordan, S.R. | 登録日 | 1994-02-03 | 公開日 | 1995-03-31 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structures of recombinant 19-kDa human fibroblast collagenase complexed to itself. Biochemistry, 33, 1994
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7TPR
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![BU of 7tpr by Molmil](/molmil-images/mine/7tpr) | Camel nanobodies 7A3 and 8A2 broadly neutralize SARS-CoV-2 variants | 分子名称: | Nanobody 7A3, Nanobody 8A2, Spike glycoprotein | 著者 | Butay, K.J, Zhu, J, Dandey, V.P, Hong, J, Kwon, H.J, Chen, C.Z, Duan, Z, Li, D, Ren, H, Liang, T, Martin, N, Esposito, D, Ortega-Rodriguez, U, Xu, M, Xie, H, Ho, M, Cachau, R, Borgnia, M.J. | 登録日 | 2022-01-25 | 公開日 | 2022-04-20 | 実験手法 | ELECTRON MICROSCOPY (2.39 Å) | 主引用文献 | Camel nanobodies broadly neutralize SARS-CoV-2 variants bioRxiv, 2021
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