6S17
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![BU of 6s17 by Molmil](/molmil-images/mine/6s17) | Crystal Structure of DYRK1A with small molecule inhibitor | 分子名称: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | 著者 | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | 登録日 | 2019-06-18 | 公開日 | 2019-06-26 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Kinase Scaffold Repurposing in the Public Domain To be published
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6S1H
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![BU of 6s1h by Molmil](/molmil-images/mine/6s1h) | Crystal Structure of DYRK1A with small molecule inhibitor | 分子名称: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | 著者 | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | 登録日 | 2019-06-18 | 公開日 | 2019-06-26 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Kinase Scaffold Repurposing in the Public Domain To be published
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6UPF
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1U68
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![BU of 1u68 by Molmil](/molmil-images/mine/1u68) | DHNA 7,8 DIHYDRONEOPTERIN COMPLEX | 分子名称: | 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2004-07-29 | 公開日 | 2004-10-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization. J.MED.CHEM., 47, 2004
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6S1J
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![BU of 6s1j by Molmil](/molmil-images/mine/6s1j) | Crystal Structure of DYRK1A with small molecule inhibitor | 分子名称: | 1,2-ETHANEDIOL, 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine, DIMETHYL SULFOXIDE, ... | 著者 | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | 登録日 | 2019-06-18 | 公開日 | 2019-06-26 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.408 Å) | 主引用文献 | Kinase Scaffold Repurposing in the Public Domain To be published
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8R2G
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1UCI
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![BU of 1uci by Molmil](/molmil-images/mine/1uci) | Mutants of RNase Sa | 分子名称: | Guanyl-specific ribonuclease Sa, SULFATE ION | 著者 | Takano, K, Scholtz, J.M, Sacchettini, J.C, Pace, C.N. | 登録日 | 2003-04-15 | 公開日 | 2003-09-09 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | The contribution of polar group burial to protein stability is strongly context-dependent J.Biol.Chem., 278, 2003
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6S4C
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![BU of 6s4c by Molmil](/molmil-images/mine/6s4c) | Crystal Structure of the vWFA2 subdomain of type VII collagen | 分子名称: | Collagen alpha-1(VII) chain, MAGNESIUM ION, PHOSPHATE ION, ... | 著者 | Gebauer, J.M, Flachsenberg, F, Baumann, U, Seeger, K. | 登録日 | 2019-06-27 | 公開日 | 2020-02-19 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural and biophysical characterization of the type VII collagen vWFA2 subdomain leads to identification of two binding sites. Febs Open Bio, 10, 2020
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6UP8
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5QCS
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![BU of 5qcs by Molmil](/molmil-images/mine/5qcs) | Crystal structure of BACE complex with BMC024 | 分子名称: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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8QOE
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![BU of 8qoe by Molmil](/molmil-images/mine/8qoe) | Inward-facing conformation of the ABC transporter BmrA | 分子名称: | Multidrug resistance ABC transporter ATP-binding/permease protein BmrA | 著者 | Di Cesare, M, Kaplan, E, Valimehr, S, Hanssen, E, Orelle, C, Jault, J.M. | 登録日 | 2023-09-28 | 公開日 | 2023-12-20 | 最終更新日 | 2024-01-24 | 実験手法 | ELECTRON MICROSCOPY (3.16 Å) | 主引用文献 | The transport activity of the multidrug ABC transporter BmrA does not require a wide separation of the nucleotide-binding domains. J.Biol.Chem., 300, 2023
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5QCW
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![BU of 5qcw by Molmil](/molmil-images/mine/5qcw) | Crystal structure of BACE complex with BMC021 | 分子名称: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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6RHN
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![BU of 6rhn by Molmil](/molmil-images/mine/6rhn) | HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN (HINT) FROM RABBIT WITHOUT NUCLEOTIDE | 分子名称: | HISTIDINE TRIAD NUCLEOTIDE-BINDING PROTEIN | 著者 | Brenner, C, Garrison, P, Gilmour, J, Peisach, D, Ringe, D, Petsko, G.A, Lowenstein, J.M. | 登録日 | 1997-02-27 | 公開日 | 1997-06-16 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Crystal structures of HINT demonstrate that histidine triad proteins are GalT-related nucleotide-binding proteins. Nat.Struct.Biol., 4, 1997
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6S8Y
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![BU of 6s8y by Molmil](/molmil-images/mine/6s8y) | Crystal structure of cytochrome c in complex with a sulfonated quinoline-derived foldamer | 分子名称: | 8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate, ACETATE ION, Cytochrome c iso-1, ... | 著者 | Alex, J.M, Corvaglia, V, Hu, X, Engilberge, S, Huc, I, Crowley, P.B. | 登録日 | 2019-07-10 | 公開日 | 2019-09-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Crystal structure of a protein-aromatic foldamer composite: macromolecular chiral resolution. Chem.Commun.(Camb.), 55, 2019
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5QD7
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![BU of 5qd7 by Molmil](/molmil-images/mine/5qd7) | Crystal structure of BACE complex with BMC014 | 分子名称: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCQ
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![BU of 5qcq by Molmil](/molmil-images/mine/5qcq) | Crystal structure of BACE complex with BMC025 | 分子名称: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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1TYF
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6V2E
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6VCJ
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![BU of 6vcj by Molmil](/molmil-images/mine/6vcj) | Crystal structure of hsDHFR in complex with NADP+, DAP, and R-naproxen | 分子名称: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, Dihydrofolate reductase, FOLIC ACID, ... | 著者 | Pedersen, L.C, London, R.E, Gabel, S.A, Krahn, J.M, DeRose, E.F. | 登録日 | 2019-12-21 | 公開日 | 2020-10-28 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | The Structural Basis for Nonsteroidal Anti-Inflammatory Drug Inhibition of Human Dihydrofolate Reductase. J.Med.Chem., 63, 2020
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6VE6
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![BU of 6ve6 by Molmil](/molmil-images/mine/6ve6) | A structural characterization of poly(aspartic acid) hydrolase-1 from Sphingomonas sp. KT-1. | 分子名称: | Poly(Aspartic acid) hydrolase-1 | 著者 | Bolay, A.L, Salvo, H, Brambley, C.A, Yared, T.J, Miller, J.M, Wallen, J.R, Weiland, M.H. | 登録日 | 2019-12-28 | 公開日 | 2020-12-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.446 Å) | 主引用文献 | Structural Characterization of Sphingomonas sp. KT-1 PahZ1-Catalyzed Biodegradation of Thermally Synthesized Poly(aspartic acid) Acs Sustain Chem Eng, 2020
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8RIY
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![BU of 8riy by Molmil](/molmil-images/mine/8riy) | Human NUDT5 with ibrutinib derivative | 分子名称: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, ADP-sugar pyrophosphatase | 著者 | Balikci-Akil, E, Elkins, J.M, Huber, K.V.M. | 登録日 | 2023-12-19 | 公開日 | 2024-05-01 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.288 Å) | 主引用文献 | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist. J.Med.Chem., 67, 2024
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8R1J
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![BU of 8r1j by Molmil](/molmil-images/mine/8r1j) | Structure of avian H5N1 influenza A polymerase dimer in complex with human ANP32B. | 分子名称: | Acidic leucine-rich nuclear phosphoprotein 32 family member B, Polymerase acidic protein, Polymerase basic protein 2, ... | 著者 | Carrique, L, Staller, E, Keown, J.R, Fan, H, Fodor, E, Grimes, J.M. | 登録日 | 2023-11-02 | 公開日 | 2024-05-08 | 最終更新日 | 2024-05-29 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Structures of H5N1 influenza polymerase with ANP32B reveal mechanisms of genome replication and host adaptation. Nat Commun, 15, 2024
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6UP1
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6UP5
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6SKF
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![BU of 6skf by Molmil](/molmil-images/mine/6skf) | Cryo-EM Structure of T. kodakarensis 70S ribosome | 分子名称: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | 著者 | Matzov, D, Sas-Chen, A, Thomas, J.M, Santangelo, T, Meier, J.L, Schwartz, S, Shalev-Benami, M. | 登録日 | 2019-08-15 | 公開日 | 2020-07-29 | 最終更新日 | 2024-05-22 | 実験手法 | ELECTRON MICROSCOPY (2.95 Å) | 主引用文献 | Dynamic RNA acetylation revealed by quantitative cross-evolutionary mapping. Nature, 583, 2020
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