3DG1
 
 | | Segment SSTNVG derived from IAPP | | 分子名称: | SSTNVG from Islet Amyloid Polypeptide | | 著者 | Wiltzius, J.J, Sievers, S.A, Sawaya, M.R, Cascio, D, Eisenberg, D. | | 登録日 | 2008-06-12 | | 公開日 | 2008-07-01 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Atomic structure of the cross-beta spine of islet amyloid polypeptide (amylin).
Protein Sci., 17, 2008
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1V2L
 | | Benzamidine in complex with bovine trypsin variant X(triple.Glu)bT.D1 | | 分子名称: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | 著者 | Rauh, D, Klebe, G, Stubbs, M.T. | | 登録日 | 2003-10-17 | | 公開日 | 2004-06-01 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2P
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSYI)bT.A4 | | 分子名称: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | 著者 | Rauh, D, Klebe, G, Stubbs, M.T. | | 登録日 | 2003-10-17 | | 公開日 | 2004-06-01 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2W
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSAI)bT.B4 | | 分子名称: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | 著者 | Rauh, D, Klebe, G, Stubbs, M.T. | | 登録日 | 2003-10-17 | | 公開日 | 2004-06-01 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2R
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSRI)bT.B4 | | 分子名称: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | 著者 | Rauh, D, Klebe, G, Stubbs, M.T. | | 登録日 | 2003-10-17 | | 公開日 | 2004-06-01 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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8P2Y
 | | Structure of human SIT1:ACE2 complex (closed PD conformation) | | 分子名称: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Li, H.Z, Pike, A.C.W, Chi, G, Hansen, J.S, Lee, S.G, Rodstrom, K.E.J, Bushell, S.R, Speedman, D, Evans, A, Wang, D, He, D, Shrestha, L, Nasrallah, C, Chalk, R, Moreira, T, MacLean, E.M, Marsden, B, Bountra, C, Burgess-Brown, N.A, Dafforn, T.R, Carpenter, E.P, Sauer, D.B. | | 登録日 | 2023-05-16 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (3.46 Å) | | 主引用文献 | Structure and function of the SIT1 proline transporter in complex with the COVID-19 receptor ACE2.
Nat Commun, 15, 2024
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6WFZ
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5I5Z
 | | CDK8-CYCC IN COMPLEX WITH 8-(1-Methyl-2,2-dioxo-2,3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-[1,6]naphthyridine-2-carboxylic acid methylamide | | 分子名称: | Cyclin-C, Cyclin-dependent kinase 8, FORMIC ACID, ... | | 著者 | Musil, D, Blagg, J, Mallinger, A. | | 登録日 | 2016-02-15 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | 2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19.
Acs Med.Chem.Lett., 7, 2016
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6WFY
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7PTF
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with novobiocin | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA gyrase subunit B, ... | | 著者 | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | 登録日 | 2021-09-27 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7PTG
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888 | | 分子名称: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | | 著者 | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | 登録日 | 2021-09-27 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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5ID6
 | | Structure of Cpf1/RNA Complex | | 分子名称: | Cpf1, MAGNESIUM ION, RNA (5'-R(P*AP*AP*UP*UP*UP*CP*UP*AP*CP*UP*AP*AP*GP*UP*GP*UP*AP*GP*AP*UP*C)-3') | | 著者 | Dong, D, Ren, K, Qiu, X, Wang, J, Huang, Z. | | 登録日 | 2016-02-24 | | 公開日 | 2016-04-27 | | 最終更新日 | 2016-05-11 | | 実験手法 | X-RAY DIFFRACTION (2.382 Å) | | 主引用文献 | The crystal structure of Cpf1 in complex with CRISPR RNA
Nature, 532, 2016
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6TU9
 | | The ROR1 Pseudokinase Domain Bound To Ponatinib | | 分子名称: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Inactive tyrosine-protein kinase transmembrane receptor ROR1 | | 著者 | Mathea, S, Preuss, F, Chatterjee, D, Niininen, W, Ungureanu, D, Shin, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | 登録日 | 2020-01-04 | | 公開日 | 2020-01-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Structural Insights into Pseudokinase Domains of Receptor Tyrosine Kinases.
Mol.Cell, 79, 2020
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6TX4
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6TX9
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6UD2
 | | co-crystal structure of compound 1 bound to human Mcl-1 | | 分子名称: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X, Whittington, D. | | 登録日 | 2019-09-18 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6U1S
 | | Cryo-EM structure of a de novo designed 16-helix transmembrane nanopore, TMHC8_R. | | 分子名称: | de novo designed 16-helix transmembrane nanopore, TMHC8_R | | 著者 | Johnson, M.J, Reggiano, G, Xu, C, Lu, P, Hsia, Y, Brunette, T.J, DiMaio, F, Baker, D, Kollman, J. | | 登録日 | 2019-08-16 | | 公開日 | 2020-08-19 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (7.6 Å) | | 主引用文献 | Computational Design of Transmembrane Channels
To Be Published
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6HGX
 | | Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea | | 分子名称: | 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | 著者 | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | 登録日 | 2018-08-23 | | 公開日 | 2019-07-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Computer-Aided Selective Optimization of Side Activities of Talinolol.
Acs Med.Chem.Lett., 10, 2019
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6UDI
 | | X-ray co-crystal structure of compound 20 with Mcl-1 | | 分子名称: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | 著者 | Huang, X, Whittington, D. | | 登録日 | 2019-09-19 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6TX7
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6TX8
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6TX6
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6TX5
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6TXX
 | | CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2 | | 分子名称: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Fiegen, D, Draxler, S.W. | | 登録日 | 2020-01-14 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
J.Med.Chem., 63, 2020
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1N4H
 | | Characterization of ligands for the orphan nuclear receptor RORbeta | | 分子名称: | Nuclear Receptor ROR-beta, RETINOIC ACID, Steroid Receptor Coactivator-1 | | 著者 | Stehlin-Gaon, C, Willmann, D, Sanglier, S, Van Dorsselaer, A, Renaud, J.-P, Moras, D, Schuele, R. | | 登録日 | 2002-10-31 | | 公開日 | 2003-09-23 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | All-trans retinoic acid is a ligand for the orphan nuclear receptor RORbeta
Nat.Struct.Biol., 10, 2003
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