6AYD
 
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7UVB
 | | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT021601 | | 分子名称: | 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde, FORMYL GROUP, Hemoglobin subunit alpha, ... | | 著者 | Partridge, J.R, Kaya, E, Xu, Q, Li, Z, Strutt, S.C, Cathers, B.E. | | 登録日 | 2022-04-29 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | GBT021601 improves red blood cell health and the pathophysiology of sickle cell disease in a murine model.
Br.J.Haematol., 202, 2023
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6AY4
 | | Naegleria fowleri CYP51-fluconazole complex | | 分子名称: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ... | | 著者 | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | 登録日 | 2017-09-07 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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7NL6
 | | Crystal Structure of DC-SIGN in complex with a triazole-based glycomimetic ligand | | 分子名称: | CALCIUM ION, DC-SIGN, CRD domain, ... | | 著者 | Jakob, R.P, Cramer, J, Lakkaichi, A, Aliu, B, Cattaneo, I, Klein, S, Jiang, X, Rabbani, S, Schwardt, O, Ernst, B, Maier, T. | | 登録日 | 2021-02-22 | | 公開日 | 2021-10-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Sweet Drugs for Bad Bugs: A Glycomimetic Strategy against the DC-SIGN-Mediated Dissemination of SARS-CoV-2.
J.Am.Chem.Soc., 143, 2021
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7UG1
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5IME
 | | Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 | | 分子名称: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | | 著者 | Li, D, Wang, W. | | 登録日 | 2016-03-06 | | 公開日 | 2016-05-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.217 Å) | | 主引用文献 | Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
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6B1S
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5IT1
 | | Streptomyces peucetius CYP105P2 complex with biphenyl compound | | 分子名称: | 4,4'-PROPANE-2,2-DIYLDIPHENOL, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 | | 著者 | Lee, C.W, Lee, J.H. | | 登録日 | 2016-03-16 | | 公開日 | 2016-06-08 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal Structure of Cytochrome P450 (CYP105P2) from Streptomyces peucetius and Its Conformational Changes in Response to Substrate Binding
Int J Mol Sci, 17, 2016
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7NL7
 | | Crystal Structure of DC-SIGN in complex with a triazole-based glycomimetic ligand | | 分子名称: | 3-Aminopropyl 2-deoxy-2-(4-phenyl-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside, CALCIUM ION, DC-SIGN, ... | | 著者 | Jakob, R.P, Cramer, J, Lakkaichi, A, Aliu, B, Cattaneo, I, Klein, S, Jiang, X, Rabbani, S, Schwardt, O, Ernst, B, Maier, T. | | 登録日 | 2021-02-22 | | 公開日 | 2021-10-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Sweet Drugs for Bad Bugs: A Glycomimetic Strategy against the DC-SIGN-Mediated Dissemination of SARS-CoV-2.
J.Am.Chem.Soc., 143, 2021
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6LJV
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | 分子名称: | 2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid, Fatty acid-binding protein, adipocyte | | 著者 | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | 登録日 | 2019-12-17 | | 公開日 | 2020-04-15 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.401 Å) | | 主引用文献 | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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7UWP
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6B4N
 | | a hydroxymethyl functionality at the 4-position of the 2-phenyloxazole moiety of HIV-1 protease inhibitors involving the P2' ligands | | 分子名称: | CHLORIDE ION, Protease, SODIUM ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2017-09-27 | | 公開日 | 2017-11-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Design, Synthesis, Biological Evaluation, and X-ray Studies of HIV-1 Protease Inhibitors with Modified P2' Ligands of Darunavir.
ChemMedChem, 12, 2017
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8JRL
 | | Crystal structure of P450 TleB with an indole alkaloid | | 分子名称: | (2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Wang, J, Yan, W.P. | | 登録日 | 2023-06-17 | | 公開日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Regulation of P450 TleB catalytic flow for the synthesis of sulfur-containing indole alkaloids by substrate structure-directed strategy. and protein engineering.
Sci China Chem, 66, 2023
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5KTZ
 | | expanded poliovirus in complex with VHH 12B | | 分子名称: | Genome polyprotein, VHH 12B, VP1, ... | | 著者 | Strauss, M, Schotte, L, Filman, D.J, Hogle, J.M. | | 登録日 | 2016-07-12 | | 公開日 | 2016-11-02 | | 最終更新日 | 2019-12-11 | | 実験手法 | ELECTRON MICROSCOPY (4.3 Å) | | 主引用文献 | Cryo-electron Microscopy Structures of Expanded Poliovirus with VHHs Sample the Conformational Repertoire of the Expanded State.
J. Virol., 91, 2017
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8EH5
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5KXY
 | | Hen Egg White Lysozyme at 278K, Data set 8 | | 分子名称: | Lysozyme C, SODIUM ION | | 著者 | Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H. | | 登録日 | 2016-07-20 | | 公開日 | 2016-09-07 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
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6L14
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | 分子名称: | 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine, Serine/threonine-protein kinase pim-1 | | 著者 | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | 登録日 | 2019-09-27 | | 公開日 | 2020-05-27 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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8ELC
 | | Human JNK2 bound to covalent inhibitor YL2056 | | 分子名称: | 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide, Mitogen-activated protein kinase 9 | | 著者 | Li, L, Gurbani, D, Westover, K.D. | | 登録日 | 2022-09-23 | | 公開日 | 2023-06-28 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.072 Å) | | 主引用文献 | Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
J.Med.Chem., 66, 2023
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8EST
 | | REACTION OF PORCINE PANCREATIC ELASTASE WITH 7-SUBSTITUTED 3-ALKOXY-4-CHLOROISOCOUMARINS: DESIGN OF POTENT INHIBITORS USING THE CRYSTAL STRUCTURE OF THE COMPLEX FORMED WITH 4-CHLORO-3-ETHOXY-7-GUANIDINO-ISOCOUMARIN | | 分子名称: | CALCIUM ION, ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE, PORCINE PANCREATIC ELASTASE, ... | | 著者 | Radhakrishnan, R, Powers, J.C, Meyerjunior, E.F. | | 登録日 | 1990-02-21 | | 公開日 | 1992-10-15 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Reaction of porcine pancreatic elastase with 7-substituted 3-alkoxy-4-chloroisocoumarins: design of potent inhibitors using the crystal structure of the complex formed with 4-chloro-3-ethoxy-7-guanidinoisocoumarin.
Biochemistry, 29, 1990
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5KW1
 | | Crystal Structure of the Two Tandem RRM Domains of PUF60 Bound to a Modified AdML Pre-mRNA 3' Splice Site Analogue | | 分子名称: | CHLORIDE ION, DNA/RNA (30-MER), Poly(U)-binding-splicing factor PUF60 | | 著者 | Crichlow, G.V, Hsiao, H.-H, Albright, R, Lolis, E.J, Braddock, D.T. | | 登録日 | 2016-07-15 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Unraveling the mechanism of recognition of the 3' splice site of the adenovirus major late promoter intron by the alternative splicing factor PUF60.
Plos One, 15, 2020
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5KWH
 | | Crystal structure of CK2 | | 分子名称: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | 著者 | Ferguson, A.D. | | 登録日 | 2016-07-18 | | 公開日 | 2017-10-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Crystal structure of CK2
To Be Published
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6LAP
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6LCX
 | | Crosslinked alpha(Ni)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Light | | 分子名称: | BUT-2-ENEDIAL, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | 著者 | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | | 登録日 | 2019-11-20 | | 公開日 | 2020-02-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Direct observation of ligand migration within human hemoglobin at work.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5KJ4
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8EKO
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