6VCE
 
 | | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | | 分子名称: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | 登録日 | 2019-12-20 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | | 主引用文献 | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities.
Acs Med.Chem.Lett., 11, 2020
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8CCO
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6VDU
 | | Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Deuteroporphyrin IX and Substrate Trichlorophenol | | 分子名称: | 1,2-ETHANEDIOL, 2,4,6-trichlorophenol, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | | 登録日 | 2019-12-27 | | 公開日 | 2020-12-30 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme
To Be Published
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5ET4
 | | Structure of RNase A-K7H/R10H in complex with 3'-CMP | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, CYTIDINE-3'-MONOPHOSPHATE, Ribonuclease pancreatic | | 著者 | Blanco, J.A, Salazar, V.A, Moussaoui, M, Boix, E. | | 登録日 | 2015-11-17 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Characterization of an RNase with two catalytic centers. Human RNase6 catalytic and phosphate-binding site arrangement favors the endonuclease cleavage of polymeric substrates.
Biochim Biophys Acta Gen Subj, 1863, 2019
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8CF4
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8CHG
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5EVZ
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate | | 分子名称: | 78 kDa glucose-regulated protein, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | 登録日 | 2015-11-20 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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8CE6
 | | Crystal structure of human Cd11b I domain in P212121 space group | | 分子名称: | CHLORIDE ION, GLYCEROL, Integrin alpha-M, ... | | 著者 | Koekemoer, L, Williams, E, Ni, X, Gao, Q, Coker, J, MacLean, E.M, Wright, N.D, Marsden, B, Von Delft, F, Schwenzer, A, Midwood, K. | | 登録日 | 2023-02-01 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.582 Å) | | 主引用文献 | Crystal structure of human Cd11b I domain in P212121 space group
To Be Published
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6V1C
 | | Crystal structure of human trefoil factor 3 in complex with its cognate ligand | | 分子名称: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-beta-D-galactopyranose, Trefoil factor 3 | | 著者 | Jarva, M.A, Lingford, J.P, John, A, Scott, N.E, Goddard-Borger, E.D. | | 登録日 | 2019-11-20 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Trefoil factors share a lectin activity that defines their role in mucus.
Nat Commun, 11, 2020
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5ETA
 | | Structure of MAPK14 with bound the KIM domain of the Toxoplasma protein GRA24 | | 分子名称: | Mitogen-activated protein kinase 14, Putative transmembrane protein | | 著者 | Pellegrini, E, Palencia, A, Braun, L, Kapp, U, Bougdour, A, Belrhali, H, Bowler, M.W, Hakimi, M. | | 登録日 | 2015-11-17 | | 公開日 | 2016-10-26 | | 最終更新日 | 2019-02-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structural Basis for the Subversion of MAP Kinase Signaling by an Intrinsically Disordered Parasite Secreted Agonist.
Structure, 25, 2017
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6VDX
 | | Crystal Structure of Dehaloperoxidase B in Complex with cofactor Manganese(III)- Porphyrin and Substrate Trichlorophenol | | 分子名称: | 1,2-ETHANEDIOL, 2,4,6-trichlorophenol, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | | 登録日 | 2019-12-27 | | 公開日 | 2020-12-30 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme
To Be Published
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8CE9
 | | Crystal structure of human Cd11b I domain in C121 space group | | 分子名称: | 1,2-ETHANEDIOL, Integrin alpha-M, SULFATE ION | | 著者 | Koekemoer, L, Williams, E, Ni, X, Gao, Q, Coker, J, MacLean, E.M, Wright, N.D, Marsden, B, Von Delft, F, Schwenzer, A, Midwood, K. | | 登録日 | 2023-02-01 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Crystal structure of human Cd11b I domain in C121 space group
To Be Published
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5F4N
 | | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | | 著者 | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | | 登録日 | 2015-12-03 | | 公開日 | 2016-05-25 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
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6VAU
 | | Bare actin filament from a partially cofilin-decorated sample | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | 著者 | Huehn, A.R, Bibeau, J.P, Schramm, A.C, Cao, W, De La Cruz, E.M, Sindelar, C.V. | | 登録日 | 2019-12-17 | | 公開日 | 2020-01-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Structures of cofilin-induced structural changes reveal local and asymmetric perturbations of actin filaments.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5ETI
 | | Structure of dead kinase MAPK14 | | 分子名称: | Mitogen-activated protein kinase 14 | | 著者 | Pellegrini, E, Bowler, M.W. | | 登録日 | 2015-11-17 | | 公開日 | 2016-01-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Architecture of the MKK6-p38 alpha complex defines the basis of MAPK specificity and activation.
Science, 381, 2023
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6VD6
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5ETF
 | | Structure of dead kinase MAPK14 with bound the KIM domain of MKK6 | | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 6, Mitogen-activated protein kinase 14 | | 著者 | Pellegrini, E, Palencia, A, Braun, L, Kapp, U, Bougdour, A, Belrhali, H, Bowler, M.W, Hakimi, M. | | 登録日 | 2015-11-17 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural Basis for the Subversion of MAP Kinase Signaling by an Intrinsically Disordered Parasite Secreted Agonist.
Structure, 25, 2017
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5ETC
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6SPW
 | | Structure of protein kinase CK2 catalytic subunit with the CK2beta-competitive bisubstrate inhibitor ARC3140 | | 分子名称: | 8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid, ARC3140, Casein kinase II subunit alpha, ... | | 著者 | Niefind, K, Schnitzler, A. | | 登録日 | 2019-09-03 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.599 Å) | | 主引用文献 | Unexpected CK2 beta-antagonistic functionality of bisubstrate inhibitors targeting protein kinase CK2.
Bioorg.Chem., 96, 2020
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6SPY
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 6-(morpholin-4-yl)pyridine-3-carboxamide | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-morpholin-4-ylpyridine-3-carboxamide, DIMETHYL SULFOXIDE, ... | | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2019-09-03 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6SQQ
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6SR4
 | | X-ray pump X-ray probe on lysozyme.Gd nanocrystals: 112 fs time delay | | 分子名称: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | | 著者 | Kloos, M, Gorel, A, Nass, K. | | 登録日 | 2019-09-04 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural dynamics in proteins induced by and probed with X-ray free-electron laser pulses.
Nat Commun, 11, 2020
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5DWR
 | | Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies | | 分子名称: | N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | | 著者 | Bellamacina, C, Bussiere, D, Burger, M. | | 登録日 | 2015-09-22 | | 公開日 | 2015-11-11 | | 最終更新日 | 2015-11-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1, 2, and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies.
J.Med.Chem., 58, 2015
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5E5K
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | | 著者 | Kovalevsky, A.Y, Das, A. | | 登録日 | 2015-10-08 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-03-06 | | 実験手法 | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | | 主引用文献 | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5E84
 | | ATP-bound state of BiP | | 分子名称: | 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Liu, Q, Yang, J, Nune, M, Zong, Y, Zhou, L. | | 登録日 | 2015-10-13 | | 公開日 | 2016-01-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | | 主引用文献 | Close and Allosteric Opening of the Polypeptide-Binding Site in a Human Hsp70 Chaperone BiP.
Structure, 23, 2015
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