1N90
 
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2A5U
 | | Crystal Structure of human PI3Kgamma complexed with AS605240 | | 分子名称: | (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit, gamma isoform | | 著者 | Camps, M, Ruckle, T, Ji, H, Ardissone, V, Rintelen, F, Shaw, J, Ferrandi, C, Chabert, C, Gillieron, C, Francon, B, Martin, T, Gretener, D, Perrin, D, Leroy, D, Vitte, P.-A, Hirsch, E, Wymann, M.P, Cirillo, R, Schwarz, M.K, Rommel, C. | | 登録日 | 2005-07-01 | | 公開日 | 2005-09-20 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Blockade of PI3Kgamma suppresses joint inflammation and damage in mouse models of rheumatoid arthritis
NAT.MED. (N.Y.), 11, 2005
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6W2C
 | | Anomalous iodine signal reveals the position of I-paroxetine complexed with the serotonin transporter at the central site | | 分子名称: | 8B6 heavy chain antibody fragment, 8B6 light chain antibody fragment, I-paroxetine, ... | | 著者 | Coleman, J.A, Navratna, V, Yang, D. | | 登録日 | 2020-03-05 | | 公開日 | 2020-03-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (6.3 Å) | | 主引用文献 | Chemical and structural investigation of the paroxetine-human serotonin transporter complex.
Elife, 9, 2020
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6K4C
 | | Ancestral luciferase AncLamp in complex with DLSA | | 分子名称: | 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE, Ancestral luciferase AncLamp, MAGNESIUM ION | | 著者 | Oba, Y, Konishi, K, Yano, D, Kato, D, Shirai, T. | | 登録日 | 2019-05-23 | | 公開日 | 2020-05-27 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Resurrecting the ancient glow of the fireflies.
Sci Adv, 6, 2020
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9FYP
 | | Cryo EM structure of the type 3B polymorph of alpha-synuclein at low pH. | | 分子名称: | Alpha-synuclein, CHLORIDE ION | | 著者 | Frey, L, Qureshi, B.M, Kwiatkowski, W, Rhyner, D, Greenwald, J, Riek, R. | | 登録日 | 2024-07-03 | | 公開日 | 2024-07-17 | | 最終更新日 | 2024-09-11 | | 実験手法 | ELECTRON MICROSCOPY (2.23 Å) | | 主引用文献 | On the pH-dependence of alpha-synuclein amyloid polymorphism and the role of secondary nucleation in seed-based amyloid propagation.
Elife, 12, 2024
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8EG6
 | | huCaspase-6 in complex with inhibitor 2a | | 分子名称: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | 登録日 | 2022-09-11 | | 公開日 | 2023-05-10 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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8EG5
 | | huCaspase-6 in complex with inhibitor 3a | | 分子名称: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | | 著者 | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | 登録日 | 2022-09-11 | | 公開日 | 2023-05-10 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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5E7C
 | | Macromolecular diffractive imaging using imperfect crystals - Bragg data | | 分子名称: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | 著者 | Ayyer, K, Yefanov, O, Oberthuer, D, Roy-Chowdhury, S, Galli, L, Mariani, V, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Schaffner, A, Doerner, K, James, D, Kupitz, C, Metz, M, Nelson, G, Xavier, P.L, Beyerlein, K.R, Schmidt, M, Sarrou, I, Spence, J.C.H, Weierstall, U, White, T.A, Yang, J.-H, Zhao, Y, Liang, M, Aquila, A, Hunter, M.S, Robinson, J.S, Koglin, J.E, Boutet, S, Fromme, P, Barty, A, Chapman, H.N. | | 登録日 | 2015-10-12 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (4.5 Å) | | 主引用文献 | Macromolecular diffractive imaging using imperfect crystals.
Nature, 530, 2016
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2VJ9
 | | Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide | | 分子名称: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | | 著者 | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | | 登録日 | 2007-12-07 | | 公開日 | 2008-01-29 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
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2VIZ
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide | | 分子名称: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide | | 著者 | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | | 登録日 | 2007-12-06 | | 公開日 | 2008-01-29 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
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7ZNY
 | | Cryo-EM structure of the canine distemper virus tetrameric attachment glycoprotein | | 分子名称: | Hemagglutinin glycoprotein | | 著者 | Kalbermatter, D, Jeckelmann, J.-M, Wyss, M, Plattet, P, Fotiadis, D. | | 登録日 | 2022-04-23 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (3.26 Å) | | 主引用文献 | Structure and supramolecular organization of the canine distemper virus attachment glycoprotein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6GJ7
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | | 分子名称: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | | 登録日 | 2018-05-16 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
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7BJ1
 | | Crystal structure of SMYD3 with diperodon S enantiomer bound to allosteric site | | 分子名称: | ACETATE ION, Diperodon (S-enantiomer), GLYCEROL, ... | | 著者 | Talibov, V.O, Cederfelt, D, Dobritzsch, D, Danielson, U.H. | | 登録日 | 2021-01-13 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase
Chembiochem, 22, 2021
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6YCZ
 | | Plasmodium falciparum Myosin A delta-Nter, Post-Rigor state | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Moussaoui, D, Robblee, J.P, Auguin, D, Krementsova, E.B, Robert-Paganin, J, Trybus, K.M, Houdusse, A. | | 登録日 | 2020-03-19 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.27 Å) | | 主引用文献 | Full-length Plasmodium falciparum myosin A and essential light chain PfELC structures provide new anti-malarial targets.
Elife, 9, 2020
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4XDS
 | | Deoxyguanosinetriphosphate Triphosphohydrolase from Escherichia coli with Nickel | | 分子名称: | Deoxyguanosinetriphosphate triphosphohydrolase, NICKEL (II) ION, SULFATE ION | | 著者 | Singh, D, Gawel, D, Itsko, M, Krahn, J.M, London, R.E, Schaaper, R.M. | | 登録日 | 2014-12-19 | | 公開日 | 2015-02-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3.354 Å) | | 主引用文献 | Structure of Escherichia coli dGTP Triphosphohydrolase: A HEXAMERIC ENZYME WITH DNA EFFECTOR MOLECULES.
J.Biol.Chem., 290, 2015
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6QXU
 | | Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one | | 分子名称: | 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, BETA-MERCAPTOETHANOL, Poly [ADP-ribose] polymerase tankyrase-1, ... | | 著者 | Musil, D, Lehmann, D, Buchstaller, H.-P. | | 登録日 | 2019-03-08 | | 公開日 | 2019-08-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
J.Med.Chem., 62, 2019
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5XC6
 | | Dengue Virus 4 NS3 Helicase in complex with SSRNA SLA12 | | 分子名称: | NS3 Helicase, PHOSPHATE ION, RNA (5'-R(*AP*GP*UP*UP*GP*UP*UP*AP*GP*UP*CP*U)-3') | | 著者 | Swarbrick, C.M.D, Basavannacharya, C, Chan, K.W.K, Chan, S.A, Singh, D, Wei, N, Phoo, W.W, Luo, D, Lescar, J, Vasudevan, S.G. | | 登録日 | 2017-03-22 | | 公開日 | 2017-11-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | NS3 helicase from dengue virus specifically recognizes viral RNA sequence to ensure optimal replication
Nucleic Acids Res., 45, 2017
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6X4O
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) | | 分子名称: | (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | 登録日 | 2020-05-22 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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8P2W
 | | Structure of human SIT1 (focussed map / refinement) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Sodium- and chloride-dependent transporter XTRP3 | | 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 (3.76 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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6AR9
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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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8P2X
 | | Structure of human SIT1:ACE2 complex (open 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 (3.59 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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6X1Z
 | | Mre11 dimer in complex with small molecule modulator PFMJ | | 分子名称: | (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | | 著者 | Arvai, A.S, Moiani, D, Tainer, J.A. | | 登録日 | 2020-05-19 | | 公開日 | 2020-06-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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6APT
 | | Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) | | 分子名称: | DI(HYDROXYETHYL)ETHER, Hypoxanthine-guanine phosphoribosyltransferase, {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) | | 著者 | Teran, D, Guddat, L.W. | | 登録日 | 2017-08-17 | | 公開日 | 2018-03-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.795 Å) | | 主引用文献 | Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
PLoS Negl Trop Dis, 12, 2018
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6APS
 | | Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with [(2-((Guanine-9H-yl)methyl)propane-1,3 diyl)bis(oxy)]bis(methylene))diphosphonic acid | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Hypoxanthine-guanine phosphoribosyltransferase, ... | | 著者 | Teran, D, Guddat, L.W. | | 登録日 | 2017-08-17 | | 公開日 | 2018-03-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.762 Å) | | 主引用文献 | Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
PLoS Negl Trop Dis, 12, 2018
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