4YAN
 
 | | Crystal structure of LigE in complex with glutathione (GSH) from Sphingobium sp. strain SYK-6 | | 分子名称: | Beta-etherase, GLUTATHIONE | | 著者 | Pereira, J.H, McAndrew, R.P, Heins, R.A, Sale, K.L, Simmons, B.A, Adams, P.D. | | 登録日 | 2015-02-17 | | 公開日 | 2015-12-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.593 Å) | | 主引用文献 | Structural Basis of Stereospecificity in the Bacterial Enzymatic Cleavage of beta-Aryl Ether Bonds in Lignin.
J.Biol.Chem., 291, 2016
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7MJR
 | | Vip4Da2 toxin structure | | 分子名称: | CALCIUM ION, SULFATE ION, Vip4Da1 protein | | 著者 | Rydel, T.J, Duda, D, Zheng, M, Henry, A. | | 登録日 | 2021-04-20 | | 公開日 | 2021-05-05 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (3.22 Å) | | 主引用文献 | Structural and functional insights into the first Bacillus thuringiensis vegetative insecticidal protein of the Vpb4 fold, active against western corn rootworm.
Plos One, 16, 2021
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6QUI
 | | GHK tagged GFP variant at 17Kev | | 分子名称: | COPPER (II) ION, GLYCEROL, Green fluorescent protein, ... | | 著者 | Huyton, T, Gorlich, D. | | 登録日 | 2019-02-27 | | 公開日 | 2020-05-27 | | 最終更新日 | 2022-12-07 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | The copper(II)-binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 76, 2020
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6YUR
 | | Crystal structure of S. aureus FabI inhibited by SKTS1 | | 分子名称: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, Enoyl-[acyl-carrier-protein] reductase [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Weinrich, J.D, Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | | 登録日 | 2020-04-27 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.
Acs Infect Dis., 7, 2021
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6QUV
 | | Crystal Structure of KRAS-G12D in complex with GMP-PCP and compound 15R | | 分子名称: | (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | | 登録日 | 2019-02-28 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.475 Å) | | 主引用文献 | KRAS Binders Hidden in Nature.
Chemistry, 25, 2019
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5K72
 | | IRAK4 in complex with Compound 21 | | 分子名称: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine | | 著者 | Ferguson, A.D. | | 登録日 | 2016-05-25 | | 公開日 | 2017-12-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
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6WXW
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5MV4
 | | ACC1 Fab fragment in complex with citrullinated CII616-639 epitope of collagen type II (ptm23) | | 分子名称: | ACC1 antibody Fab fragment, heavy chain, light chain, ... | | 著者 | Dobritzsch, D, Holmdahl, R, Ge, C. | | 登録日 | 2017-01-15 | | 公開日 | 2017-07-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Anti-citrullinated protein antibodies cause arthritis by cross-reactivity to joint cartilage.
JCI Insight, 2, 2017
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8BN8
 | | METTL3-METTL14 heterodimer bound to the SAM competitive small molecule inhibitor STM3006 | | 分子名称: | 2-[[4-(6-bromanyl-2~{H}-indazol-4-yl)-1,2,3-triazol-1-yl]methyl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine, N6-adenosine-methyltransferase catalytic subunit, N6-adenosine-methyltransferase non-catalytic subunit | | 著者 | Pilka, E.S, Thomas, B, Blackaby, W, Hardick, D, Feeney, K, Ridgill, M, Rotty, B, Rausch, O. | | 登録日 | 2022-11-13 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.213 Å) | | 主引用文献 | Inhibition of METTL3 Results in a Cell-Intrinsic Interferon Response That Enhances Antitumor Immunity.
Cancer Discov, 13, 2023
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5F8A
 | | Crystal structure of the ternary EcoRV-DNA-Lu complex with uncleaved DNA substrate. Lanthanide binding to EcoRV-DNA complex inhibits cleavage. | | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*AP*AP*GP*AP*TP*AP*TP*CP*TP*TP*T)-3'), LUTETIUM (III) ION, ... | | 著者 | Sangani, S.S, Kehr, A.D, Sinha, K, Rule, G.S, Jen-Jacobson, L. | | 登録日 | 2015-12-09 | | 公開日 | 2016-11-09 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Metal Ion Binding at the Catalytic Site Induces Widely Distributed Changes in a Sequence Specific Protein-DNA Complex.
Biochemistry, 55, 2016
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6WDW
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6S4H
 | | The crystal structure of glycogen phosphorylase in complex with 8 | | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | 著者 | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | 登録日 | 2019-06-28 | | 公開日 | 2020-02-19 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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6S52
 | | The crystal structure of glycogen phosphorylase in complex with 14 | | 分子名称: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | 著者 | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | 登録日 | 2019-06-29 | | 公開日 | 2020-02-19 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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6WEP
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis with Apo-TS site | | 分子名称: | Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Czyzyk, D.J, Ruiz, V.G, Kumar, V.P, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2020-04-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | Targeting the TS dimer interface in bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa: Virtual screening identifies novel TS allosteric inhibitor
Bioorg.Med.Chem.Lett., 30, 2020
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6WGW
 | | CYP101D1 D259E Hydroxycamphor bound | | 分子名称: | 5-EXO-HYDROXYCAMPHOR, CAMPHOR, Cytochrome P450 101D1, ... | | 著者 | Amaya, J.A, Poulos, T.L, Batabyal, D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-07-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1.
Biochemistry, 59, 2020
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8OLN
 | | DI1 Abeta fibril from tg-SwDI mouse | | 分子名称: | Amyloid-beta protein 42 | | 著者 | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | 登録日 | 2023-03-30 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
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8BBR
 | | Determination of the structure of active tyrosinase from bacterium Verrucomicrobium spinosum | | 分子名称: | COPPER (II) ION, Core tyrosinase, SULFATE ION | | 著者 | Fekry, M, Dave, K, Badgujar, D, Aurelius, O, Hamnevik, E, Dobritzsch, D, Danielson, H. | | 登録日 | 2022-10-14 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | The Crystal Structure of Tyrosinase from Verrucomicrobium spinosum Reveals It to Be an Atypical Bacterial Tyrosinase.
Biomolecules, 13, 2023
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5KBA
 | | Computational Design of Self-Assembling Cyclic Protein Homooligomers | | 分子名称: | Designed protein ANK1C2 | | 著者 | Sankaran, B, Zwart, P.H, Fallas, J.A, Pereira, J.H, Ueda, G, Baker, D. | | 登録日 | 2016-06-02 | | 公開日 | 2017-04-12 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.601 Å) | | 主引用文献 | Computational design of self-assembling cyclic protein homo-oligomers.
Nat Chem, 9, 2017
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8OLQ
 | | DI3 Abeta fibril from tg-SwDI mouse | | 分子名称: | Amyloid-beta protein 42 | | 著者 | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | 登録日 | 2023-03-30 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | ELECTRON MICROSCOPY (4 Å) | | 主引用文献 | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
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6QUX
 | | Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 15 | | 分子名称: | (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | | 登録日 | 2019-02-28 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | KRAS Binders Hidden in Nature.
Chemistry, 25, 2019
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8BO4
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1 | | 分子名称: | 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, GLYCEROL | | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, M, Lang, D, Heitmeier, S, Hillisch, A. | | 登録日 | 2022-11-14 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO3
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | | 分子名称: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | 登録日 | 2022-11-14 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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7MM1
 | | PTP1B in complex with TCS401 by Native S-SAD at Room Temperature | | 分子名称: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Greisman, J.B, Dalton, K.M, Hekstra, D.R. | | 登録日 | 2021-04-29 | | 公開日 | 2021-05-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Native SAD phasing at room temperature.
Acta Crystallogr D Struct Biol, 78, 2022
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8OL3
 | | Murine type III Abeta fibril from APP/PS1 mouse | | 分子名称: | Amyloid-beta protein 42 | | 著者 | Zielinski, M, Peralta Reyes, F.S, Gremer, L, Schemmert, S, Frieg, B, Willuweit, A, Donner, L, Elvers, M, Nilsson, L.N.G, Syvanen, S, Sehlin, D, Ingelsson, M, Willbold, D, Schroeder, G.F. | | 登録日 | 2023-03-30 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Cryo-EM of A beta fibrils from mouse models find tg-APP ArcSwe fibrils resemble those found in patients with sporadic Alzheimer's disease.
Nat.Neurosci., 26, 2023
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8BO5
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | | 分子名称: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | 登録日 | 2022-11-14 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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