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6XJ1
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BU of 6xj1 by Molmil
Crystal Structure of CDC15 F-BAR Domain from Schizosaccharomyces pombe
分子名称: Cell division control protein 15
著者Chandra, M, Jackson, L.P, Snider, C.E, Gould, K.L.
登録日2020-06-22
公開日2020-12-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.52 Å)
主引用文献Opposite Surfaces of the Cdc15 F-BAR Domain Create a Membrane Platform That Coordinates Cytoskeletal and Signaling Components for Cytokinesis.
Cell Rep, 33, 2020
5IG3
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BU of 5ig3 by Molmil
Crystal structure of the human CaMKII-alpha hub
分子名称: Calcium/calmodulin-dependent protein kinase type II subunit alpha
著者McSpadden, E, Cao, Y.M, Bhattacharyya, M, Gee, C.L, Barros, T, Kuriyan, J.
登録日2016-02-26
公開日2016-03-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Molecular mechanism of activation-triggered subunit exchange in Ca(2+)/calmodulin-dependent protein kinase II.
Elife, 5, 2016
6EGV
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Sacbrood virus of honeybee
分子名称: minor capsid protein MiCP, structural protein VP1, structural protein VP2, ...
著者Plevka, P, Prochazkova, M.
登録日2017-09-12
公開日2018-07-18
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (3.18 Å)
主引用文献Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5OYP
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Sacbrood virus of honeybee
分子名称: minor capsid protein MiCP, structural protein VP1, structural protein VP2, ...
著者Plevka, P, Prochazkova, M.
登録日2017-09-11
公開日2018-07-18
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (3.22 Å)
主引用文献Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6OXD
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BU of 6oxd by Molmil
Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin
分子名称: 5'-DEOXYADENOSINE, COBALAMIN, Itaconyl coenzyme A, ...
著者Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M.
登録日2019-05-13
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair.
Science, 366, 2019
6OXC
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Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin
分子名称: 5'-DEOXYADENOSINE, COBALAMIN, Methylmalonyl-CoA mutase large subunit, ...
著者Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M.
登録日2019-05-13
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair.
Science, 366, 2019
8ATL
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BU of 8atl by Molmil
Discovery of IRAK4 Inhibitor 23
分子名称: Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide
著者Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
登録日2022-08-23
公開日2023-09-06
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.464 Å)
主引用文献Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8ATN
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Discovery of IRAK4 Inhibitor 38
分子名称: Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
著者Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
登録日2022-08-23
公開日2023-09-06
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.171 Å)
主引用文献Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8ATB
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Discovery of IRAK4 Inhibitor 16
分子名称: GLYCEROL, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
著者Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
登録日2022-08-22
公開日2023-11-29
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BO4
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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
8BR6
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Discovery of IRAK4 Inhibitor 40
分子名称: ACETATE ION, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide
著者Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wengner, A.M, Guimond, N, Thaler, T, Platzek, J, Ewerspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
登録日2022-11-22
公開日2024-01-31
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.167 Å)
主引用文献Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BR5
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Discovery of IRAK4 Inhibitor 41
分子名称: Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
著者Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
登録日2022-11-22
公開日2024-01-31
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BR7
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Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839
分子名称: 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4
著者Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M.
登録日2022-11-22
公開日2024-01-31
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.119 Å)
主引用文献Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
8BO3
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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
8BO5
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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
8BO6
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2
分子名称: (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, 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 (1.25 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
8BO7
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ...
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 (1.25 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
8DSV
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BU of 8dsv by Molmil
The structure of NicA2 in complex with N-methylmyosmine
分子名称: DI(HYDROXYETHYL)ETHER, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, FAD-dependent oxidoreductase, ...
著者Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A.
登録日2022-07-22
公開日2023-07-26
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme.
Nat.Chem.Biol., 19, 2023
8DQ7
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The structure of NicA2 variant F104L/A107T/S146I/G317D/H368R/L449V/N462S from Pseudomonas putida
分子名称: Amine oxidase, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
著者Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A.
登録日2022-07-18
公開日2023-07-26
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme.
Nat.Chem.Biol., 2023
8DQ8
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BU of 8dq8 by Molmil
The structure of NicA2 variant F104L/A107T/S146I/G317D/H368R/L449V/N462S in complex with N-methylmyosmine
分子名称: (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, 1,2-ETHANEDIOL, Amine oxidase, ...
著者Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A.
登録日2022-07-18
公開日2023-07-26
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme.
Nat.Chem.Biol., 19, 2023
8PAR
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BU of 8par by Molmil
Crystal structure of human MAP4K1 with an inhibitor, BAY-405
分子名称: GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
著者Schaefer, M.
登録日2023-06-08
公開日2024-06-26
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
6EGX
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BU of 6egx by Molmil
Sacbrood virus of honeybee - expansion state I
分子名称: minor capsid protein MiCP, structural protein VP1, structural protein VP2, ...
著者Plevka, P, Prochazkova, M.
登録日2017-09-12
公開日2018-07-18
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (4.06 Å)
主引用文献Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6EIW
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BU of 6eiw by Molmil
Sacbrood virus of honeybee empty particle
分子名称: minor capsid protein MiCP, structural protein VP1, structural protein VP2, ...
著者Plevka, P, Prochazkova, M.
登録日2017-09-19
公開日2018-07-18
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (3.87 Å)
主引用文献Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6EH1
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BU of 6eh1 by Molmil
Sacbrood virus of honeybee - expansion state II
分子名称: minor capsid protein MiCP, structural protein VP1, structural protein VP2, ...
著者Plevka, P, Prochazkova, M.
登録日2017-09-12
公開日2018-07-18
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (7.25 Å)
主引用文献Virion structure and genome delivery mechanism of sacbrood honeybee virus.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6YYN
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BU of 6yyn by Molmil
Structure of Cathepsin S in complex with Compound 14
分子名称: CITRATE ANION, Cathepsin S, SULFATE ION, ...
著者Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q.
登録日2020-05-05
公開日2021-05-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020

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件を2024-08-28に公開中

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