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4IN4
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BU of 4in4 by Molmil
Crystal structure of cpd 15 bound to Keap1 Kelch domain
分子名称: 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide, Kelch-like ECH-associated protein 1, PHOSPHATE ION
著者Silvian, L, Marcotte, D.
登録日2013-01-03
公開日2013-05-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism.
Bioorg.Med.Chem., 21, 2013
6IHG
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BU of 6ihg by Molmil
N terminal domain of Mycobacterium avium complex Lon protease
分子名称: Lon protease
著者Chen, X.Y, Zhang, S.J, Bi, F.K, Guo, C.Y, Yao, H.W, Lin, D.H.
登録日2018-09-29
公開日2019-08-07
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.397 Å)
主引用文献Crystal structure of the N domain of Lon protease from Mycobacterium avium complex.
Protein Sci., 28, 2019
5UR6
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BU of 5ur6 by Molmil
PYR1 bound to the rationally designed agonist cyanabactin
分子名称: Abscisic acid receptor PYR1, N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide, SULFATE ION
著者Peterson, F.C, Vaidya, A, Jensen, D.R, Volkman, B.F, Cutler, S.R.
登録日2017-02-09
公開日2017-11-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.631 Å)
主引用文献A Rationally Designed Agonist Defines Subfamily IIIA Abscisic Acid Receptors As Critical Targets for Manipulating Transpiration.
ACS Chem. Biol., 12, 2017
8PST
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BU of 8pst by Molmil
ERK2 covelently bound to RU60 cyclohexenone based inhibitor
分子名称: AMP PHOSPHORAMIDATE, Mitogen-activated protein kinase 1, ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
著者Sok, P, Poti, A, Remenyi, A, Gogl, G.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
8PSR
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BU of 8psr by Molmil
ERK2 covalently bound to SynthRevD-12-opt artificial peptide
分子名称: GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Sok, P, Poti, A, Gogl, G, Remenyi, A.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
8PSY
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BU of 8psy by Molmil
ERK2 covelently bound to RU68 cyclohexenone based inhibitor
分子名称: AMP PHOSPHORAMIDATE, Mitogen-activated protein kinase 1, ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
著者Sok, P, Poti, A, Remenyi, A, Gogl, G.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
8PT0
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BU of 8pt0 by Molmil
ERK2 covelently bound to RU75 cyclohexenone based inhibitor
分子名称: GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Sok, P, Poti, A, Remenyi, A, Gogl, G.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
8PSW
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BU of 8psw by Molmil
ERK2 covalently bound to RU67 cyclohexenone based inhibitor
分子名称: AMP PHOSPHORAMIDATE, Mitogen-activated protein kinase 1, ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
著者Sok, P, Poti, A, Remenyi, A, Gogl, G.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
8PT1
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BU of 8pt1 by Molmil
ERK2 covelently bound to RU76 cyclohexenone based inhibitor
分子名称: Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
著者Sok, P, Poti, A, Remenyi, A, Gogl, G.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
8PT5
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BU of 8pt5 by Molmil
ERK2 covelently bound to RU187 cyclohexenone based inhibitor
分子名称: GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Sok, P, Poti, A, Remenyi, A.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
8PT3
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BU of 8pt3 by Molmil
ERK2 covelently bound to RU77 cyclohexenone based inhibitor
分子名称: GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Sok, P, Poti, A, Remenyi, A.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
8PT9
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BU of 8pt9 by Molmil
JNK1 covalently bound to BD838 cyclohexenone based inhibitor
分子名称: Mitogen-activated protein kinase 8, methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
著者Sok, P, Poti, A, Remenyi, A.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
8PT8
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BU of 8pt8 by Molmil
JNK1 covalently bound to RU135 cyclohexenone based inhibitor
分子名称: GLYCEROL, Mitogen-activated protein kinase 8, methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
著者Sok, P, Poti, A, Remenyi, A.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
8PTA
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BU of 8pta by Molmil
JNK1 covalently bound to BD837 cyclohexenone based inhibitor
分子名称: GLYCEROL, Mitogen-activated protein kinase 8, methyl (1R,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
著者Sok, P, Poti, A, Remenyi, A.
登録日2023-07-13
公開日2024-07-24
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
8RUS
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BU of 8rus by Molmil
Hen egg-white lysozyme (HEWL) structure from EuXFEL FXE, multi-hit Droplet-on-Demand (DoD) injection, 9.3 keV photon energy, space group P432121
分子名称: ACETATE ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Perrett, S, van Thor, J.J.
登録日2024-01-31
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Kilohertz droplet-on-demand serial femtosecond crystallography at the European XFEL station FXE.
Struct Dyn., 11, 2024
3ZMF
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BU of 3zmf by Molmil
Salmonella enterica SadA 303-358 fused to GCN4 adaptors (SadAK2)
分子名称: GENERAL CONTROL PROTEIN GCN4, PUTATIVE INNER MEMBRANE PROTEIN
著者Hartmann, M.D, Hernandez Alvarez, B, Albrecht, R, Lupas, A.N.
登録日2013-02-08
公開日2013-02-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A New Expression System for Protein Crystallization Using Trimeric Coiled-Coil Adaptors.
Protein Eng.Des.Sel., 21, 2008
5FOB
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BU of 5fob by Molmil
Crystal Structure of Human Complement C3b in complex with Smallpox Inhibitor of Complement (SPICE)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COMPLEMENT C3 BETA CHAIN, ...
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
5FO8
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BU of 5fo8 by Molmil
Crystal Structure of Human Complement C3b in Complex with MCP (CCP1-4)
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3, ...
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
5FO7
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BU of 5fo7 by Molmil
Crystal Structure of Human Complement C3b at 2.8 Angstrom resolution
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA' CHAIN
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
5FO9
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BU of 5fo9 by Molmil
Crystal Structure of Human Complement C3b in Complex with CR1 (CCP15- 17)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA' CHAIN, ...
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
5FOA
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BU of 5foa by Molmil
Crystal Structure of Human Complement C3b in complex with DAF (CCP2-4)
分子名称: COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA CHAIN, DECAY ACCELERATING FACTOR, ...
著者Forneris, F, Wu, J, Xue, X, Gros, P.
登録日2015-11-18
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (4.188 Å)
主引用文献Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
6DBK
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BU of 6dbk by Molmil
Tyk2 with compound 8
分子名称: 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2
著者Vajdos, F.F.
登録日2018-05-03
公開日2018-08-29
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBM
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BU of 6dbm by Molmil
Tyk2 with compound 23
分子名称: Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
著者Vajdos, F.F.
登録日2018-05-03
公開日2018-08-29
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (2.368 Å)
主引用文献Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBN
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BU of 6dbn by Molmil
Jak1 with compound 23
分子名称: Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
著者Vajdos, F.F.
登録日2018-05-03
公開日2018-08-29
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6Y2E
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BU of 6y2e by Molmil
Crystal structure of the free enzyme of the SARS-CoV-2 (2019-nCoV) main protease
分子名称: 3C-like proteinase
著者Zhang, L, Sun, X, Hilgenfeld, R.
登録日2020-02-15
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors.
Science, 368, 2020

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