4IN4
 
 | | Crystal structure of cpd 15 bound to Keap1 Kelch domain | | Descriptor: | 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 | | Authors: | Silvian, L, Marcotte, D. | | Deposit date: | 2013-01-03 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism.
Bioorg.Med.Chem., 21, 2013
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6IHG
 | | N terminal domain of Mycobacterium avium complex Lon protease | | Descriptor: | Lon protease | | Authors: | Chen, X.Y, Zhang, S.J, Bi, F.K, Guo, C.Y, Yao, H.W, Lin, D.H. | | Deposit date: | 2018-09-29 | | Release date: | 2019-08-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.397 Å) | | Cite: | Crystal structure of the N domain of Lon protease from Mycobacterium avium complex.
Protein Sci., 28, 2019
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5UR6
 | | PYR1 bound to the rationally designed agonist cyanabactin | | Descriptor: | Abscisic acid receptor PYR1, N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide, SULFATE ION | | Authors: | Peterson, F.C, Vaidya, A, Jensen, D.R, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2017-02-09 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | A Rationally Designed Agonist Defines Subfamily IIIA Abscisic Acid Receptors As Critical Targets for Manipulating Transpiration.
ACS Chem. Biol., 12, 2017
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8PST
 | | ERK2 covelently bound to RU60 cyclohexenone based inhibitor | | Descriptor: | 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 | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PSR
 | | ERK2 covalently bound to SynthRevD-12-opt artificial peptide | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Gogl, G, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PSY
 | | ERK2 covelently bound to RU68 cyclohexenone based inhibitor | | Descriptor: | 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 | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PT0
 | | ERK2 covelently bound to RU75 cyclohexenone based inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PSW
 | | ERK2 covalently bound to RU67 cyclohexenone based inhibitor | | Descriptor: | 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 | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PT1
 | | ERK2 covelently bound to RU76 cyclohexenone based inhibitor | | Descriptor: | 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 | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PT5
 | | ERK2 covelently bound to RU187 cyclohexenone based inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PT3
 | | ERK2 covelently bound to RU77 cyclohexenone based inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PT9
 | | JNK1 covalently bound to BD838 cyclohexenone based inhibitor | | Descriptor: | 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 | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
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8PT8
 | | JNK1 covalently bound to RU135 cyclohexenone based inhibitor | | Descriptor: | 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 | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
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8PTA
 | | JNK1 covalently bound to BD837 cyclohexenone based inhibitor | | Descriptor: | 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 | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
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8RUS
 | | Hen egg-white lysozyme (HEWL) structure from EuXFEL FXE, multi-hit Droplet-on-Demand (DoD) injection, 9.3 keV photon energy, space group P432121 | | Descriptor: | ACETATE ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Perrett, S, van Thor, J.J. | | Deposit date: | 2024-01-31 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Kilohertz droplet-on-demand serial femtosecond crystallography at the European XFEL station FXE.
Struct Dyn., 11, 2024
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3ZMF
 | | Salmonella enterica SadA 303-358 fused to GCN4 adaptors (SadAK2) | | Descriptor: | GENERAL CONTROL PROTEIN GCN4, PUTATIVE INNER MEMBRANE PROTEIN | | Authors: | Hartmann, M.D, Hernandez Alvarez, B, Albrecht, R, Lupas, A.N. | | Deposit date: | 2013-02-08 | | Release date: | 2013-02-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A New Expression System for Protein Crystallization Using Trimeric Coiled-Coil Adaptors.
Protein Eng.Des.Sel., 21, 2008
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5FOB
 | | Crystal Structure of Human Complement C3b in complex with Smallpox Inhibitor of Complement (SPICE) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COMPLEMENT C3 BETA CHAIN, ... | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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5FO8
 | | Crystal Structure of Human Complement C3b in Complex with MCP (CCP1-4) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3, ... | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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5FO7
 | | Crystal Structure of Human Complement C3b at 2.8 Angstrom resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA' CHAIN | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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5FO9
 | | Crystal Structure of Human Complement C3b in Complex with CR1 (CCP15- 17) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA' CHAIN, ... | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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5FOA
 | | Crystal Structure of Human Complement C3b in complex with DAF (CCP2-4) | | Descriptor: | COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA CHAIN, DECAY ACCELERATING FACTOR, ... | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (4.188 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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6DBK
 | | Tyk2 with compound 8 | | Descriptor: | 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 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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
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6DBM
 | | Tyk2 with compound 23 | | Descriptor: | 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 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.368 Å) | | Cite: | 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
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6DBN
 | | Jak1 with compound 23 | | Descriptor: | 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 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-03 | | Release date: | 2018-08-29 | | Last modified: | 2018-11-07 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | 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
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6Y2E
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