1R35
 
 | | MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DIMER, TETRAHYDROBIOPTERIN AND 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE | | Descriptor: | 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | | Authors: | Shieh, H.S, Stevens, A.M, Stallings, W.C. | | Deposit date: | 2003-09-30 | | Release date: | 2004-10-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 4-Fluorinated L-lysine analogs as selective i-NOS inhibitors: methodology for introducing fluorine into the lysine side chain.
Org.Biomol.Chem., 1, 2003
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3O8Y
 | | Stable-5-Lipoxygenase | | Descriptor: | Arachidonate 5-lipoxygenase, FE (II) ION | | Authors: | Newcomer, M.E, Gilbert, N.C, Bartlett, S.G, Waight, M.T, Neau, D.B, Boeglin, W.E, Brash, A.R. | | Deposit date: | 2010-08-03 | | Release date: | 2011-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.389 Å) | | Cite: | The structure of human 5-lipoxygenase.
Science, 331, 2011
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5COX
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1SD0
 | | Structure of arginine kinase C271A mutant | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ARGININE, Arginine kinase, ... | | Authors: | Gattis, J.L, Ruben, E, Fenley, M.O, Ellington, W.R, Chapman, M.S. | | Deposit date: | 2004-02-12 | | Release date: | 2004-07-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The active site cysteine of arginine kinase: structural and functional analysis of partially active mutants
Biochemistry, 43, 2004
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5FMG
 | | Structure and function based design of Plasmodium-selective proteasome inhibitors | | Descriptor: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide, BETA3 PROTEASOME SUBUNIT, PUTATIVE, ... | | Authors: | Li, H, O'Donoghue, A.J, van der Linden, W.A, Xie, S.C, Yoo, E, Foe, I.T, Tilley, L, Craik, C.S, da Fonseca, P.C.A, Bogyo, M. | | Deposit date: | 2015-11-04 | | Release date: | 2016-03-02 | | Last modified: | 2017-08-23 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure and Function Based Design of Plasmodium-Selective Proteasome Inhibitors
Nature, 530, 2016
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1UB1
 | | Solution structure of the matrix attachment region-binding domain of chicken MeCP2 | | Descriptor: | attachment region binding protein | | Authors: | Heitmann, B, Maurer, T, Weitzel, J.M, Stratling, W.H, Kalbitzer, H.R, Brunner, E, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2003-03-27 | | Release date: | 2003-08-05 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the matrix attachment region-binding domain of chicken MeCP2
EUR.J.BIOCHEM., 270, 2003
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3M10
 | | Substrate-free form of Arginine Kinase | | Descriptor: | Arginine kinase, SULFATE ION | | Authors: | Yousef, M.S, Clark, S.A, Pruett, P.K, Somasundaram, T, Ellington, W.R, Chapman, M.S. | | Deposit date: | 2010-03-03 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.727 Å) | | Cite: | Arginine kinase: joint crystallographic and NMR RDC analyses link substrate-associated motions to intrinsic flexibility.
J.Mol.Biol., 405, 2011
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3HC8
 | | Investigation of Aminopyridiopyrazinones as PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System. | | Descriptor: | 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Hughes, R.O, Stallings, W.C, Cubbage, J.W, Williams, J.M. | | Deposit date: | 2009-05-05 | | Release date: | 2009-07-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Investigation of aminopyridiopyrazinones as PDE5 inhibitors: Evaluation of modifications to the central ring system.
Bioorg.Med.Chem.Lett., 19, 2009
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1VCB
 | | THE VHL-ELONGINC-ELONGINB STRUCTURE | | Descriptor: | PROTEIN (ELONGIN B), PROTEIN (ELONGIN C), PROTEIN (VHL) | | Authors: | Stebbins, C.E, Kaelin, W.G, Pavletich, N.P. | | Deposit date: | 1999-03-13 | | Release date: | 1999-04-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of the VHL-ElonginC-ElonginB complex: implications for VHL tumor suppressor function.
Science, 284, 1999
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8S99
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S9A
 | | Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | | Descriptor: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S98
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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5HQD
 | | Acoustic injectors for drop-on-demand serial femtosecond crystallography | | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION | | Authors: | Roesser, C.G, Agarwal, R, Allaire, M, Alonso-Mori, R, Andi, B, Bachega, J.F.R, Bommer, M, Brewster, A.S, Browne, M.C, Chatterjee, R, Cho, E, Cohen, A.E, Cowan, M, Datwani, S, Davidson, V.L, Defever, J, Eaton, B, Ellson, R, Feng, Y, Ghislain, L.P, Glownia, J.M, Han, G, Hattne, J, Hellmich, J, Heroux, A, Ibrahim, M, Kern, J, Kuczewski, A, Lemke, H.T, Liu, P, Majlof, L, McClintock, W.M, Myers, S, Nelsen, S, Olechno, J, Orville, A.M, Sauter, N.K, Soares, A.S, Soltis, M.S, Song, H, Stearns, R.G, Tran, R, Tsai, Y, Uervirojnangkoorn, M, Wilmot, C.M, Yachandra, V, Yano, J, Yukl, E.T, Zhu, D, Zouni, A. | | Deposit date: | 2016-01-21 | | Release date: | 2016-02-10 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.
Structure, 24, 2016
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5F81
 | | Acoustic injectors for drop-on-demand serial femtosecond crystallography | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Roessler, C.G, Agarwal, R, Allaire, M, Alonso-Mori, R, Andi, B, Bachega, J.F.R, Bommer, M, Brewster, A.S, Browne, M.C, Chatterjee, R, Cho, E, Cohen, A.E, Cowan, M, Datwani, S, Davidson, V.L, Defever, J, Eaton, B, Ellson, R, Feng, Y, Ghislain, L.P, Glownia, J.M, Han, G, Hattne, J, Hellmich, J, Heroux, A, Ibrahim, M, Kern, J, Kuczewski, A, Lemke, H.T, Liu, P, Majlof, L, McClintock, W.M, Myers, S, Nelsen, S, Olechno, J, Orville, A.M, Sauter, N.K, Soares, A.S, Soltis, M.S, Song, H, Stearns, R.G, Tran, R, Tsai, Y, Uervirojnangkoorn, M, Wilmot, C.M, Yachandra, V, Yano, J, Yukl, E.T, Zhu, D, Zouni, A. | | Deposit date: | 2015-12-08 | | Release date: | 2016-02-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.
Structure, 24, 2016
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5HL4
 | | Acoustic injectors for drop-on-demand serial femtosecond crystallography | | Descriptor: | COBALT HEXAMMINE(III), FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Roessler, C.G, Agarwal, R, Allaire, M, Alonso-Mori, R, Andi, B, Bachega, J.F.R, Bommer, M, Brewster, A.S, Browne, M.C, Chatterjee, R, Cho, E, Cohen, A.E, Cowan, M, Datwani, S, Davidson, V.L, Defever, J, Eaton, B, Ellson, R, Feng, Y, Ghislain, L.P, Glownia, J.M, Han, G, Hattne, J, Hellmich, J, Heroux, A, Ibrahim, M, Kern, J, Kuczewski, A, Lemke, H.T, Liu, P, Majlof, L, McClintock, W.M, Myers, S, Nelsen, S, Olechno, J, Orville, A.M, Sauter, N.K, Soares, A.S, Soltis, M.S, Song, H, Stearns, R.G, Tran, R, Tsai, Y, Uervirojnangkoorn, M, Wilmot, C.M, Yachandra, V, Yano, J, Yukl, E.T, Zhu, D, Zouni, A. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.
Structure, 24, 2016
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1Z6J
 | | Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor | | Descriptor: | 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE, CALCIUM ION, Coagulation factor VII, ... | | Authors: | Schweitzer, B.A, Neumann, W.L, Rahman, H.K, Kusturin, C.L, Sample, K.R, Poda, G.I, Kurumbail, R.G, Stevens, A.M, Stegeman, R.A, Stallings, W.C. | | Deposit date: | 2005-03-22 | | Release date: | 2005-05-03 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.
Bioorg.Med.Chem.Lett., 15, 2005
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1ISB
 | | STRUCTURE-FUNCTION IN E. COLI IRON SUPEROXIDE DISMUTASE: COMPARISONS WITH THE MANGANESE ENZYME FROM T. THERMOPHILUS | | Descriptor: | FE (III) ION, IRON(III) SUPEROXIDE DISMUTASE | | Authors: | Lah, M.S, Dixon, M, Pattridge, K.A, Stallings, W.C, Fee, J.A, Ludwig, M.L. | | Deposit date: | 1994-07-12 | | Release date: | 1994-09-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-function in Escherichia coli iron superoxide dismutase: comparisons with the manganese enzyme from Thermus thermophilus.
Biochemistry, 34, 1995
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1ISA
 | | STRUCTURE-FUNCTION IN E. COLI IRON SUPEROXIDE DISMUTASE: COMPARISONS WITH THE MANGANESE ENZYME FROM T. THERMOPHILUS | | Descriptor: | FE (II) ION, IRON(II) SUPEROXIDE DISMUTASE | | Authors: | Lah, M.S, Dixon, M, Pattridge, K.A, Stallings, W.C, Fee, J.A, Ludwig, M.L. | | Deposit date: | 1994-07-12 | | Release date: | 1994-09-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-function in Escherichia coli iron superoxide dismutase: comparisons with the manganese enzyme from Thermus thermophilus.
Biochemistry, 34, 1995
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5UXT
 | | Coiled-coil Trimer with Glu:Trp:Lys Triad | | Descriptor: | GLYCEROL, coiled-coil trimer with Glu:Trp:Lys triad | | Authors: | Smith, M.S, Billings, W.M, Whitby, F.G, Miller, M.B, Price, J.L. | | Deposit date: | 2017-02-23 | | Release date: | 2017-08-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.197 Å) | | Cite: | Enhancing a long-range salt bridge with intermediate aromatic and nonpolar amino acids.
Org. Biomol. Chem., 15, 2017
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7UYU
 | | Crystal structure of TYK2 kinase domain in complex with compound 30 | | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYR
 | | Crystal structure of TYK2 kinase domain in complex with compound 12 | | Descriptor: | 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYT
 | | Crystal structure of TYK2 kinase domain in complex with compound 25 | | Descriptor: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYW
 | | Crystal structure of JAK2 kinase domain in complex with compound 30 | | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Tyrosine-protein kinase JAK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYV
 | | Crystal structure of JAK3 kinase domain in complex with compound 25 | | Descriptor: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, CHLORIDE ION, Tyrosine-protein kinase JAK3 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYS
 | | Crystal structure of TYK2 kinase domain in complex with compound 16 | | Descriptor: | 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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