5M1T
 
 | | PaMucR Phosphodiesterase, c-di-GMP complex | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), MAGNESIUM ION, MucR Phosphodiesterase | | Authors: | Hutchin, A, Tews, I, Walsh, M.A. | | Deposit date: | 2016-10-10 | | Release date: | 2017-03-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
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5BYM
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5BZU
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5BZ1
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5BZ5
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5BZV
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5OMG
 | | p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12 | | Descriptor: | 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-07-31 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors.
Biochem.Biophys.Res.Commun., 511, 2019
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5OMH
 | | p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 | | Descriptor: | 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-07-31 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors.
Biochem.Biophys.Res.Commun., 511, 2019
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7ZBP
 | | Unspecific peroxygenase from Marasmius rotula | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Santillana, E, Romero, A. | | Deposit date: | 2022-03-24 | | Release date: | 2022-05-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural Characterization of Two Short Unspecific Peroxygenases: Two Different Dimeric Arrangements.
Antioxidants, 11, 2022
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7ZCL
 | | Unspecific peroxygenase from Collariella virescens | | Descriptor: | Collariella virescens UPO, HEME C, MAGNESIUM ION | | Authors: | Santillana, E, Romero, A. | | Deposit date: | 2022-03-28 | | Release date: | 2022-05-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Characterization of Two Short Unspecific Peroxygenases: Two Different Dimeric Arrangements.
Antioxidants, 11, 2022
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2NUM
 | | Soluble domain of Rieske Iron-Sulfur Protein | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, Ubiquinol-cytochrome c reductase iron-sulfur subunit | | Authors: | Kolling, D, Brunzelle, J, Lhee, S, Crofts, A.R, Nair, S.K. | | Deposit date: | 2006-11-09 | | Release date: | 2007-02-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters.
Structure, 15, 2007
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2NVG
 | | Soluble domain of Rieske Iron Sulfur protein. | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, Ubiquinol-cytochrome c reductase iron-sulfur subunit | | Authors: | Kolling, D, Brunzelle, J, Lhee, S, Crofts, A.R, Nair, S.K. | | Deposit date: | 2006-11-12 | | Release date: | 2007-02-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters.
Structure, 15, 2007
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2NUK
 | | Soluble Domain of the Rieske Iron-Sulfur Protein from Rhodobacter sphaeroides | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, Ubiquinol-cytochrome c reductase iron-sulfur subunit | | Authors: | Kolling, D, Brunzelle, J, Lhee, S, Crofts, A.R, Nair, S.K. | | Deposit date: | 2006-11-09 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters.
Structure, 15, 2007
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2NVF
 | | Soluble domain of Rieske Iron-Sulfur protein. | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, Ubiquinol-cytochrome c reductase iron-sulfur subunit | | Authors: | Kolling, D, Brunzelle, J, Lhee, S, Crofts, A.R, Nair, S.K. | | Deposit date: | 2006-11-12 | | Release date: | 2007-02-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters.
Structure, 15, 2007
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2NWF
 | | Soluble domain of Rieske Iron Sulfur Protein | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, Ubiquinol-cytochrome c reductase iron-sulfur subunit | | Authors: | Kolling, D, Brunzelle, J.S, Lhee, S, Crofts, A.R, Nair, S.K. | | Deposit date: | 2006-11-14 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters.
Structure, 15, 2007
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4EVN
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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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7X7S
 | | Solution structure of human adenylate kinase 1 (hAK1) | | Descriptor: | Adenylate kinase isoenzyme 1 | | Authors: | Zhang, H. | | Deposit date: | 2022-03-10 | | Release date: | 2022-05-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | ADP-Induced Conformational Transition of Human Adenylate Kinase 1 Is Triggered by Suppressing Internal Motion of alpha 3 alpha 4 and alpha 7 alpha 8 Fragments on the ps-ns Timescale.
Biomolecules, 12, 2022
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6NAO
 | | Discovery of a high affinity inhibitor of cGAS | | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION | | Authors: | Hall, J. | | Deposit date: | 2018-12-06 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
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3GLM
 | | Glutaconyl-coA decarboxylase A subunit from Clostridium symbiosum co-crystallized with crotonyl-coA | | Descriptor: | CHLORIDE ION, CROTONYL COENZYME A, Glutaconyl-CoA decarboxylase subunit A | | Authors: | Kress, D, Brugel, D, Buckel, W, Essen, L.-O. | | Deposit date: | 2009-03-12 | | Release date: | 2009-07-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | An asymmetric model for Na+-translocating glutaconyl-CoA decarboxylases
J.Biol.Chem., 284, 2009
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3UI7
 | | Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia | | Descriptor: | 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yang, S, Smotryski, J, Mcelroy, W, Ho, G, Tulshian, D, Greenlee, W.J, Hodgson, R, Xiao, L, Hruza, A. | | Deposit date: | 2011-11-04 | | Release date: | 2011-12-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery of orally active pyrazoloquinolines as potent PDE10 inhibitors for the management of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
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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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