6CGH
| Solution structure of the four-helix bundle region of human J-protein Zuotin, a component of ribosome-associated complex (RAC) | Descriptor: | DnaJ homolog subfamily C member 2 | Authors: | Shrestha, O.K, Lee, W, Tonelli, M, Cornilescu, G, Markley, J.L, Ciesielski, S.J, Craig, E.A. | Deposit date: | 2018-02-20 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70. Plos One, 14, 2019
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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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6DNE
| Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660 | Descriptor: | Bromodomain-containing protein 4, N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | Authors: | Ren, C, Zhou, M.M. | Deposit date: | 2018-06-06 | Release date: | 2018-07-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.958 Å) | Cite: | Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6VNS
| Crystal structure of TYK2 kinase with compound 13 | Descriptor: | (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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6VNY
| Crystal structure of TYK2 kinase with compound 10 | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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6VNX
| Crystal structure of TYK2 kinase with compound 19 | Descriptor: | (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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3O0J
| PDE4B In complex with ligand an2898 | Descriptor: | 1,2-ETHANEDIOL, 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile, MAGNESIUM ION, ... | Authors: | Alley, M.R.K, Zhou, Y. | Deposit date: | 2010-07-19 | Release date: | 2011-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Boron-based phosphodiesterase inhibitors show novel binding of boron to PDE4 bimetal center. Febs Lett., 586, 2012
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6W8L
| Crystal structure of JAK1 kinase with compound 10 | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK1 | Authors: | Vajdos, F.F. | Deposit date: | 2020-03-20 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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6VNV
| Crystal structure of TYK2 kinase with compound 14 | Descriptor: | (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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4EWH
| Co-crystal structure of ACK1 with inhibitor | Descriptor: | 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Activated CDC42 kinase 1 | Authors: | Liu, J, Walker, N, Wang, Z. | Deposit date: | 2012-04-27 | Release date: | 2012-09-19 | Last modified: | 2012-10-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4N7W
| Crystal Structure of the sodium bile acid symporter from Yersinia frederiksenii | Descriptor: | CITRIC ACID, Transporter, sodium/bile acid symporter family, ... | Authors: | Zhou, X, Levin, E.J, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | Deposit date: | 2013-10-16 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Structural basis of the alternating-access mechanism in a bile acid transporter. Nature, 505, 2013
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3OTQ
| Soluble Epoxide Hydrolase in complex with pyrazole antagonist | Descriptor: | Epoxide hydrolase 2, N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide | Authors: | Farrow, N.A. | Deposit date: | 2010-09-13 | Release date: | 2010-10-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Substituted pyrazoles as novel sEH antagonist: investigation of key binding interactions within the catalytic domain. Bioorg.Med.Chem.Lett., 20, 2010
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3ZQY
| CYTOCHROME C PRIME FROM ALCALIGENES XYLOSOXIDANS: CARBON MONOOXIDE BOUND L16A VARIANT AT 1.03 A RESOLUTION- NON-RESTRAINT REFINEMENT | Descriptor: | CARBON MONOXIDE, CYTOCHROME C', HEME C | Authors: | Antonyuk, S.V, Rustage, N, Eady, R.R, Hasnain, S.S. | Deposit date: | 2011-06-12 | Release date: | 2011-10-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas- Binding Haemproteins. Proc.Natl.Acad.Sci.USA, 108, 2011
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3ZTM
| Cytochrome c prime from alcaligenes xylosoxidans: as isolated L16G variant at 0.9 A resolution: unrestraint refinement | Descriptor: | CARBON MONOXIDE, CYTOCHROME C', HEME C | Authors: | Antonyuk, S.V, Rustage, N, Eady, R.R, Hasnain, S.S. | Deposit date: | 2011-07-11 | Release date: | 2011-10-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas- Binding Haemproteins. Proc.Natl.Acad.Sci.USA, 108, 2011
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3ZWI
| RECOMBINANT NATIVE CYTOCHROME C PRIME FROM ALCALIGENES XYLOSOXIDANS: CARBON MONOOXIDE BOUND AT 1.25 A:UNRESTRAINT REFINEMENT | Descriptor: | ASCORBIC ACID, CARBON MONOXIDE, CYTOCHROME C', ... | Authors: | Antonyuk, S, Rustage, N, Eady, R.R, Hasnain, S.S. | Deposit date: | 2011-07-31 | Release date: | 2012-08-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas-Binding Haemproteins. Proc.Natl.Acad.Sci.USA, 108, 2011
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3ZQV
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4A7Q
| Structure of human I113T SOD1 mutant complexed with 4-(4-methyl-1,4- diazepan-1-yl)quinazoline in the p21 space group. | Descriptor: | 4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE, COPPER (II) ION, SULFATE ION, ... | Authors: | Wright, G.S.A, Kershaw, N.M, Antonyuk, S.V, Strange, R.W, ONeil, P.M, Hasnain, S.S. | Deposit date: | 2011-11-14 | Release date: | 2012-10-24 | Last modified: | 2013-08-28 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | X-Ray Crystallography and Computational Docking for the Detection and Development of Protein-Ligand Interactions. Curr.Med.Chem., 20, 2013
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3ZTZ
| Cytochrome c prime from alcaligenes xylosoxidans: carbon monooxide bound L16G variant at 1.05 A resolution: unrestraint refinement | Descriptor: | CARBON MONOXIDE, CYTOCHROME C', HEME C | Authors: | Antonyuk, S.V, Rustage, N, Eady, R.R, Hasnain, S.S. | Deposit date: | 2011-07-12 | Release date: | 2011-10-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas- Binding Haemproteins. Proc.Natl.Acad.Sci.USA, 108, 2011
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2Q1J
| The discovery of glycine and related amino acid-based factor xa inhibitors | Descriptor: | 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide, Activated factor Xa heavy chain (EC 3.4.21.6), CALCIUM ION, ... | Authors: | Kohrt, J.T, Filipski, K.J, Cody, W.L, Bigge, C.F, Zhang, E, Finzel, B.C. | Deposit date: | 2007-05-24 | Release date: | 2007-08-14 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors BIOORG.MED.CHEM., 14, 2006
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2YLI
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2YL1
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2YL3
| CYTOCHROME C PRIME FROM ALCALIGENES XYLOSOXIDANS: CARBON MONOOXIDE BOUND L16G VARIANT AT 1.04 A RESOLUTION - RESTRAINT REFINED | Descriptor: | CARBON MONOXIDE, CYTOCHROME C', HEME C, ... | Authors: | Antonyuk, S.V, Rustage, N, Eady, R.R, Hasnain, S.S. | Deposit date: | 2011-05-31 | Release date: | 2011-10-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas- Binding Haemproteins. Proc.Natl.Acad.Sci.USA, 108, 2011
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2YLD
| RECOMBINANT NATIVE CYTOCHROME C PRIME FROM ALCALIGENES XYLOSOXIDANS: CARBON MONOOXIDE BOUND AT 1.25 A | Descriptor: | ASCORBIC ACID, CARBON MONOXIDE, CYTOCHROME C', ... | Authors: | Antonyuk, S.V, Rustage, N, Eady, R.R, Hasnain, S.S. | Deposit date: | 2011-06-02 | Release date: | 2011-10-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas- Binding Haemproteins. Proc.Natl.Acad.Sci.USA, 108, 2011
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