6QIZ
 
 | | CI-2, conformation 2 | | Descriptor: | Subtilisin-chymotrypsin inhibitor-2A | | Authors: | Romero, A, Ruiz, F.M. | | Deposit date: | 2019-01-21 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Engineering protein assemblies with allosteric control via monomer fold-switching.
Nat Commun, 10, 2019
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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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5U5S
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7JY3
 | | Structure of HbA with compound 23 (PF-07059013) | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one, Hemoglobin subunit alpha, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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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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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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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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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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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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6DJC
 | | Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS645 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-(decane-1,10-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: | 2018-05-25 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 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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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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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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8V4U
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3GI3
 | | Crystal structure of a N-Phenyl-N'-Naphthylurea analog in complex with p38 MAP kinase | | Descriptor: | Mitogen-activated protein kinase 14, N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide | | Authors: | Qian, K.C. | | Deposit date: | 2009-03-05 | | Release date: | 2009-10-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and characterization of the N-phenyl-N'-naphthylurea class of p38 kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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7W22
 | | Structure of the M. tuberculosis HtrA K436A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-21 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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7W23
 | | Structure of the M. tuberculosis HtrA S363A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-21 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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7W24
 | | Structure of the M. tuberculosis HtrA N383A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-21 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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7W25
 | | Structure of the M. tuberculosis HtrA S413A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-21 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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7VZ0
 | | Structure of the M. tuberculosis HtrA S407A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-15 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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7W21
 | | Structure of the M. tuberculosis HtrA N269A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-21 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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7VYZ
 | | Structure of the M. tuberculosis HtrA S367A mutant | | Descriptor: | Probable serine protease HtrA1 | | Authors: | Gupta, A.K, Gopal, B. | | Deposit date: | 2021-11-15 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Allosteric Determinants in High Temperature Requirement A Enzymes Are Conserved and Regulate the Population of Active Conformations.
Acs Chem.Biol., 18, 2023
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