3KDT
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4IVB
| JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE | Descriptor: | Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVC
| JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | Descriptor: | (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVD
| JAK1 kinase (JH1 domain) in complex with compound 34 | Descriptor: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVA
| JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE | Descriptor: | Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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6NZH
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6NZF
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6NZE
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4HGE
| JAK2 kinase (JH1 domain) in complex with compound 8 | Descriptor: | N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-10-08 | Release date: | 2012-10-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors. J.Med.Chem., 55, 2012
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7MZR
| Crystal structure of the UcaD lectin-binding domain in complex with glucose | Descriptor: | CHLORIDE ION, Fimbrial adhesin UcaD, beta-D-glucopyranose | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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7MZP
| Crystal structure of the UclD lectin-binding domain | Descriptor: | F17-like fimbril adhesin subunit UclD, IODIDE ION | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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7MZQ
| Crystal structure of the UcaD lectin-binding domain in complex with fucose | Descriptor: | CHLORIDE ION, Fimbrial adhesin UcaD, beta-L-fucopyranose | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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7MZO
| Crystal structure of the UcaD lectin-binding domain | Descriptor: | CHLORIDE ION, Fimbrial adhesin UcaD | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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7MZS
| Crystal structure of the UcaD lectin-binding domain in complex with galactose | Descriptor: | CHLORIDE ION, Fimbrial adhesin UcaD, alpha-D-galactopyranose | Authors: | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | Deposit date: | 2021-05-24 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli. Plos Pathog., 18, 2022
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6WQH
| Molecular basis for the ATPase-powered substrate translocation by the Lon AAA+ protease | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Ig2 substrate, Lon protease, ... | Authors: | Zhang, K, Li, S, Hsiehb, K, Sub, S, Pintilie, G, Chiu, W, Chang, C. | Deposit date: | 2020-04-28 | Release date: | 2021-06-09 | Last modified: | 2021-11-17 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Molecular basis for ATPase-powered substrate translocation by the Lon AAA+ protease. J.Biol.Chem., 297, 2021
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1BVE
| HIV-1 PROTEASE-DMP323 COMPLEX IN SOLUTION, NMR, 28 STRUCTURES | Descriptor: | HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE | Authors: | Yamazaki, T, Hinck, A.P, Wang, Y.-X, Nicholson, L.K, Torchia, D.A, Wingfield, P, Stahl, S.J, Kaufman, J.D, Chang, C, Domaille, P.J, Lam, P.Y.S. | Deposit date: | 1996-01-16 | Release date: | 1996-08-17 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Three-dimensional solution structure of the HIV-1 protease complexed with DMP323, a novel cyclic urea-type inhibitor, determined by nuclear magnetic resonance spectroscopy. Protein Sci., 5, 1996
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1BVG
| HIV-1 PROTEASE-DMP323 COMPLEX IN SOLUTION, NMR MINIMIZED AVERAGE STRUCTURE | Descriptor: | HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE | Authors: | Yamazaki, T, Hinck, A.P, Wang, Y.-X, Nicholson, L.K, Torchia, D.A, Wingfield, P, Stahl, S.J, Kaufman, J.D, Chang, C, Domaille, P.J, Lam, P.Y.S. | Deposit date: | 1996-01-16 | Release date: | 1996-08-17 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Three-dimensional solution structure of the HIV-1 protease complexed with DMP323, a novel cyclic urea-type inhibitor, determined by nuclear magnetic resonance spectroscopy. Protein Sci., 5, 1996
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3V3E
| Crystal Structure of the Human Nur77 Ligand-binding Domain | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | Authors: | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | Deposit date: | 2011-12-13 | Release date: | 2012-09-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK Nat.Chem.Biol., 8, 2012
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3V3Q
| Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with Ethyl 2-[2,3,4 trimethoxy-6(1-octanoyl)phenyl]acetate | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1, SODIUM ION, ... | Authors: | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | Deposit date: | 2011-12-14 | Release date: | 2012-09-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK Nat.Chem.Biol., 8, 2012
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5TKB
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WITH A TETRAFLUORANLINE COMPOUND | Descriptor: | ETHANOL, MAGNESIUM ION, N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide, ... | Authors: | Sack, J.S. | Deposit date: | 2016-10-06 | Release date: | 2016-12-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling. Medchemcomm, 8, 2017
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5TKD
| CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE | Descriptor: | 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2016-10-06 | Release date: | 2016-12-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling. Medchemcomm, 8, 2017
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1BLI
| BACILLUS LICHENIFORMIS ALPHA-AMYLASE | Descriptor: | ALPHA-AMYLASE, CALCIUM ION, SODIUM ION | Authors: | Machius, M, Declerck, N, Huber, R, Wiegand, G. | Deposit date: | 1998-01-07 | Release date: | 1999-03-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Activation of Bacillus licheniformis alpha-amylase through a disorder-->order transition of the substrate-binding site mediated by a calcium-sodium-calcium metal triad. Structure, 6, 1998
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2PZ9
| Crystal structure of putative transcriptional regulator SCO4942 from Streptomyces coelicolor | Descriptor: | Putative regulatory protein, SULFATE ION | Authors: | Filippova, E.V, Chruszcz, M, Xu, X, Zheng, H, Cymborowski, M, Savchenko, A, Edwards, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-05-17 | Release date: | 2007-06-19 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | In situ proteolysis for protein crystallization and structure determination. Nat.Methods, 4, 2007
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4EI4
| JAK1 kinase (JH1 domain) in complex with compound 20 | Descriptor: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2012-04-04 | Release date: | 2012-07-04 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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3BC5
| X-ray crystal structure of human ppar gamma with 2-(5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2h-1,2,3-triazol-4-yl)acetic acid | Descriptor: | (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Muckelbauer, J.K. | Deposit date: | 2007-11-12 | Release date: | 2008-11-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists. Bioorg.Med.Chem.Lett., 19, 2009
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