4L8M
 
 | | Human p38 MAP kinase in complex with a Dibenzoxepinone | | Descriptor: | Mitogen-activated protein kinase 14, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide, octyl beta-D-glucopyranoside | | Authors: | Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D. | | Deposit date: | 2013-06-17 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Metabolically Stable Dibenzo[b,e]oxepin-11(6H)-ones as Highly Selective p38 MAP Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood.
J.Med.Chem., 56, 2013
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7A51
 | | Structure of DYRK1A in complex with compound 5 | | Descriptor: | 4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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2O4S
 | | Crystal Structure of HIV-1 Protease (Q7K) in Complex with Lopinavir | | Descriptor: | CHLORIDE ION, GLYCEROL, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | | Authors: | Armstrong, A.A, Muzammil, S, Jakalian, A, Bonneau, P.R, Schmelmer, V, Freire, E, Amzel, L.M. | | Deposit date: | 2006-12-04 | | Release date: | 2006-12-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
J.Virol., 81, 2007
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7A5L
 | | tructure of DYRK1A in complex with compound 24 | | Descriptor: | 4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-21 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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2O4N
 | | Crystal Structure of HIV-1 Protease (TRM Mutant) in Complex with Tipranavir | | Descriptor: | GLYCEROL, N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE, protease | | Authors: | Kang, L.W, Armstrong, A.A, Muzammil, S, Jakalian, A, Bonneau, P.R, Schmelmer, V, Freire, E, Amzel, L.M. | | Deposit date: | 2006-12-04 | | Release date: | 2006-12-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
J.Virol., 81, 2007
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2O58
 | | Horse heart met manganese myoglobin | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING MN, SULFATE ION | | Authors: | Richter-Addo, G.B, Zahran, Z.N, Chooback, L, Copeland, D.M, West, A.H. | | Deposit date: | 2006-12-05 | | Release date: | 2007-10-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structures of manganese- and cobalt-substituted myoglobin in complex with NO and nitrite reveal unusual ligand conformations.
J.Inorg.Biochem., 102, 2008
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2O63
 | | Crystal structure of Pim1 with Myricetin | | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Holder, S, Zemskova, M, Zhang, C, Tabrizizad, M, Bremer, R, Neidigh, J.W, Lilly, M.B. | | Deposit date: | 2006-12-06 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Characterization of a potent and selective small-molecule inhibitor of the PIM1 kinase.
Mol.Cancer Ther., 6, 2007
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2HXS
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2O5Q
 | | Manganese horse heart myoglobin, nitric oxide modified | | Descriptor: | MANGANESE PROTOPORPHYRIN IX, Myoglobin, NITRIC OXIDE, ... | | Authors: | Richter-Addo, G.B, Zahran, Z.N, Chooback, L, Copeland, D.M, West, A.H. | | Deposit date: | 2006-12-06 | | Release date: | 2007-10-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of manganese- and cobalt-substituted myoglobin in complex with NO and nitrite reveal unusual ligand conformations.
J.Inorg.Biochem., 102, 2008
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2O5S
 | | Cobalt horse heart myoglobin, nitrite modified | | Descriptor: | Myoglobin, NITRITE ION, PROTOPORPHYRIN IX CONTAINING CO, ... | | Authors: | Richter-Addo, G.B, Zahran, Z.N, Chooback, L, Copeland, D.M, West, A.H. | | Deposit date: | 2006-12-06 | | Release date: | 2007-10-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structures of manganese- and cobalt-substituted myoglobin in complex with NO and nitrite reveal unusual ligand conformations.
J.Inorg.Biochem., 102, 2008
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2OBJ
 | | Crystal structure of human PIM-1 Kinase in complex with inhibitor | | Descriptor: | 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Yao, N, Cheney, I.W, Yan, S. | | Deposit date: | 2006-12-19 | | Release date: | 2007-02-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification and structure-activity relationships of substituted pyridones as inhibitors of Pim-1 kinase.
Bioorg.Med.Chem.Lett., 17, 2007
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4K18
 | | Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2013-04-04 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
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2I6F
 | | Receiver domain from Myxococcus xanthus social motility protein FrzS | | Descriptor: | CHLORIDE ION, Response regulator FrzS | | Authors: | Echols, N, Fraser, J, Merlie, J, Zusman, D, Alber, T. | | Deposit date: | 2006-08-28 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | An atypical receiver domain controls the dynamic polar localization of the Myxococcus xanthus social motility protein FrzS.
Mol.Microbiol., 65, 2007
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2OE1
 | | Crystal Structure of Mitochondrial Thioredoxin 3 from Saccharomyces cerevisiae (reduced form) | | Descriptor: | SULFATE ION, Thioredoxin-3 | | Authors: | Bao, R, Zhang, Y.R, Zhou, C.Z, Chen, Y.X. | | Deposit date: | 2006-12-28 | | Release date: | 2008-01-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and mechanistic analyses of yeast mitochondrial thioredoxin Trx3 reveal putative function of its additional cysteine residues
Biochim.Biophys.Acta, 1794, 2009
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2OF0
 | | X-ray crystal structure of beta secretase complexed with compound 5 | | Descriptor: | (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Patel, S. | | Deposit date: | 2007-01-02 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
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2I8F
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2I1P
 | | Solution structure of the twelfth cysteine-rich ligand-binding repeat in rat megalin | | Descriptor: | CALCIUM ION, Low-density lipoprotein receptor-related protein 2 | | Authors: | Wolf, C.A, Dancea, F, Shi, M, Bade-Noskova, V, Rueterjans, H, Kerjaschki, D, Luecke, C. | | Deposit date: | 2006-08-14 | | Release date: | 2007-02-13 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the twelfth cysteine-rich ligand-binding repeat in rat megalin.
J.Biomol.Nmr, 37, 2007
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2OH9
 | | Myoglobin cavity mutant V68W | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Phillips Jr, G.N, Li, T, Brucker, E.A, Soman, J, Olson, J.S. | | Deposit date: | 2007-01-09 | | Release date: | 2007-01-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ligand pathways in myoglobin: A review of trp cavity mutations.
Iubmb Life, 59, 2007
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4KA3
 | | Structure of MAP kinase in complex with a docking peptide | | Descriptor: | Mitogen-activated protein kinase 14, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | | Authors: | Xin, F.J, Wu, J.W. | | Deposit date: | 2013-04-22 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.707 Å) | | Cite: | Crystal structure of the p38 alpha MAP kinase in complex with a docking peptide from TAB1
Sci China Life Sci, 56, 2013
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2OHR
 | | X-ray crystal structure of beta secretase complexed with compound 6a | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Patel, S. | | Deposit date: | 2007-01-10 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
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2OI3
 | | NMR Structure Analysis of the Hematopoetic Cell Kinase SH3 Domain complexed with an artificial high affinity ligand (PD1) | | Descriptor: | Tyrosine-protein kinase HCK, artificial peptide PD1 | | Authors: | Schmidt, H, Stoldt, M, Hoffmann, S, Tran, T, Willbold, D. | | Deposit date: | 2007-01-10 | | Release date: | 2007-02-20 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of a Hck SH3 Domain Ligand
Complex Reveals Novel Interaction Modes
J.Mol.Biol., 365, 2007
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4K0Y
 | | Structure of PIM-1 kinase bound to N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2013-04-04 | | Release date: | 2013-05-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Bioorg.Med.Chem.Lett., 23, 2013
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2OKR
 | | Crystal Structure of the P38a-MAPKAP kinase 2 Heterodimer | | Descriptor: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14 | | Authors: | Ter Haar, E. | | Deposit date: | 2007-01-17 | | Release date: | 2007-02-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the P38alpha-MAPKAP kinase 2 heterodimer.
J.Biol.Chem., 282, 2007
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2I0D
 | | Crystal structure of AD-81 complexed with wild type HIV-1 protease | | Descriptor: | (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M. | | Deposit date: | 2006-08-10 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands.
J.Med.Chem., 49, 2006
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2I0H
 | | The structure of p38alpha in complex with an arylpyridazinone | | Descriptor: | 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE, GLYCEROL, Mitogen-activated protein kinase 14 | | Authors: | Natarajan, S.R, Heller, S.T, Nam, K, Singh, S.B, Scapin, G, Patel, S, Thompson, J.E, Fitzgerald, C.E, O'Keefe, S.J. | | Deposit date: | 2006-08-10 | | Release date: | 2006-10-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | p38 MAP Kinase Inhibitors Part 6: 2-Arylpyridazin-3-ones as templates for inhibitor design.
Bioorg.Med.Chem.Lett., 16, 2006
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