2GHG
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![BU of 2ghg by Molmil](/molmil-images/mine/2ghg) | h-CHK1 complexed with A431994 | Descriptor: | 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE, Serine/threonine-protein kinase Chk1 | Authors: | Park, C. | Deposit date: | 2006-03-27 | Release date: | 2007-03-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Discovery and SAR of oxindole-pyridine-based protein kinase B/Akt inhibitors for treating cancers. Bioorg.Med.Chem.Lett., 16, 2006
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5I3V
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![BU of 5i3v by Molmil](/molmil-images/mine/5i3v) | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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4ED9
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![BU of 4ed9 by Molmil](/molmil-images/mine/4ed9) | |
4W8E
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![BU of 4w8e by Molmil](/molmil-images/mine/4w8e) | Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) | Descriptor: | 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | Deposit date: | 2014-08-24 | Release date: | 2015-03-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem., 58, 2015
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4W8D
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![BU of 4w8d by Molmil](/molmil-images/mine/4w8d) | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | Descriptor: | 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | Deposit date: | 2014-08-24 | Release date: | 2015-03-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem., 58, 2015
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3M1N
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![BU of 3m1n by Molmil](/molmil-images/mine/3m1n) | Crystal structure of Human Sonic Hedgehog N-terminal domain | Descriptor: | SULFATE ION, Sonic hedgehog protein, ZINC ION | Authors: | Boriack-Sjodin, P.A, Pepinsky, R.B, Garber, E.A, Silvian, L.F. | Deposit date: | 2010-03-05 | Release date: | 2010-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mapping sonic hedgehog-receptor interactions by steric interference. J.Biol.Chem., 275, 2000
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7ZI0
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![BU of 7zi0 by Molmil](/molmil-images/mine/7zi0) | Structure of human Smoothened in complex with cholesterol and SAG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide, CHOLESTEROL, ... | Authors: | Byrne, E.F.X, Woolley, R.E, Ansell, B, Sansom, M.S.P, Newstead, S, Siebold, C. | Deposit date: | 2022-04-07 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Patched 1 regulates Smoothened by controlling sterol binding to its extracellular cysteine-rich domain. Sci Adv, 8, 2022
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4WBQ
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![BU of 4wbq by Molmil](/molmil-images/mine/4wbq) | Crystal structure of the exonuclease domain of QIP (QDE-2 interacting protein) solved by native-SAD phasing. | Descriptor: | CALCIUM ION, QDE-2-interacting protein | Authors: | Boland, A, Weinert, T, Weichenrieder, O, Wang, M. | Deposit date: | 2014-09-03 | Release date: | 2014-12-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.693 Å) | Cite: | Fast native-SAD phasing for routine macromolecular structure determination. Nat.Methods, 12, 2015
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3M1C
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![BU of 3m1c by Molmil](/molmil-images/mine/3m1c) | |
2GYR
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![BU of 2gyr by Molmil](/molmil-images/mine/2gyr) | Crystal structure of human artemin | Descriptor: | Neurotrophic factor artemin, isoform 3 | Authors: | Wang, X.Q. | Deposit date: | 2006-05-09 | Release date: | 2006-06-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of Artemin Complexed with Its Receptor GFRalpha3: Convergent Recognition of Glial Cell Line-Derived Neurotrophic Factors. Structure, 14, 2006
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4UX6
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![BU of 4ux6 by Molmil](/molmil-images/mine/4ux6) | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, INDUCIBLE, ... | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | Deposit date: | 2014-08-19 | Release date: | 2014-10-08 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos). Bioorg.Med.Chem.Lett., 21, 2011
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3MD7
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4UV0
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![BU of 4uv0 by Molmil](/molmil-images/mine/4uv0) | Structure of a semisynthetic phosphorylated DAPK | Descriptor: | DEATH-ASSOCIATED PROTEIN KINASE 1, TRIETHYLENE GLYCOL | Authors: | de Diego, I, Rios, P, Meyer, C, Koehn, M, Wilmanns, M. | Deposit date: | 2014-08-01 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Molecular Mechanisms Behind Dapk Regulation: How the Phosphorylation Activity Switch Works To be Published
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7ZYH
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![BU of 7zyh by Molmil](/molmil-images/mine/7zyh) | Crystal structure of human CPSF30 in complex with hFip1 | Descriptor: | Cleavage and polyadenylation specificity factor subunit 4, Isoform 4 of Pre-mRNA 3'-end-processing factor FIP1, ZINC ION | Authors: | Muckenfuss, L.M, Jinek, M, Migenda Herranz, A.C, Clerici, M. | Deposit date: | 2022-05-24 | Release date: | 2022-09-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fip1 is a multivalent interaction scaffold for processing factors in human mRNA 3' end biogenesis. Elife, 11, 2022
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5IR4
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![BU of 5ir4 by Molmil](/molmil-images/mine/5ir4) | Crystal structure of wild-type bacterial lipoxygenase from Pseudomonas aeruginosa PA-LOX with space group C2221 at 1.48 A resolution | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, Arachidonate 15-lipoxygenase, CHLORIDE ION, ... | Authors: | Kalms, J, Banthiya, S, Galemou Yoga, E, Kuhn, H, Scheerer, P. | Deposit date: | 2016-03-12 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa. Biochim.Biophys.Acta, 1861, 2016
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5IM3
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![BU of 5im3 by Molmil](/molmil-images/mine/5im3) | |
5I3X
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![BU of 5i3x by Molmil](/molmil-images/mine/5i3x) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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7ZY4
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4V47
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![BU of 4v47 by Molmil](/molmil-images/mine/4v47) | Real space refined coordinates of the 30S and 50S subunits fitted into the low resolution cryo-EM map of the EF-G.GTP state of E. coli 70S ribosome | Descriptor: | 16S RIBOSOMAL RNA, 23S ribosomal RNA, 30S RIBOSOMAL PROTEIN S10, ... | Authors: | Gao, H, Sengupta, J, Valle, M, Korostelev, A, Eswar, N, Stagg, S.M, Van Roey, P, Agrawal, R.K, Harvey, S.T, Sali, A, Chapman, M.S, Frank, J. | Deposit date: | 2003-05-06 | Release date: | 2014-07-09 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (12.3 Å) | Cite: | Study of the structural dynamics of the E. coli 70S ribosome using real space refinement Cell(Cambridge,Mass.), 113, 2003
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4EG0
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![BU of 4eg0 by Molmil](/molmil-images/mine/4eg0) | |
4EGF
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![BU of 4egf by Molmil](/molmil-images/mine/4egf) | |
4ED4
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![BU of 4ed4 by Molmil](/molmil-images/mine/4ed4) | |
4IV6
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![BU of 4iv6 by Molmil](/molmil-images/mine/4iv6) | |
4DZ4
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![BU of 4dz4 by Molmil](/molmil-images/mine/4dz4) | |
4DXL
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![BU of 4dxl by Molmil](/molmil-images/mine/4dxl) | |