3UGC
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![BU of 3ugc by Molmil](/molmil-images/mine/3ugc) | Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594 | Descriptor: | 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide, MALONATE ION, Tyrosine-protein kinase JAK2 | Authors: | Scheufler, C, Tavares, G.A, Manley, P.W, Pissot-Soldermann, C, Kroemer, M. | Deposit date: | 2011-11-02 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Modulation of activation-loop phosphorylation by JAK inhibitors is binding mode dependent. Cancer Discov, 2, 2012
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3H9F
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![BU of 3h9f by Molmil](/molmil-images/mine/3h9f) | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand | Descriptor: | 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one, Dual specificity protein kinase TTK, MAGNESIUM ION | Authors: | Filippakopoulos, P, Soundararajan, M, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, Yue, W, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Kwiatkowski, N, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-04-30 | Release date: | 2009-05-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function. Nat.Chem.Biol., 6, 2010
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3HA4
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3UZA
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![BU of 3uza by Molmil](/molmil-images/mine/3uza) | Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | Descriptor: | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a | Authors: | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H. | Deposit date: | 2011-12-07 | Release date: | 2012-03-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.273 Å) | Cite: | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design J.Med.Chem., 55, 2012
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3HHJ
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3HG4
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![BU of 3hg4 by Molmil](/molmil-images/mine/3hg4) | Human alpha-galactosidase catalytic mechanism 3. Covalent intermediate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Guce, A.I, Clark, N.E, Garman, S.C. | Deposit date: | 2009-05-13 | Release date: | 2009-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
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3HG5
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![BU of 3hg5 by Molmil](/molmil-images/mine/3hg5) | Human alpha-galactosidase catalytic mechanism 4. Product bound | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, Alpha-galactosidase A, ... | Authors: | Guce, A.I, Clark, N.E, Garman, S.C. | Deposit date: | 2009-05-13 | Release date: | 2009-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
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3HF6
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![BU of 3hf6 by Molmil](/molmil-images/mine/3hf6) | Crystal structure of human tryptophan hydroxylase type 1 with bound LP-521834 and FE | Descriptor: | 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Tari, L.W, Swanson, R.V, Hunter, M.J. | Deposit date: | 2009-05-11 | Release date: | 2009-11-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Mechanism of Inhibition of Novel Tryptophan Hydroxylase Inhibitors Revealed by Co-crystal Structures and Kinetic Analysis Curr Chem Genomics, 4, 2010
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3HG2
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![BU of 3hg2 by Molmil](/molmil-images/mine/3hg2) | Human alpha-galactosidase catalytic mechanism 1. Empty active site | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, Alpha-galactosidase A, ... | Authors: | Guce, A.I, Clark, N.E, Garman, S.C. | Deposit date: | 2009-05-13 | Release date: | 2009-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
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3HDK
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![BU of 3hdk by Molmil](/molmil-images/mine/3hdk) | Crystal structure of chemically synthesized [Aib51/51']HIV-1 protease | Descriptor: | N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [Aib51/51']HIV-1 protease | Authors: | Torbeev, V.Y, Kent, S.B.H. | Deposit date: | 2009-05-07 | Release date: | 2010-04-28 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
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3HG3
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![BU of 3hg3 by Molmil](/molmil-images/mine/3hg3) | Human alpha-galactosidase catalytic mechanism 2. Substrate bound | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-galactosidase A, ... | Authors: | Guce, A.I, Clark, N.E, Garman, S.C. | Deposit date: | 2009-05-13 | Release date: | 2009-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
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3TPP
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![BU of 3tpp by Molmil](/molmil-images/mine/3tpp) | Crystal structure of BACE1 complexed with an inhibitor | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ... | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | Deposit date: | 2011-09-08 | Release date: | 2011-11-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations Acta Crystallogr.,Sect.D, 68, 2012
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3TYL
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![BU of 3tyl by Molmil](/molmil-images/mine/3tyl) | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((2-fluorobenzyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-09-26 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 20, 2012
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3HH2
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3HFG
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3HG6
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![BU of 3hg6 by Molmil](/molmil-images/mine/3hg6) | Crystal Structure of the Recombinant Onconase from Rana pipiens | Descriptor: | GLYCEROL, Onconase, SULFATE ION | Authors: | Camara-Artigas, A, Gavira, J.A, Casares-Atienza, S, Weininger, U, Balbach, J, Garcia-Mira, M.M. | Deposit date: | 2009-05-13 | Release date: | 2010-05-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Three-state thermal unfolding of onconase. Biophys.Chem., 159, 2011
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3U8J
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![BU of 3u8j by Molmil](/molmil-images/mine/3u8j) | Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3531 (1-(pyridin-3-yl)-1,4-diazepane) | Descriptor: | 1-(pyridin-3-yl)-1,4-diazepane, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | Authors: | Rohde, L.A.H, Ahring, P.K, Jensen, M.L, Nielsen, E.O, Peters, D, Helgstrand, C, Krintel, C, Harpsoe, K, Gajhede, M, Kastrup, J.S, Balle, T. | Deposit date: | 2011-10-17 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed. J.Biol.Chem., 287, 2012
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3U9Y
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3HR8
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![BU of 3hr8 by Molmil](/molmil-images/mine/3hr8) | Crystal Structure of Thermotoga maritima RecA | Descriptor: | Protein recA | Authors: | Lee, S, Kim, T.G, Jeong, E.-Y, Ban, C, Jeon, W.-J, Min, K.I, Song, K.-M, Heo, S.-D, Ku, J.K. | Deposit date: | 2009-06-09 | Release date: | 2010-06-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of RecA Protein from Thermotoga maritima MSB8 to be published
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3UMX
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![BU of 3umx by Molmil](/molmil-images/mine/3umx) | Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indol-3-yl)methylene]-7-(azepan-1-ylmethyl)-6-hydroxybenzofuran-3(2H)-one | Descriptor: | (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one, Proto-oncogene serine/threonine-protein kinase pim-1, SULFATE ION | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | Deposit date: | 2011-11-15 | Release date: | 2012-08-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor Acta Crystallogr.,Sect.F, 68, 2012
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3USB
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![BU of 3usb by Molmil](/molmil-images/mine/3usb) | Crystal Structure of Bacillus anthracis Inosine Monophosphate Dehydrogenase in the complex with IMP | Descriptor: | CHLORIDE ION, GLYCEROL, INOSINIC ACID, ... | Authors: | Kim, Y, Zhang, R, Wu, R, Gu, M, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2011-11-23 | Release date: | 2011-12-07 | Last modified: | 2019-08-14 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Bacillus anthracis inosine 5'-monophosphate dehydrogenase in action: the first bacterial series of structures of phosphate ion-, substrate-, and product-bound complexes. Biochemistry, 51, 2012
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3UTU
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![BU of 3utu by Molmil](/molmil-images/mine/3utu) | High affinity inhibitor of human thrombin | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | Deposit date: | 2011-11-26 | Release date: | 2012-08-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling Chemmedchem, 7, 2012
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3UZC
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![BU of 3uzc by Molmil](/molmil-images/mine/3uzc) | Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol | Descriptor: | 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine A2A Receptor | Authors: | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Zhukov, A, Weir, M, Marshall, F.H. | Deposit date: | 2011-12-07 | Release date: | 2012-03-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.341 Å) | Cite: | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design J.Med.Chem., 55, 2012
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3USN
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![BU of 3usn by Molmil](/molmil-images/mine/3usn) | STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE THIADIAZOLE INHIBITOR IPNU-107859, NMR, 1 STRUCTURE | Descriptor: | 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE, CALCIUM ION, STROMELYSIN-1, ... | Authors: | Stockman, B.J. | Deposit date: | 1998-06-18 | Release date: | 1999-01-20 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structures of stromelysin complexed to thiadiazole inhibitors. Protein Sci., 7, 1998
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3V9B
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![BU of 3v9b by Molmil](/molmil-images/mine/3v9b) | |