5F37
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![BU of 5f37 by Molmil](/molmil-images/mine/5f37) | Crystal structure of human KDM4A in complex with compound 58 | Descriptor: | 1,2-ETHANEDIOL, 3H-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F39
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![BU of 5f39 by Molmil](/molmil-images/mine/5f39) | Crystal structure of human KDM4A in complex with compound 37 | Descriptor: | 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Lysine-specific demethylase 4A, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5IWG
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![BU of 5iwg by Molmil](/molmil-images/mine/5iwg) | HDAC2 WITH LIGAND BRD4884 | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Steinbacher, S. | Deposit date: | 2016-03-22 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors. Bioorg.Med.Chem., 24, 2016
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5F32
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![BU of 5f32 by Molmil](/molmil-images/mine/5f32) | Crystal structure of human KDM4A in complex with compound 40 | Descriptor: | 1,2-ETHANEDIOL, 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F2S
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![BU of 5f2s by Molmil](/molmil-images/mine/5f2s) | Crystal structure of human KDM4A in complex with compound 15 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid, CHLORIDE ION, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F3C
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![BU of 5f3c by Molmil](/molmil-images/mine/5f3c) | Crystal structure of human KDM4A in complex with compound 52d | Descriptor: | 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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2XBB
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![BU of 2xbb by Molmil](/molmil-images/mine/2xbb) | Nedd4 HECT:Ub complex | Descriptor: | E3 UBIQUITIN-PROTEIN LIGASE NEDD4, GLYCEROL, UBIQUITIN | Authors: | Maspero, E, Cecatiello, V, Musacchio, A, Polo, S, Pasqualato, S. | Deposit date: | 2010-04-08 | Release date: | 2011-03-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structure of the Hect:Ubiquitin Complex and its Role in Ubiquitin Chain Elongation Embo Rep., 12, 2011
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5IX0
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![BU of 5ix0 by Molmil](/molmil-images/mine/5ix0) | HDAC2 WITH LIGAND BRD7232 | Descriptor: | (3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide, 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ... | Authors: | Steinbacher, S. | Deposit date: | 2016-03-23 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors. Bioorg.Med.Chem., 24, 2016
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5F5I
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![BU of 5f5i by Molmil](/molmil-images/mine/5f5i) | Crystal Structure of human JMJD2A complexed with KDOOA011340 | Descriptor: | 2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Krojer, T, Vollmar, M, Crawley, L, Szykowska, A, Gileadi, C, Johansson, C, England, K, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-12-04 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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4XAS
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![BU of 4xas by Molmil](/molmil-images/mine/4xas) | mGluR2 ECD ligand complex | Descriptor: | (1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid, Metabotropic glutamate receptor 2 | Authors: | Clawson, D.K. | Deposit date: | 2014-12-15 | Release date: | 2015-02-04 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures. J.Med.Chem., 58, 2015
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5XZF
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![BU of 5xzf by Molmil](/molmil-images/mine/5xzf) | Vitamin D receptor with a synthetic ligand ADRO1 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, FORMIC ACID, Mediator of RNA polymerase II transcription subunit 1, ... | Authors: | Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N. | Deposit date: | 2017-07-12 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex. J. Med. Chem., 61, 2018
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5OLM
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![BU of 5olm by Molmil](/molmil-images/mine/5olm) | TRIM21 | Descriptor: | E3 ubiquitin-protein ligase TRIM21, ZINC ION | Authors: | James, L.C. | Deposit date: | 2017-07-28 | Release date: | 2018-04-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Intracellular antibody signalling is regulated by phosphorylation of the Fc receptor TRIM21. Elife, 7, 2018
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1ACX
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![BU of 1acx by Molmil](/molmil-images/mine/1acx) | |
1QJS
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![BU of 1qjs by Molmil](/molmil-images/mine/1qjs) | mammalian blood serum haemopexin glycosylated-native protein and in complex with its ligand haem | Descriptor: | CHLORIDE ION, HEMOPEXIN, PHOSPHATE ION, ... | Authors: | Paoli, M, Baker, H.M, Morgan, W.T, Smith, A, Baker, E.N. | Deposit date: | 1999-07-01 | Release date: | 2000-02-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of Hemopexin Reveals a Novel High-Affinity Heme Site Formed between Two Beta-Propeller Domains. Nat.Struct.Biol., 6, 1999
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1WW7
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![BU of 1ww7 by Molmil](/molmil-images/mine/1ww7) | Agrocybe cylindracea galectin (Ligand-free) | Descriptor: | SULFATE ION, galectin | Authors: | Ban, M, Yoon, H.J, Demirkan, E, Utsumi, S, Mikami, B, Yagi, F. | Deposit date: | 2005-01-03 | Release date: | 2005-08-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of a Fungal Galectin from Agrocybe cylindracea for Recognizing Sialoconjugate J.Mol.Biol., 351, 2005
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3HMP
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![BU of 3hmp by Molmil](/molmil-images/mine/3hmp) | Crystal structure of human Mps1 catalytic domain in complex with a quinazolin ligand Compound 4 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine, DI(HYDROXYETHYL)ETHER, ... | Authors: | Chu, M.L.H, Chavas, L.M.G, Williams, D.H, Tabernero, L, Eyers, P.A. | Deposit date: | 2009-05-29 | Release date: | 2010-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Biophysical and X-ray crystallographic analysis of Mps1 kinase inhibitor complexes. Biochemistry, 49, 2010
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5XZH
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![BU of 5xzh by Molmil](/molmil-images/mine/5xzh) | Vitamin D receptor with a synthetic ligand ADRO2 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | Authors: | Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N. | Deposit date: | 2017-07-12 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex. J. Med. Chem., 61, 2018
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1JEU
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![BU of 1jeu by Molmil](/molmil-images/mine/1jeu) | OLIGO-PEPTIDE BINDING PROTEIN (OPPA) COMPLEXED WITH KEK | Descriptor: | OLIGO-PEPTIDE BINDING PROTEIN, PEPTIDE LYS GLU LYS, URANYL (VI) ION | Authors: | Tame, J, Wilkinson, A.J. | Deposit date: | 1996-07-03 | Release date: | 1997-05-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The role of water in sequence-independent ligand binding by an oligopeptide transporter protein. Nat.Struct.Biol., 3, 1996
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8TCF
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![BU of 8tcf by Molmil](/molmil-images/mine/8tcf) | Integrin alpha-v beta-8 in complex with minibinder B8_BP_dsulf | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Campbell, M.G, Fernandez, A, Roy, A, Kraft, J, Baker, D. | Deposit date: | 2023-06-30 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8. Nat Commun, 14, 2023
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5NZ7
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![BU of 5nz7 by Molmil](/molmil-images/mine/5nz7) | Clostridium thermocellum cellodextrin phosphorylase ligand free form | Descriptor: | CHLORIDE ION, Cellodextrin phosphorylase | Authors: | O'Neill, E.C, Pergolizzi, G, Stevenson, C.E.M, Lawson, D.M, Nepogodiev, S.A, Field, R.A. | Deposit date: | 2017-05-12 | Release date: | 2017-08-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cellodextrin phosphorylase from Ruminiclostridium thermocellum: X-ray crystal structure and substrate specificity analysis. Carbohydr. Res., 451, 2017
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6PAI
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![BU of 6pai by Molmil](/molmil-images/mine/6pai) | |
4PFK
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![BU of 4pfk by Molmil](/molmil-images/mine/4pfk) | PHOSPHOFRUCTOKINASE. STRUCTURE AND CONTROL | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Evans, P.R, Hudson, P.J. | Deposit date: | 1988-01-25 | Release date: | 1989-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Phosphofructokinase: structure and control. Philos.Trans.R.Soc.London,Ser.B, 293, 1981
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3RO5
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![BU of 3ro5 by Molmil](/molmil-images/mine/3ro5) | Crystal structure of influenza A virus nucleoprotein with ligand | Descriptor: | Nucleocapsid protein, [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone | Authors: | Pearce, B.C, Edavettal, S, McDonnell, P.A, Lewis, H.A, Steinbacher, S, Baldwin, E.T, Langley, D.R, Maskos, K, Mortl, M, Kiefersauer, R. | Deposit date: | 2011-04-25 | Release date: | 2011-09-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Inhibition of influenza virus replication via small molecules that induce the formation of higher-order nucleoprotein oligomers. Proc.Natl.Acad.Sci.USA, 108, 2011
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1JEG
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![BU of 1jeg by Molmil](/molmil-images/mine/1jeg) | Solution structure of the SH3 domain from C-terminal Src Kinase complexed with a peptide from the tyrosine phosphatase PEP | Descriptor: | HEMATOPOIETIC CELL PROTEIN-TYROSINE PHOSPHATASE 70Z-PEP, TYROSINE-PROTEIN KINASE CSK | Authors: | Ghose, R, Shekhtman, A, Goger, M.J, Ji, H, Cowburn, D. | Deposit date: | 2001-06-17 | Release date: | 2001-10-31 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | A novel, specific interaction involving the Csk SH3 domain and its natural ligand. Nat.Struct.Biol., 8, 2001
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1JLM
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![BU of 1jlm by Molmil](/molmil-images/mine/1jlm) | I-DOMAIN FROM INTEGRIN CR3, MN2+ BOUND | Descriptor: | INTEGRIN, MANGANESE (II) ION | Authors: | Lee, J.-O, Liddington, R. | Deposit date: | 1996-04-09 | Release date: | 1997-01-11 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Two conformations of the integrin A-domain (I-domain): a pathway for activation? Structure, 3, 1995
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