6FMU
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![BU of 6fmu by Molmil](/molmil-images/mine/6fmu) | Thioredoxin glutathione reductase from Schistosome mansoni in complex with 2-[4-(4-amino-butyl)-piperazin-1-yl]-ethanol | Descriptor: | 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol, FLAVIN-ADENINE DINUCLEOTIDE, TRIETHYLENE GLYCOL, ... | Authors: | Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F. | Deposit date: | 2018-02-02 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry. ACS Chem. Biol., 13, 2018
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6FTC
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![BU of 6ftc by Molmil](/molmil-images/mine/6ftc) | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with HEPES | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F. | Deposit date: | 2018-02-21 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry. ACS Chem. Biol., 13, 2018
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4ERZ
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![BU of 4erz by Molmil](/molmil-images/mine/4erz) | X-ray structure of WDR5-MLL4 Win motif peptide binary complex | Descriptor: | Histone-lysine N-methyltransferase MLL4, WD repeat-containing protein 5 | Authors: | Dharmarajan, V, Lee, J.-H, Patel, A, Skalnik, D.G, Cosgrove, M.S. | Deposit date: | 2012-04-21 | Release date: | 2012-05-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for WDR5 interaction (Win) motif recognition in human SET1 family histone methyltransferases. J.Biol.Chem., 287, 2012
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6GB1
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![BU of 6gb1 by Molmil](/molmil-images/mine/6gb1) | Crystal structure of the GLP1 receptor ECD with Peptide 11 | Descriptor: | Glucagon-like peptide 1 receptor, HEXANE-1,6-DIOL, Peptide 11, ... | Authors: | Schreuder, H.A, Liesum, A. | Deposit date: | 2018-04-13 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations. J. Med. Chem., 61, 2018
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4MQP
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![BU of 4mqp by Molmil](/molmil-images/mine/4mqp) | Mycobaterium tuberculosis transaminase BioA complexed with 2-hydrazinylbenzo[d]thiazole | Descriptor: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | Authors: | Finzel, B.C, Dai, R. | Deposit date: | 2013-09-16 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides. Chembiochem, 15, 2014
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4MT9
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![BU of 4mt9 by Molmil](/molmil-images/mine/4mt9) | Co-crystal structure of tankyrase 1 with compound 49 | Descriptor: | N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2013-09-19 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors. J.Med.Chem., 56, 2013
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6GDQ
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6BJQ
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3MTD
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6G9D
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6G9M
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6FVF
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![BU of 6fvf by Molmil](/molmil-images/mine/6fvf) | The Structure of CK2alpha with CCh503 bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | Deposit date: | 2018-03-02 | Release date: | 2019-06-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Sci Rep, 9, 2019
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6GDM
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6BLI
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![BU of 6bli by Molmil](/molmil-images/mine/6bli) | RSV G peptide bound to Fab CB002.5 | Descriptor: | CB002.5 Fab Heavy Chain, CB002.5 Fab Light Chain, Major surface glycoprotein G | Authors: | Jones, H.G, McLellan, J.S, Langedijk, J.P. | Deposit date: | 2017-11-10 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural basis for recognition of the central conserved region of RSV G by neutralizing human antibodies. PLoS Pathog., 14, 2018
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6BNW
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6FXN
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![BU of 6fxn by Molmil](/molmil-images/mine/6fxn) | Crystal structure of human BAFF in complex with Fab fragment of anti-BAFF antibody belimumab | Descriptor: | Tumor necrosis factor ligand superfamily member 13B, belimumab heavy chain, belimumab light chain | Authors: | Lammens, A, Maskos, K, Willen, L, Jiang, X, Schneider, P. | Deposit date: | 2018-03-09 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A loop region of BAFF controls B cell survival and regulates recognition by different inhibitors. Nat Commun, 9, 2018
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6BOE
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![BU of 6boe by Molmil](/molmil-images/mine/6boe) | TBK1 in complex with amide-coupled tetrazole analog of amlexanox | Descriptor: | 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2017-11-19 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.598 Å) | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition. Mol. Pharmacol., 94, 2018
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4BUD
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![BU of 4bud by Molmil](/molmil-images/mine/4bud) | Crystal structure of human tankyrase 2 in complex with 2-(4-tert- butylphenyl)-1,4-dihydroquinazolin-4-one | Descriptor: | 2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | Deposit date: | 2013-06-20 | Release date: | 2013-10-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors. Chemmedchem, 8, 2013
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3MTB
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4BP3
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![BU of 4bp3 by Molmil](/molmil-images/mine/4bp3) | Crystal Structure of Plasmodium Falciparum Spermidine Synthase in Complex with DECARBOXYLATED S-ADENOSYLMETHIONINE5' AND 4- METHYLANILINE | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 4-METHYLANILINE, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, ... | Authors: | Sprenger, J, Halander, J.C, Svensson, B, Al-Karadaghi, S, Persson, L. | Deposit date: | 2013-05-23 | Release date: | 2014-06-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Three-Dimensional Structures of Plasmodium Falciparum Spermidine Synthase with Bound Inhibitors Suggest New Strategies for Drug Design Acta Crystallogr.,Sect.D, 71, 2015
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6C56
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![BU of 6c56 by Molmil](/molmil-images/mine/6c56) | Crystal structure of mutant human geranylgeranyl pyrophosphate synthase (Y246D) in its Apo form | Descriptor: | Geranylgeranyl pyrophosphate synthase, {[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) | Authors: | Park, J, Ta, V, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2018-01-15 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Unraveling the Prenylation-Cancer Paradox in Multiple Myeloma with Novel Geranylgeranyl Pyrophosphate Synthase (GGPPS) Inhibitors. J. Med. Chem., 61, 2018
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6G31
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![BU of 6g31 by Molmil](/molmil-images/mine/6g31) | Crystal structure of human geranylgeranyl diphosphate synthase mutant D188Y bound to zoledronate | Descriptor: | Geranylgeranyl pyrophosphate synthase, MAGNESIUM ION, ZOLEDRONIC ACID | Authors: | Lisnyansky, M, Kapelushnik, N, Ben-Bassat, A, Marom, M, Loewenstein, A, Khananshvili, D, Giladi, M, Haitin, Y. | Deposit date: | 2018-03-24 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Reduced Activity of Geranylgeranyl Diphosphate Synthase Mutant Is Involved in Bisphosphonate-Induced Atypical Fractures. Mol. Pharmacol., 94, 2018
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4KEH
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![BU of 4keh by Molmil](/molmil-images/mine/4keh) | Crosslinked Crystal Structure of Type II Fatty Synthase Dehydratase, FabA, and Acyl Carrier Protein, AcpP | Descriptor: | Acyl carrier protein, N-{3-[DIHYDROXY(NONYL)-LAMBDA~4~-SULFANYL]PROPYL}-N~3~-[(2R)-2-HYDROXY-3,3-DIMETHYL-4-(PHOSPHONOOXY)BUTANOYL]-BETA-ALANINAMIDE, N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | Authors: | Nguyen, C, Haushalter, R, Finzel, K, Leong, J, Le, B.C, Burkart, M, Tsai, S.C. | Deposit date: | 2013-04-25 | Release date: | 2013-12-25 | Last modified: | 2014-01-29 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Trapping the dynamic acyl carrier protein in fatty acid biosynthesis. Nature, 505, 2014
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4BU8
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![BU of 4bu8 by Molmil](/molmil-images/mine/4bu8) | Crystal structure of human tankyrase 2 in complex with 4-(4-oxo-1,4- dihydroquinazolin-2-yl)benzonitrile | Descriptor: | 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE, GLYCEROL, SULFATE ION, ... | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | Deposit date: | 2013-06-20 | Release date: | 2013-10-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors. Chemmedchem, 8, 2013
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6G4N
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![BU of 6g4n by Molmil](/molmil-images/mine/6g4n) | Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol, Acetylcholinesterase, ... | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | Deposit date: | 2018-03-28 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
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