6AE4
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5SCK
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![BU of 5sck by Molmil](/molmil-images/mine/5sck) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 42 | Descriptor: | 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.717 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCI
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![BU of 5sci by Molmil](/molmil-images/mine/5sci) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 105 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.155 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCF
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![BU of 5scf by Molmil](/molmil-images/mine/5scf) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 99 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.185 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5DYQ
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![BU of 5dyq by Molmil](/molmil-images/mine/5dyq) | AbyU L73M L139M | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, YD repeat-containing protein | Authors: | Byrne, M.J, Race, P.R. | Deposit date: | 2015-09-25 | Release date: | 2016-06-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | The Catalytic Mechanism of a Natural Diels-Alderase Revealed in Molecular Detail. J.Am.Chem.Soc., 138, 2016
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5SDT
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![BU of 5sdt by Molmil](/molmil-images/mine/5sdt) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 15 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2022-01-20 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.944 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCG
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![BU of 5scg by Molmil](/molmil-images/mine/5scg) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 101 | Descriptor: | (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.937 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCJ
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![BU of 5scj by Molmil](/molmil-images/mine/5scj) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 106 | Descriptor: | (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.354 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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6E6T
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![BU of 6e6t by Molmil](/molmil-images/mine/6e6t) | Dieckmann cyclase, NcmC, bound to cerulenin | Descriptor: | (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one, NcmC, SULFATE ION | Authors: | Cogan, D.P, Nair, S.K. | Deposit date: | 2018-07-25 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Basis for Enzymatic Off-Loading of Hybrid Polyketides by Dieckmann Condensation. Acs Chem.Biol., 2020
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7ZHB
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![BU of 7zhb by Molmil](/molmil-images/mine/7zhb) | Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with UDP-glucose (conformation 2) | Descriptor: | 1,3-PROPANDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Roversi, P, Zitzmann, N, Bayo, Y, Le Cornu, J.D. | Deposit date: | 2022-04-06 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein quality control checkpoint To Be Published
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3NLF
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![BU of 3nlf by Molmil](/molmil-images/mine/3nlf) | Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'R,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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2RDK
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![BU of 2rdk by Molmil](/molmil-images/mine/2rdk) | Five site mutated Cyanovirin-N with Mannose dimer bound | Descriptor: | Cyanovirin-N, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose | Authors: | Fromme, R, Katiliene, Z, Fromme, P, Ghirlanda, G. | Deposit date: | 2007-09-24 | Release date: | 2008-05-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Conformational gating of dimannose binding to the antiviral protein cyanovirin revealed from the crystal structure at 1.35 A resolution. Protein Sci., 17, 2008
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5E16
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![BU of 5e16 by Molmil](/molmil-images/mine/5e16) | Co-crystal structure of the N-termial cGMP binding domain of Plasmodium falciparum PKG with cGMP | Descriptor: | CGMP-dependent protein kinase, CYCLIC GUANOSINE MONOPHOSPHATE | Authors: | El Bakkouri, M, Walker, J.R, Loppnau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Structural Genomics Consortium (SGC) | Deposit date: | 2015-09-29 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation. Proc.Natl.Acad.Sci.USA, 116, 2019
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5SCB
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![BU of 5scb by Molmil](/molmil-images/mine/5scb) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 28 | Descriptor: | (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5E1F
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![BU of 5e1f by Molmil](/molmil-images/mine/5e1f) | Crystal structure of Staphylococcal nuclease variant Delta+PHS G20E at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Skerritt, L.A, Bell-Upp, P.C, Siegler, M.A, Schlessman, J.L, Garcia-Moreno E, B. | Deposit date: | 2015-09-29 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of Staphylococcal nuclease variant Delta+PHS G20E at cryogenic temperature To be Published
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6IRU
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6ECZ
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![BU of 6ecz by Molmil](/molmil-images/mine/6ecz) | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | Deposit date: | 2018-08-08 | Release date: | 2018-11-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem., 61, 2018
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5SC9
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![BU of 5sc9 by Molmil](/molmil-images/mine/5sc9) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 29 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.685 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCC
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![BU of 5scc by Molmil](/molmil-images/mine/5scc) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 57 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.885 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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2J5D
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![BU of 2j5d by Molmil](/molmil-images/mine/2j5d) | NMR structure of BNIP3 transmembrane domain in lipid bicelles | Descriptor: | BCL2/ADENOVIRUS E1B 19 KDA PROTEIN-INTERACTING PROTEIN 3 | Authors: | Bocharov, E.V, Pustovalova, Y.E, Volynsky, P.E, Maslennikov, I.V, Goncharuk, M.V, Ermolyuk, Y.S, Arseniev, A.S. | Deposit date: | 2006-09-14 | Release date: | 2007-04-17 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Unique dimeric structure of BNip3 transmembrane domain suggests membrane permeabilization as a cell death trigger. J. Biol. Chem., 282, 2007
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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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5XTP
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5ZRV
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![BU of 5zrv by Molmil](/molmil-images/mine/5zrv) | Structure of human mitochondrial trifunctional protein, octamer | Descriptor: | Trifunctional enzyme subunit alpha, mitochondrial, Trifunctional enzyme subunit beta | Authors: | Liang, K, Li, N, Dai, J, Wang, X, Liu, P, Chen, X, Wang, C, Gao, N, Xiao, J. | Deposit date: | 2018-04-25 | Release date: | 2018-06-20 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (7.7 Å) | Cite: | Cryo-EM structure of human mitochondrial trifunctional protein Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6E5L
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![BU of 6e5l by Molmil](/molmil-images/mine/6e5l) | Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiol (abn-CBD) | Descriptor: | (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1 | Authors: | Silvaroli, J.A, Banerjee, S, Kiser, P.D, Golczak, M. | Deposit date: | 2018-07-20 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1. Acs Chem.Biol., 14, 2019
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1S57
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![BU of 1s57 by Molmil](/molmil-images/mine/1s57) | crystal structure of nucleoside diphosphate kinase 2 from Arabidopsis | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Nucleoside diphosphate kinase II, SULFATE ION | Authors: | Im, Y.J, Kim, J.-I, Shen, Y, Na, Y, Han, Y.-J, Kim, S.-H, Song, P.-S, Eom, S.H. | Deposit date: | 2004-01-20 | Release date: | 2004-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural analysis of Arabidopsis thaliana nucleoside diphosphate kinase-2 for phytochrome-mediated light signaling J.Mol.Biol., 343, 2004
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