8VLS
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![BU of 8vls by Molmil](/molmil-images/mine/8vls) | Structure of VCP in complex with an ATPase activator (D2 domains only, dodecameric form) | Descriptor: | (3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide, Transitional endoplasmic reticulum ATPase | Authors: | Jones, N.H, Urnivicius, L, Kapoor, T.M. | Deposit date: | 2024-01-12 | Release date: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Allosteric activation of VCP, an AAA unfoldase, by small molecule mimicry. Proc.Natl.Acad.Sci.USA, 121, 2024
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7QZU
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![BU of 7qzu by Molmil](/molmil-images/mine/7qzu) | Structure of liver pyruvate kinase in complex with anthraquinone derivative 47 | Descriptor: | (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-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: | 2022-01-31 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.964 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5DB8
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2VLQ
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![BU of 2vlq by Molmil](/molmil-images/mine/2vlq) | F86A mutant of E9 DNase domain in complex with Im9 | Descriptor: | COLICIN E9, COLICIN-E9 IMMUNITY PROTEIN, MALONIC ACID | Authors: | Keeble, A.H, Joachimiak, L.A, Mate, M.J, Meenan, N, Kirkpatrick, N, Baker, D, Kleanthous, C. | Deposit date: | 2008-01-15 | Release date: | 2008-05-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Experimental and Computational Analyses of the Energetic Basis for Dual Recognition of Immunity Proteins by Colicin Endonucleases. J.Mol.Biol., 379, 2008
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3AY5
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3DSR
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![BU of 3dsr by Molmil](/molmil-images/mine/3dsr) | ADP in transition binding site in the subunit B of the energy converter A1Ao ATP synthase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, V-type ATP synthase beta chain | Authors: | Kumar, A, Manimekalai, S.M.S, Balakrishna, A.M, Gruber, G. | Deposit date: | 2008-07-14 | Release date: | 2009-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of the nucleotide-binding subunit B of the energy producer A1A0 ATP synthase in complex with adenosine diphosphate Acta Crystallogr.,Sect.D, 64, 2008
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5EK8
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![BU of 5ek8 by Molmil](/molmil-images/mine/5ek8) | Crystal structure of a 9R-lipoxygenase from Cyanothece PCC8801 at 2.7 Angstroms | Descriptor: | FE (II) ION, Lipoxygenase, SODIUM ION | Authors: | Feussner, I, Ficner, R, Neumann, P, Newie, J, Andreou, A, Einsle, O. | Deposit date: | 2015-11-03 | Release date: | 2015-12-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of a lipoxygenase from Cyanothece sp. may reveal novel features for substrate acquisition. J.Lipid Res., 57, 2016
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4L7T
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![BU of 4l7t by Molmil](/molmil-images/mine/4l7t) | B. fragilis NanU | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, NanU sialic acid binding protein, ... | Authors: | Rafferty, J.B, Phansopa, C, Stafford, G.P. | Deposit date: | 2013-06-14 | Release date: | 2014-01-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Structural and functional characterization of NanU, a novel high-affinity sialic acid-inducible binding protein of oral and gut-dwelling Bacteroidetes species. Biochem.J., 458, 2014
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5EKJ
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5EKV
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![BU of 5ekv by Molmil](/molmil-images/mine/5ekv) | Co-crystal structure of eIF4E with nucleotide mimetic inhibitor. | Descriptor: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione, Eukaryotic translation initiation factor 4E, Eukaryotic translation initiation factor 4E-binding protein 1 | Authors: | Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M. | Deposit date: | 2015-11-04 | Release date: | 2016-09-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.61 Å) | Cite: | Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation. Eur.J.Med.Chem., 124, 2016
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3DQJ
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7KHT
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![BU of 7kht by Molmil](/molmil-images/mine/7kht) | The acyl chains of phosphoinositide PIP3 alter the structure and function of nuclear receptor Steroidogenic Factor-1 (SF-1) | Descriptor: | (2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha peptide, Steroidogenic factor 1 | Authors: | Blind, R.D. | Deposit date: | 2020-10-22 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.504 Å) | Cite: | The acyl chains of phosphoinositide PIP3 alter the structure and function of nuclear receptor steroidogenic factor-1. J.Lipid Res., 62, 2021
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4GS4
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![BU of 4gs4 by Molmil](/molmil-images/mine/4gs4) | Structure of the alpha-tubulin acetyltransferase, alpha-TAT1 | Descriptor: | ACETYL COENZYME *A, Alpha-tubulin N-acetyltransferase | Authors: | Friedmann, D.R, Fan, J, Marmorstein, R. | Deposit date: | 2012-08-27 | Release date: | 2012-10-17 | Last modified: | 2013-08-28 | Method: | X-RAY DIFFRACTION (2.112 Å) | Cite: | Structure of the alpha-tubulin acetyltransferase, alpha TAT1, and implications for tubulin-specific acetylation. Proc.Natl.Acad.Sci.USA, 109, 2012
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8VOV
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![BU of 8vov by Molmil](/molmil-images/mine/8vov) | Structure of VCP in complex with an ATPase activator and ADP (D2 domains only, hexameric form) | Descriptor: | (3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide, ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase | Authors: | Jones, N.H, Urnivicius, L, Kapoor, T.M. | Deposit date: | 2024-01-16 | Release date: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Allosteric activation of VCP, an AAA unfoldase, by small molecule mimicry. Proc.Natl.Acad.Sci.USA, 121, 2024
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3DV8
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4GSF
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![BU of 4gsf by Molmil](/molmil-images/mine/4gsf) | The structure analysis of cysteine free insulin degrading enzyme (ide) with (s)-2-{2-[carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3h-imidazol-4-yl)-propionic acid methyl ester | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | Deposit date: | 2012-08-27 | Release date: | 2013-08-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme. Eur.J.Med.Chem., 90, 2015
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5EJD
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![BU of 5ejd by Molmil](/molmil-images/mine/5ejd) | The crystal structure of holo T3CT | Descriptor: | 4'-PHOSPHOPANTETHEINE, GLYCEROL, TqaA | Authors: | Zhang, J.R, Tang, Y, Zhou, J.H. | Deposit date: | 2015-11-01 | Release date: | 2016-10-19 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structural basis of nonribosomal peptide macrocyclization in fungi Nat.Chem.Biol., 12, 2016
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2C14
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![BU of 2c14 by Molmil](/molmil-images/mine/2c14) | 5-(4-Carboxy-2-oxo-butylamino)-4-oxo-pentanoic acid acid bound to Porphobilinogen synthase from Pseudomonas aeruginosa | Descriptor: | DELTA-AMINOLEVULINIC ACID DEHYDRATASE, MAGNESIUM ION | Authors: | Frere, F, Nentwich, M, Gacond, S, Heinz, D.W, Neier, R, Frankenberg-Dinkel, N. | Deposit date: | 2005-09-11 | Release date: | 2006-06-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing the Active Site of Pseudomonas Aeruginosa Porphobilinogen Synthase Using Newly Developed Inhibitors. Biochemistry, 45, 2006
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4KWD
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![BU of 4kwd by Molmil](/molmil-images/mine/4kwd) | Crystal structure of Aspergillus terreus aristolochene synthase complexed with (1R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium | Descriptor: | (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium, Aristolochene synthase, GLYCEROL, ... | Authors: | Chen, M, Al-lami, N, Janvier, M, D'Antonio, E.L, Faraldos, J.A, Cane, D.E, Allemann, R.K, Christianson, D.W. | Deposit date: | 2013-05-23 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.857 Å) | Cite: | Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase. Biochemistry, 52, 2013
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5CX9
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![BU of 5cx9 by Molmil](/molmil-images/mine/5cx9) | Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ... | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | Deposit date: | 2015-07-28 | Release date: | 2016-11-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.732 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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5CZ2
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![BU of 5cz2 by Molmil](/molmil-images/mine/5cz2) | Crystal structure of a two-domain fragment of MMTV integrase | Descriptor: | MAGNESIUM ION, Pol polyprotein, ZINC ION | Authors: | Cook, N, Ballandras-Colas, A, Engelman, A, Cherepanov, P. | Deposit date: | 2015-07-31 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Cryo-EM reveals a novel octameric integrase structure for betaretroviral intasome function. Nature, 530, 2016
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8VKU
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![BU of 8vku by Molmil](/molmil-images/mine/8vku) | Structure of VCP in complex with an ATPase activator (D2 domains only, hexameric form) | Descriptor: | (3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide, Transitional endoplasmic reticulum ATPase | Authors: | Jones, N.H, Urnivicius, L, Kapoor, T.M. | Deposit date: | 2024-01-09 | Release date: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Allosteric activation of VCP, an AAA unfoldase, by small molecule mimicry. Proc.Natl.Acad.Sci.USA, 121, 2024
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2BKC
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7KJJ
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![BU of 7kjj by Molmil](/molmil-images/mine/7kjj) | Reconstructed ancestor of HIUases and Transthyretins | Descriptor: | 1,2-ETHANEDIOL, 3,5,3',5'-TETRAIODO-L-THYRONINE, TTR ancestor | Authors: | Nagem, R.A.P, Bleicher, L, Costa, M.A.F. | Deposit date: | 2020-10-26 | Release date: | 2021-05-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Reenacting the Birth of a Function: Functional Divergence of HIUases and Transthyretins as Inferred by Evolutionary and Biophysical Studies. J.Mol.Evol., 89, 2021
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3B8R
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![BU of 3b8r by Molmil](/molmil-images/mine/3b8r) | Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor | Descriptor: | 1,2-ETHANEDIOL, N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide, Vascular endothelial growth factor receptor 2 | Authors: | Whittington, D.A, Long, A.M, Gu, Y, Zhao, H. | Deposit date: | 2007-11-01 | Release date: | 2008-04-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Evaluation of a Series of Naphthamides as Potent, Orally Active Vascular
Endothelial Growth Factor Receptor-2 Tyrosine Kinase Inhibitors J.Med.Chem., 51, 2008
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