7S0X
 
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6UNM
 | | CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2019-10-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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1J4L
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4NZR
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6UIZ
 | | Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases | | Descriptor: | ACETATE ION, Streptavidin, {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+) | | Authors: | Miller, K.R, Paretsky, J.D, Follmer, A.H, Heinisch, T, Mittra, K, Gul, S, Kim, I.-S, Fuller, F.D, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bhowmick, A, Sauter, N.K, Kern, J, Yano, J, Green, M.T, Ward, T.R, Borovik, A.S. | | Deposit date: | 2019-10-01 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases.
Inorg.Chem., 59, 2020
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3OSF
 | | The structure of protozoan parasite Trichomonas vaginalis Myb2 in complex with MRE-2f-13 DNA | | Descriptor: | 5'-D(*CP*AP*AP*GP*AP*CP*GP*AP*TP*AP*CP*AP*G)-3', 5'-D(*CP*TP*GP*TP*AP*TP*CP*GP*TP*CP*TP*TP*G)-3', ISOPROPYL ALCOHOL, ... | | Authors: | Jiang, I, Tsai, C.K, Chen, S.C, Wang, S.H, Amiraslanov, I, Chang, C.F, Wu, W.J, Tai, J.H, Liaw, Y.C, Huang, T.H. | | Deposit date: | 2010-09-09 | | Release date: | 2011-08-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.032 Å) | | Cite: | Molecular basis of the recognition of the ap65-1 gene transcription promoter elements by a Myb protein from the protozoan parasite Trichomonas vaginalis.
Nucleic Acids Res., 39, 2011
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1RXO
 | | ACTIVATED SPINACH RUBISCO IN COMPLEX WITH ITS SUBSTRATE RIBULOSE-1,5-BISPHOSPHATE AND CALCIUM | | Descriptor: | CALCIUM ION, RIBULOSE BISPHOSPHATE CARBOXYLASE/OXYGENASE, RIBULOSE-1,5-DIPHOSPHATE | | Authors: | Taylor, T.C, Andersson, I. | | Deposit date: | 1996-12-06 | | Release date: | 1997-06-16 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of the complex between rubisco and its natural substrate ribulose 1,5-bisphosphate.
J.Mol.Biol., 265, 1997
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6MDP
 | | The D1 and D2 domain rings of NSF engaging the SNAP-25 N-terminus within the 20S supercomplex (focused refinement on D1/D2 rings, class 2) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Synaptosomal-associated protein 25, ... | | Authors: | White, K.I, Zhao, M, Brunger, A.T. | | Deposit date: | 2018-09-04 | | Release date: | 2018-09-19 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural principles of SNARE complex recognition by the AAA+ protein NSF.
Elife, 7, 2018
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8VBO
 | | Structure of bovine anti-HIV Fab ElsE9 | | Descriptor: | Bovine Fab ElsE9 heavy chain, Bovine Fab ElsE9 light chain, GLYCEROL, ... | | Authors: | Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2023-12-12 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Immunization of cows with HIV envelope trimers generates broadly neutralizing antibodies to the V2-apex from the ultra-long CDRH3 repertoire
To Be Published
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5T08
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5T0E
 | | Crystal structure of H6 hemagglutinin G225D mutant from Taiwan (2013) H6N1 influenza virus in complex with LSTa | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2 chain, ... | | Authors: | Wilson, I.A, Tzarum, N, Zhu, X. | | Deposit date: | 2016-08-15 | | Release date: | 2017-06-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.089 Å) | | Cite: | A single mutation in Taiwanese H6N1 influenza hemagglutinin switches binding to human-type receptors.
EMBO Mol Med, 9, 2017
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1LEV
 | | PORCINE KIDNEY FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH AN AMP-SITE INHIBITOR | | Descriptor: | 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID, 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase, ... | | Authors: | Wright, S.W, Carlo, A.A, Danley, D.E, Hageman, D.L, Karam, G.A, Mansour, M.N, McClure, L.D, Pandit, J, Schulte, G.K, Treadway, J.L, Wang, I.-K, Bauer, P.H. | | Deposit date: | 2002-04-10 | | Release date: | 2002-10-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid: an allosteric inhibitor of fructose-1,6-bisphosphatase at the AMP site.
Bioorg.Med.Chem.Lett., 13, 2003
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8V4S
 | | Cryo-EM structure of the rat P2X7 receptor in the apo closed state purified in the absence of sodium | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GUANOSINE-5'-DIPHOSPHATE, P2X purinoceptor 7, ... | | Authors: | Oken, A.C, Lisi, N.E, Krishnamurthy, I, McCarthy, A.E, Godsey, M.H, Glasfeld, A, Mansoor, S.E. | | Deposit date: | 2023-11-29 | | Release date: | 2024-08-14 | | Last modified: | 2024-08-21 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | High-affinity agonism at the P2X 7 receptor is mediated by three residues outside the orthosteric pocket.
Nat Commun, 15, 2024
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1LC8
 | | Crystal Structure of L-Threonine-O-3-phosphate Decarboxylase from S. enterica complexed with its reaction intermediate | | Descriptor: | L-Threonine-O-3-Phosphate Decarboxylase, {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID | | Authors: | Cheong, C.-G, Escalante-Semerena, J, Rayment, I. | | Deposit date: | 2002-04-05 | | Release date: | 2002-06-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural studies of the L-threonine-O-3-phosphate decarboxylase (CobD) enzyme from Salmonella enterica: the apo, substrate, and product-aldimine complexes.
Biochemistry, 41, 2002
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8VZV
 | | Human TDO (hTDO) in complex with LM10 | | Descriptor: | 6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase, ... | | Authors: | Ishigami, I, Yeh, S.-R, Lewis-Ballester, A. | | Deposit date: | 2024-02-12 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
J.Med.Chem., 67, 2024
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1S6O
 | | Solution structure and backbone dynamics of the apo-form of the second metal-binding domain of the Menkes protein ATP7A | | Descriptor: | Copper-transporting ATPase 1 | | Authors: | Banci, L, Bertini, I, Del Conte, R, D'Onofrio, M, Rosato, A, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2004-01-26 | | Release date: | 2004-04-06 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution Structure and Backbone Dynamics of the Cu(I) and Apo Forms of the Second Metal-Binding Domain of the Menkes Protein ATP7A.
Biochemistry, 43, 2004
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8W7X
 | | SPS_Carbonic Anhydrases | | Descriptor: | 1,2-ETHANEDIOL, BICARBONATE ION, SPS_Carbon Anhydrase, ... | | Authors: | Chun, I.S, Kim, M.S. | | Deposit date: | 2023-08-31 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | structure of SPS_Carbon Anhydrase
To Be Published
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2C5F
 | | Torpedo californica acetylcholinesterase in complex with a non hydrolysable substrate analogue, 4-oxo-N,N,N-trimethylpentanaminium | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M. | | Deposit date: | 2005-10-27 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
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6B65
 | | IMPase (AF2372) R92Q/K164E | | Descriptor: | DI(HYDROXYETHYL)ETHER, Fructose-1,6-bisphosphatase/inositol-1-monophosphatase, ISOPROPYL ALCOHOL, ... | | Authors: | Goldstein, R.I, Roberts, M. | | Deposit date: | 2017-10-01 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.702 Å) | | Cite: | Osmolyte binding capacity of a dual action IMPase/FBPase (AF2372)
To Be Published
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6B6G
 | | Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction | | Descriptor: | (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Mascarenhas, R, Juncosa, J.I, Takaya, K, Le, L.V, Moschitto, M.J, Silverman, R.B, Liu, D. | | Deposit date: | 2017-10-02 | | Release date: | 2018-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and Mechanism of (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic Acid, a Highly Potent gamma-Aminobutyric Acid Aminotransferase Inactivator for the Treatment of Addiction.
J. Am. Chem. Soc., 140, 2018
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2BN0
 | | Banana Lectin bound to Laminaribiose | | Descriptor: | CADMIUM ION, RIPENING-ASSOCIATED PROTEIN, SULFATE ION, ... | | Authors: | Meagher, J.L, Winter, H.C, Ezell, P, Goldstein, I.J, Stuckey, J.A. | | Deposit date: | 2005-03-17 | | Release date: | 2005-06-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of Banana Lectin Reveals a Novel Second Sugar Binding Site.
Glycobiology, 15, 2005
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4O1L
 | | Human Adenosine Kinase in complex with inhibitor | | Descriptor: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine kinase, MAGNESIUM ION | | Authors: | Brynda, J, Dostal, J, Pichova, I, Hodcek, M. | | Deposit date: | 2013-12-16 | | Release date: | 2014-11-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides
J.Med.Chem., 57, 2014
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2BTV
 | | ATOMIC MODEL FOR BLUETONGUE VIRUS (BTV) CORE | | Descriptor: | PROTEIN (VP3 CORE PROTEIN), PROTEIN (VP7 CORE PROTEIN) | | Authors: | Grimes, J.M, Burroughs, J.N, Gouet, P, Diprose, J.M, Malby, R, Zientras, S, Mertens, P.P.C, Stuart, D.I. | | Deposit date: | 1998-09-05 | | Release date: | 1998-09-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The atomic structure of the bluetongue virus core.
Nature, 395, 1998
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2C4H
 | | Torpedo californica acetylcholinesterase in complex with 500mM acetylthiocholine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ACETYL GROUP, ... | | Authors: | Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M. | | Deposit date: | 2005-10-19 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural insights into substrate traffic and inhibition in acetylcholinesterase.
EMBO J., 25, 2006
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5O2E
 | | Crystal structure of NDM-1 in complex with hydrolyzed cefuroxime - new refinement | | Descriptor: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A. | | Deposit date: | 2017-05-20 | | Release date: | 2018-12-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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