2OOR
 
 | | Structure of transhydrogenase (dI.NAD+)2(dIII.H2NADPH)1 asymmetric complex | | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE, GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, ... | | Authors: | Bhakta, T, Jackson, J.B. | | Deposit date: | 2007-01-26 | | Release date: | 2007-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structures of the dI(2)dIII(1) Complex of Proton-Translocating Transhydrogenase with Bound, Inactive Analogues of NADH and NADPH Reveal Active Site Geometries
Biochemistry, 46, 2007
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6SBR
 | | The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Salomon, E, Schmitt, M, Mouray, E, McEwen, A.G, Torchy, M, Poussin-Courmontagne, P, Alavi, S, Tarnus, C, Cavarelli, J, Florent, I, Albrecht, S. | | Deposit date: | 2019-07-22 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.
Bioorg.Chem., 98, 2020
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5UNG
 | | XFEL structure of human angiotensin II type 2 receptor (Orthorhombic form) in complex with compound 1 (N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl] methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera protein of Type-2 angiotensin II receptor and Soluble cytochrome b562, N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide, ... | | Authors: | Zhang, H, Han, G.W, Batyuk, A, Ishchenko, A, White, K.L, Patel, N, Sadybekov, A, Zamlynny, B, Rudd, M.T, Hollenstein, K, Tolstikova, A, White, T.A, Hunter, M.S, Weierstall, U, Liu, W, Babaoglu, K, Moore, E.L, Katz, R.D, Shipman, J.M, Garcia-Calvo, M, Sharma, S, Sheth, P, Soisson, S.M, Stevens, R.C, Katritch, V, Cherezov, V. | | Deposit date: | 2017-01-30 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for selectivity and diversity in angiotensin II receptors.
Nature, 544, 2017
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3N2U
 | | Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor N-hydroxy-2-(4-methoxy-N(2-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)ethyl)phenylsulfonamido)acetamide | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide, ... | | Authors: | Calderone, V. | | Deposit date: | 2010-05-19 | | Release date: | 2010-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure-based approach to nanomolar, water soluble matrix metalloproteinases inhibitors (MMPIs).
Eur.J.Med.Chem., 45, 2010
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4P00
 | | Bacterial Cellulose Synthase in complex with cyclic-di-GMP and UDP | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Cellulose Synthase A subunit, ... | | Authors: | Morgan, J.L.W, McNamara, J.T, Zimmer, J. | | Deposit date: | 2014-02-19 | | Release date: | 2014-04-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Mechanism of activation of bacterial cellulose synthase by cyclic di-GMP.
Nat.Struct.Mol.Biol., 21, 2014
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8XZN
 | | Crystal structure of folE riboswitch with BH4 | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, MAGNESIUM ION, RNA (53-MER), ... | | Authors: | Li, C.Y, Ren, A.M. | | Deposit date: | 2024-01-21 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure-based characterization and compound identification of the wild-type THF class-II riboswitch.
Nucleic Acids Res., 2024
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5TOL
 | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2016-10-18 | | Release date: | 2016-11-23 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5U62
 | | Crystal structure of EED in complex with H3K27Me3 peptide and 6-(benzo[d][1,3]dioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine | | Descriptor: | (6S)-6-[(2H-1,3-benzodioxol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL, Histone-lysine N-methyltransferase EZH2, ... | | Authors: | Bussiere, D, Shu, W. | | Deposit date: | 2016-12-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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8XZW
 | | Crystal structure of THF-II riboswitch with THF and soaked with Ir | | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, MAGNESIUM ION, RNA (53-MER), ... | | Authors: | Li, C.Y, Ren, A.M. | | Deposit date: | 2024-01-21 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure-based characterization and compound identification of the wild-type THF class-II riboswitch.
Nucleic Acids Res., 2024
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8XZE
 | | Crystal structure of THF-II riboswitch with THF and soaked with Ir | | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, IRIDIUM ION, MAGNESIUM ION, ... | | Authors: | Li, C.Y, Ren, A.M. | | Deposit date: | 2024-01-21 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure-based characterization and compound identification of the wild-type THF class-II riboswitch.
Nucleic Acids Res., 2024
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6LT4
 | | AAA+ ATPase, ClpL from Streptococcus pneumoniae: ATPrS-bound | | Descriptor: | ATP-dependent Clp protease, ATP-binding subunit, MAGNESIUM ION, ... | | Authors: | Kim, G, Lee, S.G, Han, S, Jung, J, Jeong, H.S, Hyun, J.K, Rhee, D.K, Kim, H.M, Lee, S. | | Deposit date: | 2020-01-21 | | Release date: | 2021-01-27 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | ClpL is a functionally active tetradecameric AAA+ chaperone, distinct from hexameric/dodecameric ones.
Faseb J., 34, 2020
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5J50
 | | Structure of tetrameric jacalin complexed with Gal beta-(1,3) GalNAc-alpha-OPNP | | Descriptor: | 1,2-ETHANEDIOL, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | | Authors: | Abhinav, K.V, Sharma, K, Surolia, A, Vijayan, M. | | Deposit date: | 2016-04-01 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of tetrameric jacalin complexed with Gal beta-(1,3) GalNAc-alpha-OPNP
To Be Published
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4XX3
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6BIT
 | | SIRPalpha antibody complex | | Descriptor: | KWAR23 Fab heavy chain, KWAR23 Fab light chain, Tyrosine-protein phosphatase non-receptor type substrate 1 | | Authors: | Ring, N.G, Herndler-Brandstetter, D, Weiskopf, K, Shan, L, Volkmer, J.P, George, B.M, Lietzenmayer, M, McKenna, K.M, Naik, T.J, McCarty, A, Zheng, Y, Ring, A.M, Flavell, R.A, Weissman, I.L. | | Deposit date: | 2017-11-03 | | Release date: | 2017-12-06 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (2.191 Å) | | Cite: | Anti-SIRP alpha antibody immunotherapy enhances neutrophil and macrophage antitumor activity.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6KEI
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one | | Descriptor: | 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Lee, B.I, Park, T.H. | | Deposit date: | 2019-07-04 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research.
Molecules, 26, 2021
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3KFT
 | | Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1,4,5,6-tetrahydro NADH | | Descriptor: | FLAVIN MONONUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pentaerythritol tetranitrate reductase | | Authors: | Pudney, C.R, Levy, C.W, Leys, D, Scrutton, N.S. | | Deposit date: | 2009-10-28 | | Release date: | 2010-02-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evidence to support the hypothesis that promoting vibrations enhance the rate of an enzyme catalyzed H-tunneling reaction.
J.Am.Chem.Soc., 131, 2009
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3R29
 | | Crystal structure of RXRalpha ligand-binding domain complexed with corepressor SMRT2 | | Descriptor: | Nuclear receptor corepressor 2, Retinoic acid receptor RXR-alpha | | Authors: | Zhang, H, Chen, L, Chen, J, Jiang, H, Shen, X. | | Deposit date: | 2011-03-14 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for retinoic x receptor repression on the tetramer.
J.Biol.Chem., 286, 2011
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3R2A
 | | Crystal structure of RXRalpha ligand-binding domain complexed with corepressor SMRT2 and antagonist rhein | | Descriptor: | 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, Nuclear receptor corepressor 2, Retinoic acid receptor RXR-alpha | | Authors: | Zhang, H, Chen, L, Chen, J, Jiang, H, Shen, X. | | Deposit date: | 2011-03-14 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for retinoic x receptor repression on the tetramer.
J.Biol.Chem., 286, 2011
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4QF9
 | | Structure of GluK1 ligand-binding domain (S1S2) in complex with (S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid at 2.28 A resolution | | Descriptor: | (2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Kristensen, C.M, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2014-05-20 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Binding Mode of an alpha-Amino Acid-Linked Quinoxaline-2,3-dione Analogue at Glutamate Receptor Subtype GluK1.
ACS Chem Neurosci, 6, 2015
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3IHG
 | | Crystal structure of a ternary complex of aklavinone-11 hydroxylase with FAD and aklavinone | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, RdmE, SULFATE ION, ... | | Authors: | Lindqvist, Y, Koskiniemi, H, Jansson, A, Sandalova, T, Schneider, G. | | Deposit date: | 2009-07-30 | | Release date: | 2009-09-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Structural basis for substrate recognition and specificity in aklavinone-11-hydroxylase from rhodomycin biosynthesis.
J.Mol.Biol., 393, 2009
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6PJH
 | | HIV-1 Protease NL4-3 WT in Complex with LR3-28 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6PJF
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-44 | | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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4I0T
 | | Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide | | Descriptor: | N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Kuglstatter, A, Slade, M. | | Deposit date: | 2012-11-19 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
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6PEY
 | | MTHFR with mutation Asp120Ala | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase | | Authors: | Gallagher, E.L, Gurney, L.A, Frasco, F.G, Trimmer, E, Bolen, R.L, Collins, K, Garland, E, Halloran, J, Handley-Pendelton, J, Hernandez, V, Leffler, S, Perez, A, Soares, A, Stojanoff, V, Williams, D. | | Deposit date: | 2019-06-21 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Examination of Asp120Ala a Chemically Important Novel Mutation in the Enzyme Mthylenetetrahydrofolate Reductase
To be published
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3FMH
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