3NVZ
 
 | | Crystal Structure of Bovine Xanthine Oxidase in Complex with Indole-3-Aldehyde | | Descriptor: | 1H-INDOLE-3-CARBALDEHYDE, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Cao, H, Hille, R. | | Deposit date: | 2010-07-08 | | Release date: | 2011-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Substrate orientation and specificity in xanthine oxidase: crystal structures of the enzyme in complex with indole-3-acetaldehyde and guanine.
Biochemistry, 53, 2014
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4PZX
 | | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | | Descriptor: | (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A. | | Deposit date: | 2014-03-31 | | Release date: | 2014-05-14 | | Last modified: | 2014-10-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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5TZR
 | | GPR40 in complex with partial agonist MK-8666 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid, Free fatty acid receptor 1,Endolysin,Free fatty acid receptor 1, ... | | Authors: | Lu, J, Byrne, N, Patel, S, Sharma, S, Soisson, S.M. | | Deposit date: | 2016-11-22 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40.
Nat. Struct. Mol. Biol., 24, 2017
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4QC6
 | | Crystal structure of aminoglycoside 6'-acetyltransferase-Ie | | Descriptor: | (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecane-17-sulfinic acid 3,5-dioxide (non-preferred name), Bifunctional AAC/APH, FORMIC ACID, ... | | Authors: | Smith, C.A, Toth, M, Weiss, T.M, Frase, H, Vakulenko, S.B. | | Deposit date: | 2014-05-09 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure of the bifunctional aminoglycoside-resistance enzyme AAC(6')-Ie-APH(2'')-Ia revealed by crystallographic and small-angle X-ray scattering analysis.
Acta Crystallogr.,Sect.D, 70, 2014
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6KZK
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6S3I
 | | Crystal structure of helicase Pif1 from Thermus oshimai in complex with ssDNA (dT)18 and ADP-MgF4 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (5'-D(P*TP*TP*TP*TP*T)-3'), MAGNESIUM ION, ... | | Authors: | Dai, Y.X, Chen, W.F, Teng, F.Y, Liu, N.N, Hou, X.M, Dou, S.X, Rety, S, Xi, X.G. | | Deposit date: | 2019-06-25 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.455 Å) | | Cite: | Structural and functional studies of SF1B Pif1 from Thermus oshimai reveal dimerization-induced helicase inhibition.
Nucleic Acids Res., 49, 2021
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3O57
 | | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | | Descriptor: | 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine, ARSENIC, GLYCEROL, ... | | Authors: | Somers, D.O, Neu, M. | | Deposit date: | 2010-07-28 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Bioorg.Med.Chem.Lett., 20, 2010
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4D34
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3- fluorophenethyl)ethan-1-amine | | Descriptor: | 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D2V
 | | Structure of MELK in complex with inhibitors | | Descriptor: | 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | | Deposit date: | 2014-05-13 | | Release date: | 2014-10-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase
Acs Med.Chem.Lett., 6, 2015
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6RLO
 | | Crystal structure of AT1412dm Fab fragment in complex with CD9 large extracellular loop | | Descriptor: | AT1412dm Fab Fragment (Heavy Chain), AT1412dm Fab Fragment (Light Chain), CD9 antigen, ... | | Authors: | Neviani, V, Pearce, N.M, Pos, W, Schotte, R, Spits, H, Gros, P. | | Deposit date: | 2019-05-02 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis of a homo-dimerization site in tetraspanin CD9 targeted by a melanoma patient-derived antibody
To Be Published
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3NS0
 | | X-ray structure of bacteriorhodopsin | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL | | Authors: | Borshchevskiy, V.I. | | Deposit date: | 2010-07-01 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | X-ray-Radiation-Induced Changes in Bacteriorhodopsin Structure.
J.Mol.Biol., 409, 2011
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4CX6
 | | Structure of rat neuronal nitric oxide synthase H341L mutant heme domain in complex with 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2- YL)METHOXY)METHYL)PYRROLIDIN-3-YL)OXY)METHYL)-4-METHYLPYRIDIN-2-AMINE | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-04-03 | | Release date: | 2014-08-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Biochemistry, 53, 2014
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4D33
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.087 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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3NVY
 | | Crystal Structure of Bovine Xanthine Oxidase in Complex with Quercetin | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Cao, H, Hille, R. | | Deposit date: | 2010-07-08 | | Release date: | 2011-01-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray Crystal Structure of a Xanthine Oxidase Complex with the Flavonoid Inhibitor Quercetin.
J Nat Prod, 77, 2014
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4CWW
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4-METHYLPYRIDIN-2-YL)PENTYL) OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE | | Descriptor: | 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-04-03 | | Release date: | 2014-08-13 | | Last modified: | 2014-09-03 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Biochemistry, 53, 2014
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7ZMG
 | | CryoEM structure of mitochondrial complex I from Chaetomium thermophilum (state 1) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Laube, E, Kuehlbrandt, W. | | Deposit date: | 2022-04-19 | | Release date: | 2022-11-30 | | Last modified: | 2022-12-07 | | Method: | ELECTRON MICROSCOPY (2.44 Å) | | Cite: | Conformational changes in mitochondrial complex I of the thermophilic eukaryote Chaetomium thermophilum.
Sci Adv, 8, 2022
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4Q2K
 | | Bovine alpha chymotrypsin bound to a cyclic peptide inhibitor, 5b | | Descriptor: | (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide, Chymotrypsinogen A | | Authors: | Chan, H.Y, Bruning, J.B, Abell, A.D. | | Deposit date: | 2014-04-09 | | Release date: | 2014-07-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Macrocyclic protease inhibitors with reduced peptide character.
Angew.Chem.Int.Ed.Engl., 53, 2014
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7ZMB
 | | CryoEM structure of mitochondrial complex I from Chaetomium thermophilum (state 2) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Laube, E, Kuehlbrandt, W. | | Deposit date: | 2022-04-19 | | Release date: | 2022-11-30 | | Last modified: | 2022-12-07 | | Method: | ELECTRON MICROSCOPY (2.75 Å) | | Cite: | Conformational changes in mitochondrial complex I of the thermophilic eukaryote Chaetomium thermophilum.
Sci Adv, 8, 2022
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4CWY
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(5-(((3R,4R)-4-((6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL) PYRROLIDIN-3-YL)OXY)PENTYL)-4-METHYLPYRIDIN-2-AMINE | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-04-03 | | Release date: | 2014-08-13 | | Last modified: | 2014-09-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Biochemistry, 53, 2014
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4CPS
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4D3B
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4CWV
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(PYRIDIN-2-YL)PENTYL)OXY) PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE | | Descriptor: | 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-04-03 | | Release date: | 2014-08-13 | | Last modified: | 2014-09-03 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Biochemistry, 53, 2014
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4D37
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl) pyrimidin-4-yl]ethanamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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7L81
 | | x-ray structure of the psychrobacter cryohalolentis N-acetyltransferase Pcryo_0637 in the presence of coenzyme A and | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, COENZYME A, ... | | Authors: | Linehan, M.P, Thoden, J.B, Holden, H.M. | | Deposit date: | 2020-12-30 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Characterization of two enzymes from Psychrobacter cryohalolentis that are required for the biosynthesis of an unusual diacetamido-d-sugar.
J.Biol.Chem., 296, 2021
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3NRZ
 | | Crystal Structure of Bovine Xanthine Oxidase in Complex with Hypoxanthine | | Descriptor: | DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Cao, H, Pauff, J.M, Hille, R. | | Deposit date: | 2010-07-01 | | Release date: | 2010-07-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Substrate orientation and catalytic specificity in the action of xanthine oxidase: the sequential hydroxylation of hypoxanthine to uric acid.
J.Biol.Chem., 285, 2010
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