8EQZ
 
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6 | | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Li, Y, Chen, T. | | Deposit date: | 2022-10-11 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7JG8
 | | Cryo-EM structure of bedaquiline-saturated Mycobacterium smegmatis ATP synthase rotational state 1 (backbone model) | | Descriptor: | ATP synthase epsilon chain, ATP synthase gamma chain, ATP synthase subunit a, ... | | Authors: | Guo, H, Courbon, G.M, Rubinstein, J.L. | | Deposit date: | 2020-07-18 | | Release date: | 2020-08-19 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline.
Nature, 589, 2021
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3JWW
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-[(3'S,4'S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2- (3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLIC ACID, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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7JGB
 | | Cryo-EM structure of bedaquiline-free Mycobacterium smegmatis ATP synthase FO region | | Descriptor: | ATP synthase subunit a, ATP synthase subunit b, ATP synthase subunit b-delta, ... | | Authors: | Guo, H, Courbon, G.M, Rubinstein, J.L. | | Deposit date: | 2020-07-18 | | Release date: | 2020-08-19 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline.
Nature, 589, 2021
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3JX5
 | | Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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3APR
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1XQC
 | | X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A resolution | | Descriptor: | (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL, Estrogen receptor | | Authors: | Renaud, J, Bischoff, S.F, Buhl, T, Floersheim, P, Fournier, B, Geiser, M, Halleux, C, Kallen, J, Keller, H.J, Ramage, P. | | Deposit date: | 2004-10-12 | | Release date: | 2005-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Selective Estrogen Receptor Modulators with Conformationally Restricted Side Chains. Synthesis and Structure-Activity Relationship of ERalpha-Selective Tetrahydroisoquinoline Ligands
J.Med.Chem., 48, 2005
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4RVT
 | | MAP4K4 in complex with a pyridin-2(1H)-one derivative | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Richters, A, Becker, C, Kleine, S, Rauh, D. | | Deposit date: | 2014-11-27 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Neuritogenic Militarinone-Inspired 4-Hydroxypyridones Target the Stress Pathway Kinase MAP4K4.
Angew.Chem.Int.Ed.Engl., 54, 2015
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6NV7
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1 | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-04 | | Release date: | 2019-10-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.132 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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3K1N
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1XT7
 | | Daptomycin NMR Structure | | Descriptor: | DAPTOMYCIN, DECANOIC ACID | | Authors: | Ball, L.-J, Goult, C.M, Donarski, J.A, Micklefield, J, Ramesh, V. | | Deposit date: | 2004-10-21 | | Release date: | 2004-11-16 | | Last modified: | 2012-12-12 | | Method: | SOLUTION NMR | | Cite: | NMR Structure Determination and Calcium Binding Effects of Lipopeptide Antibiotic Daptomycin
Org.Biomol.Chem., 2, 2004
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3NN2
 | | Structure of chlorite dismutase from Candidatus Nitrospira defluvii in complex with cyanide | | Descriptor: | CYANIDE ION, Chlorite dismutase, GLYCEROL, ... | | Authors: | Kostan, J, Sjoeblom, B, Maixner, F, Mlynek, G, Furtmueller, P.G, Obinger, C, Wagner, M, Daims, H, Djinovic-Carugo, K. | | Deposit date: | 2010-06-23 | | Release date: | 2010-07-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural and functional characterisation of the chlorite dismutase from the nitrite-oxidizing bacterium "Candidatus Nitrospira defluvii": Identification of a catalytically important amino acid residue
J.Struct.Biol., 172, 2010
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6OKU
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3K7Y
 | | Aspartate Aminotransferase of Plasmodium falciparum | | Descriptor: | ACETATE ION, Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Groves, M.R, Jordanova, R, Jain, R, Wrenger, C, Muller, I.B. | | Deposit date: | 2009-10-13 | | Release date: | 2010-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Specific Inhibition of the Aspartate Aminotransferase of Plasmodium falciparum.
J.Mol.Biol., 405, 2011
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3N1V
 | | Human FPPS COMPLEX WITH FBS_01 | | Descriptor: | (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | Authors: | Rondeau, J.-M. | | Deposit date: | 2010-05-17 | | Release date: | 2010-08-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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1ZKL
 | | Multiple Determinants for Inhibitor Selectivity of Cyclic Nucleotide Phosphodiesterases | | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, High-affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A, MAGNESIUM ION, ... | | Authors: | Wang, H, Liu, Y, Chen, Y, Robinson, H, Ke, H. | | Deposit date: | 2005-05-03 | | Release date: | 2005-07-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Multiple elements jointly determine inhibitor selectivity of cyclic nucleotide phosphodiesterases 4 and 7
J.Biol.Chem., 280, 2005
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1ZBJ
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6G0Q
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated GATA1 peptide (K312ac/K315ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Erythroid transcription factor | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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8F2K
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4RKS
 | | Crystal Structure of Mevalonate-3-Kinase from Thermoplasma acidophilum (Mevalonate Bound) | | Descriptor: | (R)-MEVALONATE, ACETATE ION, GLYCEROL, ... | | Authors: | Vinokur, J.M, Cascio, D, Sawaya, M.R, Bowie, J.U. | | Deposit date: | 2014-10-13 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural analysis of mevalonate-3-kinase provides insight into the mechanisms of isoprenoid pathway decarboxylases.
Protein Sci., 24, 2015
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4S0Q
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1ZD2
 | | Human soluble epoxide hydrolase 4-(3-cyclohexyluriedo)-ethanoic acid complex | | Descriptor: | MAGNESIUM ION, N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE, PHOSPHATE ION, ... | | Authors: | Gomez, G.A, Morisseau, C, Hammock, B.D, Christianson, D.W. | | Deposit date: | 2005-04-14 | | Release date: | 2006-03-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Human soluble epoxide hydrolase: structural basis of inhibition by 4-(3-cyclohexylureido)-carboxylic acids
Protein Sci., 15, 2006
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6CRP
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6CSH
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1ZG8
 | | Crystal Structure of (R)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-sulfanylpropanoic acid Bound to Activated Porcine Pancreatic Carboxypeptidase B | | Descriptor: | (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYLPROPANOIC ACID, ZINC ION, procarboxypeptidase B | | Authors: | Adler, M, Bryant, J, Buckman, B, Islam, I, Larsen, B, Finster, S, Kent, L, May, K, Mohan, R, Yuan, S, Whitlow, M. | | Deposit date: | 2005-04-20 | | Release date: | 2005-07-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of potent thiol-based inhibitors bound to carboxypeptidase b.
Biochemistry, 44, 2005
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