5LDK
 
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5LDP
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2ZFS
 | | Exploring trypsin S3 pocket | | Descriptor: | CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-10 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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6E1W
 | | Crystal structure of a class I PreQ1 riboswitch complexed with PreQ1 | | Descriptor: | 2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R. | | Deposit date: | 2018-07-10 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
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6E1U
 | | Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 2: 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine | | Descriptor: | 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine, MAGNESIUM ION, RNA (33-MER) | | Authors: | Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R. | | Deposit date: | 2018-07-10 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
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5LDO
 | | Crystal structure of E.coli LigT complexed with 3'-AMP | | Descriptor: | RNA 2',3'-cyclic phosphodiesterase, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate | | Authors: | Myllykoski, M, Kursula, P. | | Deposit date: | 2016-06-27 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.752 Å) | | Cite: | Structural aspects of nucleotide ligand binding by a bacterial 2H phosphoesterase.
PLoS ONE, 12, 2017
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3MOM
 | | Structure of holo HasAp H32A mutant complexed with imidazole from Pseudomonas aeruginosa to 2.25A Resolution | | Descriptor: | Heme acquisition protein HasAp, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lovell, S, Battaile, K.P, Jepkorir, G, Rodriguez, J.C, Rui, H, Im, W, Alontaga, A.Y, Yukl, E, Moenne-Loccoz, P, Rivera, M. | | Deposit date: | 2010-04-22 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosa.
J.Am.Chem.Soc., 132, 2010
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5LDQ
 | | Crystal structure of E.coli LigT complexed with NADP+ | | Descriptor: | CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PENTAETHYLENE GLYCOL, ... | | Authors: | Myllykoski, M, Kursula, P. | | Deposit date: | 2016-06-27 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural aspects of nucleotide ligand binding by a bacterial 2H phosphoesterase.
PLoS ONE, 12, 2017
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6D73
 | | Cryo-EM structure of the zebrafish TRPM2 channel in the presence of Ca2+ | | Descriptor: | CALCIUM ION, Transient receptor potential cation channel, subfamily M | | Authors: | Yin, Y, Wu, M, Borschel, W.F, Lander, G.C, Lee, S.-Y. | | Deposit date: | 2018-04-23 | | Release date: | 2019-05-15 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Visualizing structural transitions of ligand-dependent gating of the TRPM2 channel.
Nat Commun, 10, 2019
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7W5U
 | | Acetyl-CoA Carboxylase-AccB | | Descriptor: | Acetyl-CoA carboxylase complex, beta-chain, GLYCEROL, ... | | Authors: | Ali, I, Zheng, J. | | Deposit date: | 2021-11-30 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Crystal structure of Acetyl-CoA carboxylase (AccB) from Streptomyces antibioticus and insights into the substrate-binding through in silico mutagenesis and biophysical investigations.
Comput Biol Med, 145, 2022
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19GS
 | | Glutathione s-transferase p1-1 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION, GLUTATHIONE, ... | | Authors: | Oakley, A.J, Lo Bello, M, Parker, M.W. | | Deposit date: | 1997-12-14 | | Release date: | 1998-12-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The ligandin (non-substrate) binding site of human Pi class glutathione transferase is located in the electrophile binding site (H-site).
J.Mol.Biol., 291, 1999
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5AIP
 | | Crystal structure of NadR in complex with 4-hydroxyphenylacetate | | Descriptor: | 4-HYDROXYPHENYLACETATE, TRANSCRIPTIONAL REGULATOR, MARR FAMILY | | Authors: | Liguori, A, Malito, E, Bottomley, M.J. | | Deposit date: | 2015-02-16 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular Basis of Ligand-Dependent Regulation of Nadr, the Transcriptional Repressor of Meningococcal Virulence Factor Nada.
Plos Pathog., 12, 2016
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4E4K
 | | Crystal Structure of PPARgamma with the ligand JO21 | | Descriptor: | (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Pochetti, G, Montanari, R, Loiodice, F, Fracchiolla, G, Laghezza, A, Carbonara, G, Piemontese, L, Lavecchia, A, Novellino, E. | | Deposit date: | 2012-03-13 | | Release date: | 2013-01-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | New 2-(Aryloxy)-3-phenylpropanoic Acids as Peroxisome Proliferator-Activated Receptor alpha/gamma Dual Agonists Able To Upregulate Mitochondrial Carnitine Shuttle System Gene Expression.
J.Med.Chem., 56, 2013
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5W8W
 | | Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 - new refinement | | Descriptor: | Metallo-beta-lactamase type 2, SULFATE ION, UNKNOWN ATOM OR ION, ... | | Authors: | Gonzalez, J.M, Shabalin, I.G, Raczynska, J.E, Jaskolski, M, Minor, W, Wlodawer, A, Gonzalez, M.M, Vila, A.J. | | Deposit date: | 2017-06-22 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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2L28
 | | Solution structure of lactobacillus casei dihydrofolate reductase apo-form, 25 conformers | | Descriptor: | Dihydrofolate reductase | | Authors: | Polshakov, V.I, Birdsall, B, Feeney, J. | | Deposit date: | 2010-08-13 | | Release date: | 2011-04-06 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | NMR Structures of Apo L. casei Dihydrofolate Reductase and Its Complexes with Trimethoprim and NADPH: Contributions to Positive Cooperative Binding from Ligand-Induced Refolding, Conformational Changes, and Interligand Hydrophobic Interactions.
Biochemistry, 50, 2011
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2I4P
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2ZHD
 | | Exploring trypsin S3 pocket | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-04 | | Release date: | 2009-02-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2ZFT
 | | Exploring trypsin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-11 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
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2NZI
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1D6O
 | | NATIVE FKBP | | Descriptor: | AMMONIUM ION, PROTEIN (FK506-BINDING PROTEIN), SULFATE ION | | Authors: | Burkhard, P, Taylor, P, Walkinshaw, M.D. | | Deposit date: | 1999-10-15 | | Release date: | 1999-10-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray structures of small ligand-FKBP complexes provide an estimate for hydrophobic interaction energies.
J.Mol.Biol., 295, 2000
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2IJ3
 | | Structure of the A264H mutant of cytochrome P450 BM3 | | Descriptor: | Cytochrome P450 BM3, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Toogood, H.S, Leys, D. | | Deposit date: | 2006-09-29 | | Release date: | 2006-11-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and spectroscopic characterization of P450 BM3 mutants with unprecedented P450 heme iron ligand sets. New heme ligation states influence conformational equilibria in P450 BM3.
J.Biol.Chem., 282, 2007
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1K7D
 | | Penicillin Acylase with Phenyl Proprionic Acid | | Descriptor: | CALCIUM ION, Penicillin Acylase alpha subunit, R-2-PHENYL-PROPRIONIC ACID, ... | | Authors: | Hensgens, C.M.H, Keizer, E, Snijder, H.J, Dijkstra, B.W. | | Deposit date: | 2001-10-19 | | Release date: | 2003-09-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural and kinetic studies on ligand binding in wild-type and active-site mutants of penicillin acylase.
Protein Eng.Des.Sel., 17, 2004
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7ZB9
 | | Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole in the absence of glycerol (NoCryo) | | Descriptor: | CHLORIDE ION, CYP124 in complex with inhibitor carbethoxyhexyl imidazole, MAGNESIUM ION, ... | | Authors: | Bukhdruker, S, Varaksa, T, Marin, E, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2022-03-23 | | Release date: | 2023-01-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural insights into the effects of glycerol on ligand binding to cytochrome P450.
Acta Crystallogr D Struct Biol, 79, 2023
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1K5Q
 | | PENICILLIN ACYLASE, MUTANT COMPLEXED WITH PAA | | Descriptor: | 2-PHENYLACETIC ACID, CALCIUM ION, PENICILLIN G ACYLASE ALPHA SUBUNIT, ... | | Authors: | Hensgens, C.M.H, Keizer, E, Snijder, H.J, Dijkstra, B.W. | | Deposit date: | 2001-10-12 | | Release date: | 2003-09-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structural and kinetic studies on ligand binding in wild-type and active-site mutants of penicillin acylase.
Protein Eng.Des.Sel., 17, 2004
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6LN4
 | | Estrogen-related receptor beta(ERR2) in complex with PGC1a-2a | | Descriptor: | 10-mer from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Steroid hormone receptor ERR2 | | Authors: | Yao, B.Q, Li, Y. | | Deposit date: | 2019-12-28 | | Release date: | 2020-10-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structural Insights into the Specificity of Ligand Binding and Coactivator Assembly by Estrogen-Related Receptor beta.
J.Mol.Biol., 432, 2020
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