3OJD
 
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7SFQ
 | | EmrE S64V Mutant Bound to tetra(4-fluorophenyl)phosphonium at pH 8.0 | | Descriptor: | Multidrug transporter EmrE, tetrakis(4-fluorophenyl)phosphanium | | Authors: | Shcherbakov, A.A, Spreacker, P.J, Dregni, A.J, Henzler-Wildman, K.A, Hong, M. | | Deposit date: | 2021-10-04 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | High-pH structure of EmrE reveals the mechanism of proton-coupled substrate transport.
Nat Commun, 13, 2022
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4HBW
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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4GPJ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand | | Descriptor: | (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Heightman, T.D, Brennan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4, 2013
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1PXG
 | | Crystal structure of the mutated tRNA-guanine transglycosylase (TGT) D280E complexed with preQ1 | | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Kittendorf, J.D, Sgraja, T, Reuter, K, Klebe, G, Garcia, G.A. | | Deposit date: | 2003-07-04 | | Release date: | 2003-09-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | An essential role for aspartate 264 in catalysis by tRNA-guanine transglycosylase from Escherichia coli.
J.Biol.Chem., 278, 2003
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1R2R
 | | CRYSTAL STRUCTURE OF RABBIT MUSCLE TRIOSEPHOSPHATE ISOMERASE | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Aparicio, R, Ferreira, S.T, Polikarpov, I. | | Deposit date: | 2003-09-29 | | Release date: | 2003-12-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Closed conformation of the active site loop of rabbit muscle triosephosphate isomerase in the absence of substrate: evidence of conformational heterogeneity.
J.Mol.Biol., 334, 2003
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1PW6
 | | Low Micromolar Small Molecule Inhibitor of IL-2 | | Descriptor: | 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE, Interleukin-2, SULFATE ION | | Authors: | Thanos, C.D, Randal, M, Wells, J.A. | | Deposit date: | 2003-06-30 | | Release date: | 2004-01-13 | | Last modified: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Potent small-molecule binding to a dynamic hot spot on IL-2.
J.Am.Chem.Soc., 125, 2003
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4HBY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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1JFG
 | | TRICHODIENE SYNTHASE FROM FUSARIUM SPOROTRICHIOIDES COMPLEXED WITH DIPHOSPHATE | | Descriptor: | GLYCEROL, MAGNESIUM ION, PYROPHOSPHATE 2-, ... | | Authors: | Rynkiewicz, M.J, Cane, D.E, Christianson, D.W. | | Deposit date: | 2001-06-20 | | Release date: | 2001-11-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of trichodiene synthase from Fusarium sporotrichioides provides mechanistic inferences on the terpene cyclization cascade.
Proc.Natl.Acad.Sci.USA, 98, 2001
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3QM4
 | | Human Cytochrome P450 (CYP) 2D6 - Prinomastat Complex | | Descriptor: | Cytochrome P450 2D6, NICKEL (II) ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | | Deposit date: | 2011-02-03 | | Release date: | 2012-02-15 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structure of Human Cytochrome P450 2D6 with Prinomastat Bound.
J.Biol.Chem., 287, 2012
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5DAD
 | | Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014 | | Descriptor: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile, Kelch-like ECH-associated protein 1 | | Authors: | Huerta, C, Jiang, X, Trevino, I, Bender, C.F, Swinger, K.K, Stoll, V.S, Ferguson, D.A, Thomas, P.J, Probst, B, Dulubova, I, Visnick, M, Wigley, W.C. | | Deposit date: | 2015-08-19 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding.
Biochim.Biophys.Acta, 1860, 2016
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3WT5
 | | A mixed population of antagonist and agonist binding conformers in a single crystal explains partial agonism against vitamin D receptor: Active vitamin D analogues with 22R-alkyl group | | Descriptor: | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | | Deposit date: | 2014-04-08 | | Release date: | 2014-06-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Mixed Population of Antagonist and Agonist Binding Conformers in a Single Crystal Explains Partial Agonism against Vitamin D Receptor: Active Vitamin D Analogues with 22R-Alkyl Group.
J.Med.Chem., 57, 2014
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3WW3
 | | X-ray structures of Cellulomonas parahominis L-ribose isomerase with no ligand | | Descriptor: | L-ribose isomerase, MANGANESE (II) ION | | Authors: | Terami, Y, Yoshida, H, Takata, G, Kamitori, S. | | Deposit date: | 2014-06-13 | | Release date: | 2015-04-29 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Essentiality of tetramer formation of Cellulomonas parahominis L-ribose isomerase involved in novel L-ribose metabolic pathway.
Appl.Microbiol.Biotechnol., 99, 2015
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7ZWN
 | | Crystal structure of human BCL6 BTB domain in complex with a WVIP peptide | | Descriptor: | 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ... | | Authors: | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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6CD9
 | | GID4 in complex with a peptide | | Descriptor: | Glucose-induced degradation protein 4 homolog, Tetrapeptide PSRW, UNKNOWN ATOM OR ION | | Authors: | Dong, C, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-08 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Molecular basis of GID4-mediated recognition of degrons for the Pro/N-end rule pathway.
Nat. Chem. Biol., 14, 2018
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1AFE
 | | HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP | | Descriptor: | 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ... | | Authors: | De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P. | | Deposit date: | 1997-03-06 | | Release date: | 1997-12-03 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study.
J.Mol.Biol., 269, 1997
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1DY4
 | | CBH1 IN COMPLEX WITH S-PROPRANOLOL | | Descriptor: | 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, ... | | Authors: | Stahlberg, J, Henriksson, H, Divne, C, Isaksson, R, Pettersson, G, Johansson, G, Jones, T.A. | | Deposit date: | 2000-01-26 | | Release date: | 2000-12-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis for Enantiomer Binding and Separation of a Common Beta-Blocker: Crystal Structure of Cellobiohydrolase Cel7A with Bound (S)-Propranolol at 1.9 A Resolution
J.Mol.Biol., 305, 2001
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6X83
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7ZZL
 | | Crystal structure of CYP106A1 | | Descriptor: | COBALT (II) ION, Cytochrome P450, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Carius, Y, Kiss, F, Hutter, M, Bernhardt, R, Lancaster, C.R.D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-04-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural comparison of the cytochrome P450 enzymes CYP106A1 and CYP106A2 provides insight into their differences in steroid conversion.
Febs Lett., 596, 2022
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1T88
 | | Crystal Structure of the Ferrous Cytochrome P450cam (C334A) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Cytochrome P450-cam, ... | | Authors: | Nagano, S, Tosha, T, Ishimori, K, Morishima, I, Poulos, T.L. | | Deposit date: | 2004-05-11 | | Release date: | 2004-05-25 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the cytochrome p450cam mutant that exhibits the same spectral perturbations induced by putidaredoxin binding.
J.Biol.Chem., 279, 2004
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4HBX
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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4TWE
 | | Structure of ligand-free N-acetylated-alpha-linked-acidic-dipeptidase like protein (NAALADaseL) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Tykvart, J, Barinka, C, Lubkowski, J, Sacha, P, Konvalinka, J. | | Deposit date: | 2014-06-30 | | Release date: | 2015-03-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and biochemical characterization of a novel aminopeptidase from human intestine.
J.Biol.Chem., 290, 2015
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3UN8
 | | Yeast 20S proteasome in complex with PR-957 (epoxide) | | Descriptor: | 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol, Proteasome component C1, Proteasome component C11, ... | | Authors: | Huber, E, Basler, M, Schwab, R, Heinemeyer, W, Kirk, C, Groettrup, M, Groll, M. | | Deposit date: | 2011-11-15 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity.
Cell(Cambridge,Mass.), 148, 2012
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3NFN
 | | Recognition of peptide-MHC by a V-delta/V-beta TCR | | Descriptor: | 10-mer peptide from Protein Nef, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Shi, Y, Qi, J, Gao, F, Gao, G.F. | | Deposit date: | 2010-06-10 | | Release date: | 2011-07-13 | | Last modified: | 2013-09-11 | | Method: | X-RAY DIFFRACTION (2.392 Å) | | Cite: | Plasticity of human CD8 alpha alpha binding to peptide-HLA-A*2402
Mol.Immunol., 48, 2011
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8ACN
 | | CRYSTAL STRUCTURES OF ACONITASE WITH ISOCITRATE AND NITROISOCITRATE BOUND | | Descriptor: | ACONITASE, IRON/SULFUR CLUSTER, NITROISOCITRIC ACID | | Authors: | Lauble, H, Kennedy, M.C, Beinert, H, Stout, C.D. | | Deposit date: | 1991-05-15 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of aconitase with isocitrate and nitroisocitrate bound.
Biochemistry, 31, 1992
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