5W7H
 
 | | Supercharged arPTE variant R5 | | Descriptor: | Phosphotriesterase, ZINC ION | | Authors: | Campbell, E, Grant, J, Wang, Y, Sandhu, M, Williams, R.J, Nisbet, D.R, Perriman, A, Lupton, D, Jackson, C.J. | | Deposit date: | 2017-06-19 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Hydrogel-Immobilized Supercharged Proteins
Adv Biosyst, 2018
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2N1R
 | | NMR Structure of the Myristylated Feline Immunodeficiency Virus Matrix Protein | | Descriptor: | Matrix protein p15 | | Authors: | Brown, L.A, Cox, C, Button, R.J, Baptiste, J, Bahlow, K, Spurrier, V, Luttge, B.G, Kuo, L, Freed, E.O, Summers, M.F, Kyser, J, Summers, H.R. | | Deposit date: | 2015-04-15 | | Release date: | 2015-05-27 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR structure of the myristylated feline immunodeficiency virus matrix protein.
Viruses, 7, 2015
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5V4X
 | | Human glucokinase in complex with novel pyrazole activator. | | Descriptor: | (2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | Authors: | Skene, R.J, Hosfiled, D.J. | | Deposit date: | 2017-03-10 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.
Bioorg. Med. Chem. Lett., 27, 2017
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3PP0
 | | Crystal Structure of the Kinase domain of Human HER2 (erbB2). | | Descriptor: | 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol, Receptor tyrosine-protein kinase erbB-2 | | Authors: | Skene, R.J, Aertgeerts, K, Sogabe, S. | | Deposit date: | 2010-11-23 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
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3O5S
 | | Crystal Structure of the endo-beta-1,3-1,4 glucanase from Bacillus subtilis (strain 168) | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-glucanase, CALCIUM ION | | Authors: | Santos, C.R, Tonoli, C.C.C, Souza, A.R, Furtado, G.P, Ribeiro, L.F, Ward, R.J, Murakami, M.T. | | Deposit date: | 2010-07-28 | | Release date: | 2011-07-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Biochemical and structural characterization of a Beta-1,3 1,4-glucanase from Bacillus subtilis 168
PROCESS BIOCHEM, 46, 2011
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5V4W
 | | Human glucokinase in complex with novel indazole activator. | | Descriptor: | (2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide, Glucokinase, IODIDE ION, ... | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2017-03-10 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.
Bioorg. Med. Chem. Lett., 27, 2017
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3MAX
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2NNE
 | | The Structural Identification of the Interaction Site and Functional State of RBP for its Membrane Receptor | | Descriptor: | CADMIUM ION, GLYCEROL, Major urinary protein 2 | | Authors: | Redondo, C, Bingham, R.J, Vouropoulou, M, Homans, S.W, Findlay, J.B. | | Deposit date: | 2006-10-24 | | Release date: | 2007-10-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of the retinol-binding protein (RBP) interaction site and functional state of RBPs for the membrane receptor.
Faseb J., 22, 2008
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2NND
 | | The Structural Identification of the Interaction Site and Functional State of RBP for its Membrane Receptor | | Descriptor: | 2-ISOBUTYL-3-METHOXYPYRAZINE, CADMIUM ION, Major urinary protein 2 | | Authors: | Redondo, C, Bingham, R.J, Vouropoulou, M, Homans, S.W, Findlay, J.B. | | Deposit date: | 2006-10-24 | | Release date: | 2007-10-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of the retinol-binding protein (RBP) interaction site and functional state of RBPs for the membrane receptor.
Faseb J., 22, 2008
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3R4M
 | | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | | Descriptor: | 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha | | Authors: | Almassy, R.J. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
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3RTP
 | | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | | Deposit date: | 2011-05-03 | | Release date: | 2013-05-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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1HW2
 | | FADR-DNA COMPLEX: TRANSCRIPTIONAL CONTROL OF FATTY ACID METABOLISM IN ECHERICHIA COLI | | Descriptor: | 5'-D(*CP*GP*AP*TP*CP*TP*GP*GP*TP*CP*CP*GP*AP*CP*CP*AP*GP*AP*TP*GP*CP*T)-3', 5'-D(*G*CP*AP*TP*CP*TP*GP*GP*TP*CP*GP*GP*AP*CP*CP*AP*GP*AP*TP*CP*GP*A)-3', FATTY ACID METABOLISM REGULATOR PROTEIN, ... | | Authors: | Xu, Y, Heath, R.J, Li, Z, Rock, C.O, White, S.W. | | Deposit date: | 2001-01-09 | | Release date: | 2001-01-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | The FadR.DNA complex. Transcriptional control of fatty acid metabolism in Escherichia coli.
J.Biol.Chem., 276, 2001
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1HW1
 | | THE FADR-DNA COMPLEX: TRANSCRIPTIONAL CONTROL OF FATTY ACID METABOLISM IN ESCHERICHIA COLI | | Descriptor: | FATTY ACID METABOLISM REGULATOR PROTEIN, SULFATE ION, ZINC ION | | Authors: | Xu, Y, Heath, R.J, Li, Z, Rock, C.O, White, S.W. | | Deposit date: | 2001-01-09 | | Release date: | 2001-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The FadR.DNA complex. Transcriptional control of fatty acid metabolism in Escherichia coli.
J.Biol.Chem., 276, 2001
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1BRC
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1HM3
 | | ACTIVE SITE OF CHONDROITINASE AC LYASE REVEALED BY THE STRUCTURE OF ENZYME-OLIGOSACCHARIDE COMPLEXES AND MUTAGENESIS | | Descriptor: | 2-O-methyl-beta-L-fucopyranose-(1-4)-beta-D-xylopyranose-(1-4)-alpha-D-glucopyranuronic acid-(1-2)-[alpha-L-rhamnopyranose-(1-4)]alpha-D-mannopyranose, CALCIUM ION, CHONDROITINASE AC, ... | | Authors: | Huang, W, Boju, L, Tkalec, L, Su, H, Yang, H.O, Gunay, N.S, Linhardt, R.J, Kim, Y.S, Matte, A, Cygler, M. | | Deposit date: | 2000-12-04 | | Release date: | 2001-05-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Active site of chondroitin AC lyase revealed by the structure of enzyme-oligosaccharide complexes and mutagenesis.
Biochemistry, 40, 2001
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1HM2
 | | ACTIVE SITE OF CHONDROITINASE AC LYASE REVEALED BY THE STRUCTURE OF ENZYME-OLIGOSACCHARIDE COMPLEXES AND MUTAGENESIS | | Descriptor: | 2-O-methyl-beta-L-fucopyranose-(1-4)-beta-D-xylopyranose-(1-4)-alpha-D-glucopyranuronic acid-(1-2)-[alpha-L-rhamnopyranose-(1-4)]alpha-D-mannopyranose, CALCIUM ION, CHONDROITINASE AC, ... | | Authors: | Huang, W, Boju, L, Tkalec, L, Su, H, Yang, H.O, Gunay, N.S, Linhardt, R.J, Kim, Y.S, Matte, A, Cygler, M. | | Deposit date: | 2000-12-04 | | Release date: | 2001-05-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Active site of chondroitin AC lyase revealed by the structure of enzyme-oligosaccharide complexes and mutagenesis.
Biochemistry, 40, 2001
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4MV7
 | | Crystal Structure of Biotin Carboxylase form Haemophilus influenzae in Complex with Phosphonoformate | | Descriptor: | 1,2-ETHANEDIOL, Biotin carboxylase, PHOSPHONOFORMIC ACID | | Authors: | Broussard, T.C, Pakhomova, S, Neau, D.B, Champion, T.S, Bonnot, R.J, Waldrop, G.L. | | Deposit date: | 2013-09-23 | | Release date: | 2015-01-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structural Analysis of Substrate, Reaction Intermediate, and Product Binding in Haemophilus influenzae Biotin Carboxylase.
Biochemistry, 54, 2015
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6BR3
 | | Structure of RORgt in complex with a novel inverse agonist TAK-828. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid | | Authors: | Skene, R.J, Hoffman, I. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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7T47
 | | KRAS G12D (GppCp) with MRTX-1133 | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, ACETATE ION, GLYCEROL, ... | | Authors: | Thomas, N.C, Gunn, R.J, Lawson, J.D, Wang, X, Matthew, M.A. | | Deposit date: | 2021-12-09 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | A Non-covalent KRASG12D Allele Specific Inhibitor Demonstrates Potent Inhibition of KRAS-dependent Signaling and Regression of KRASG12D-mutant Tumors
Nature, 2022
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1BOS
 | | SHIGA-LIKE TOXIN COMPLEXED WITH ITS RECEPTOR | | Descriptor: | SHIGA-LIKE TOXIN I B SUBUNIT, alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose, alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, ... | | Authors: | Ling, H, Boodhoo, A, Hazes, B, Cummings, M.D, Armstrong, G.D, Brunton, J.L, Read, R.J. | | Deposit date: | 1998-01-13 | | Release date: | 1999-02-02 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the shiga-like toxin I B-pentamer complexed with an analogue of its receptor Gb3.
Biochemistry, 37, 1998
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1HQL
 | | The xenograft antigen in complex with the B4 isolectin of Griffonia simplicifolia lectin-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, LECTIN, ... | | Authors: | Tempel, W, Lipscomb, L.A, Rose, J.P, Woods, R.J. | | Deposit date: | 2000-12-18 | | Release date: | 2002-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The xenograft antigen bound to Griffonia simplicifolia lectin 1-B(4). X-ray crystal structure of the complex and molecular dynamics characterization of the binding site.
J.Biol.Chem., 277, 2002
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6CBE
 | | Atomic structure of a rationally engineered gene delivery vector, AAV2.5 | | Descriptor: | Capsid protein VP1 | | Authors: | Burg, M, Rosebrough, C, Drouin, L, Bennett, A, Mietzsch, M, Chipman, P, McKenna, R, Sousa, D, Potter, M, Byrne, B, Kozyreva, O.G, Samulski, R.J, Agbandje-McKenna, M. | | Deposit date: | 2018-02-02 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Atomic structure of a rationally engineered gene delivery vector, AAV2.5.
J. Struct. Biol., 203, 2018
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1IEN
 | | SOLUTION STRUCTURE OF TIA | | Descriptor: | PROTEIN TIA | | Authors: | Sharpe, I.A, Gehrmann, J, Loughnan, M.L, Thomas, L, Adams, D.A, Atkins, A, Palant, E, Craik, D.J, Adams, D.J, Alewood, P.F, Lewis, R.J. | | Deposit date: | 2001-04-10 | | Release date: | 2002-04-03 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | Two new classes of conopeptides inhibit the alpha1-adrenoceptor and noradrenaline transporter.
Nat.Neurosci., 4, 2001
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1IFG
 | | CRYSTAL STRUCTURE OF A MONOMERIC FORM OF GENERAL PROTEASE INHIBITOR, ECOTIN IN ABSENCE OF A PROTEASE | | Descriptor: | ECOTIN | | Authors: | Eggers, C.T, Wang, S.X, Fletterick, R.J, Craik, C.S. | | Deposit date: | 2001-04-12 | | Release date: | 2001-05-18 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The role of ecotin dimerization in protease inhibition.
J.Mol.Biol., 308, 2001
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1IOJ
 | | HUMAN APOLIPOPROTEIN C-I, NMR, 18 STRUCTURES | | Descriptor: | APOC-I | | Authors: | Rozek, A, Sparrow, J.T, Weisgraber, K.H, Cushley, R.J. | | Deposit date: | 1998-05-12 | | Release date: | 1998-08-12 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Conformation of human apolipoprotein C-I in a lipid-mimetic environment determined by CD and NMR spectroscopy.
Biochemistry, 38, 1999
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