4K5A
 
 | | Co-crystallization with conformation-specific designed ankyrin repeat proteins explains the conformational flexibility of BCL-W | | Descriptor: | Bcl-2-like protein 2, Designed Ankyrin Repeat Protein 013_D12 | | Authors: | Schilling, J, Schoeppe, J, Sauer, E, Plueckthun, A. | | Deposit date: | 2013-04-14 | | Release date: | 2014-04-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Co-Crystallization with Conformation-Specific Designed Ankyrin Repeat Proteins Explains the Conformational Flexibility of BCL-W
J.Mol.Biol., 426, 2014
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1TJZ
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1T4U
 | | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | | Descriptor: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | | Authors: | Spurlino, J. | | Deposit date: | 2004-04-30 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
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4K5B
 | | Co-crystallization with conformation-specific designed ankyrin repeat proteins explains the conformational flexibility of BCL-W | | Descriptor: | Apoptosis regulator BCL-W, Bcl-2-like protein 2 | | Authors: | Schilling, J, Schoeppe, J, Sauer, E, Plueckthun, A. | | Deposit date: | 2013-04-14 | | Release date: | 2014-04-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Co-Crystallization with Conformation-Specific Designed Ankyrin Repeat Proteins Explains the Conformational Flexibility of BCL-W
J.Mol.Biol., 426, 2014
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3PP5
 | | High-resolution structure of the trimeric Scar/WAVE complex precursor Brk1 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, Brk1, ... | | Authors: | Linkner, J, Witte, G, Curth, U, Faix, J. | | Deposit date: | 2010-11-24 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | High-resolution X-ray structure of the trimeric Scar/WAVE-complex precursor Brk1.
Plos One, 6, 2011
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1T4V
 | | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | | Descriptor: | Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin | | Authors: | Spurlino, J. | | Deposit date: | 2004-04-30 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
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1W5W
 | | HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | | Descriptor: | (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE, POL POLYPROTEIN | | Authors: | Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T. | | Deposit date: | 2004-08-10 | | Release date: | 2004-12-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy
Eur.J.Biochem., 271, 2004
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1WCU
 | | CBM29_1, A Family 29 Carbohydrate Binding Module from Piromyces equi | | Descriptor: | GLYCEROL, NON-CATALYTIC PROTEIN 1 | | Authors: | Flint, J, Bolam, D.N, Nurizzo, D, Taylor, E.J, Williamson, M.P, Walters, C, Davis, G.J, Gilbert, H.J. | | Deposit date: | 2004-11-22 | | Release date: | 2005-03-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Probing the Mechanism of Ligand Recognition in Family 29 Carbohydrate-Binding Modules
J.Biol.Chem., 280, 2005
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4K5C
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1Z2T
 | | NMR structure study of anchor peptide Ser65-Leu87 of enzyme acholeplasma laidlawii Monoglycosyldiacyl Glycerol Synthase (alMGS) in DHPC micelles | | Descriptor: | Anchor peptide Ser65-Leu87 of alMGS | | Authors: | Lind, J, Barany-Wallje, E, Ramo, T, Wieslander, A, Maler, L. | | Deposit date: | 2005-03-09 | | Release date: | 2006-03-21 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure, position of and membrane-interaction of a putative membrane-anchoring domain of alMGS
To be Published
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1G35
 | | CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR, AHA024 | | Descriptor: | 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2000-10-23 | | Release date: | 2001-06-06 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
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1G2K
 | | HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047 | | Descriptor: | 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE, PROTEASE RETROPEPSIN | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2000-10-20 | | Release date: | 2001-06-01 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
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6CVH
 | | Identification and biological evaluation of thiazole-based inverse agonists of RORgt | | Descriptor: | Nuclear receptor ROR-gamma, trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid | | Authors: | Spurlino, J, Milligan, C. | | Deposit date: | 2018-03-28 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t.
Bioorg. Med. Chem. Lett., 28, 2018
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3DM6
 | | Beta-secretase 1 complexed with statine-based inhibitor | | Descriptor: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | | Authors: | Lindberg, J, Borkakoti, N, Nystrom, S. | | Deposit date: | 2008-06-30 | | Release date: | 2008-12-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues
Bioorg.Med.Chem., 16, 2008
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4DPF
 | | BACE-1 in complex with a HEA-macrocyclic type inhibitor | | Descriptor: | Beta-secretase 1, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide | | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-07-11 | | Last modified: | 2013-01-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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4DPI
 | | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | | Descriptor: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-07-11 | | Last modified: | 2013-01-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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1Q8N
 | | Solution Structure of the Malachite Green RNA Binding Aptamer | | Descriptor: | MALACHITE GREEN, RNA Aptamer | | Authors: | Flinders, J, DeFina, S.C, Brackett, D.M, Baugh, C, Wilson, C, Dieckmann, T. | | Deposit date: | 2003-08-21 | | Release date: | 2004-03-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Recognition of planar and nonplanar ligands in the malachite green-RNA aptamer complex.
Chembiochem, 5, 2004
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1IKX
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1IKV
 | | K103N Mutant HIV-1 Reverse Transcriptase in Complex with Efivarenz | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, POL POLYPROTEIN | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2001-05-07 | | Release date: | 2001-06-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant.
Eur.J.Biochem., 269, 2002
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2BO6
 | | DISSECTION OF MANNOSYLGLYCERATE SYNTHASE: AN ARCHETYPAL MANNOSYLTRANSFERASE | | Descriptor: | (2R)-2,3-DIHYDROXYPROPANOIC ACID, MANGANESE (II) ION, MANNOSYLGLYCERATE SYNTHASE | | Authors: | Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2005-04-08 | | Release date: | 2005-06-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural Dissection and High-Throughput Screening of Mannosylglyceerate Synthase
Nat.Struct.Mol.Biol., 12, 2005
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1IKY
 | | HIV-1 Reverse Transcriptase in Complex with the Inhibitor MSC194 | | Descriptor: | 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA, POL POLYPROTEIN | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2001-05-07 | | Release date: | 2001-06-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant.
Eur.J.Biochem., 269, 2002
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2BO8
 | | DISSECTION OF MANNOSYLGLYCERATE SYNTHASE: AN ARCHETYPAL MANNOSYLTRANSFERASE | | Descriptor: | CHLORIDE ION, GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRANOSYL ESTER, ... | | Authors: | Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2005-04-08 | | Release date: | 2005-06-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural dissection and high-throughput screening of mannosylglycerate synthase.
Nat. Struct. Mol. Biol., 12, 2005
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2BO7
 | | DISSECTION OF MANNOSYLGLYCERATE SYNTHASE: AN ARCHETYPAL MANNOSYLTRANSFERASE | | Descriptor: | COBALT (II) ION, GUANOSINE-5'-DIPHOSPHATE, MANNOSYLGLYCERATE SYNTHASE | | Authors: | Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2005-04-08 | | Release date: | 2005-06-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural dissection and high-throughput screening of mannosylglycerate synthase.
Nat. Struct. Mol. Biol., 12, 2005
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2BO4
 | | Dissection of mannosylglycerate synthase: an archetypal mannosyltransferase | | Descriptor: | CITRATE ANION, MANNOSYLGLYCERATE SYNTHASE | | Authors: | Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2005-04-07 | | Release date: | 2005-06-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Dissection and High-Throughput Screening of Mannosylglyceerate Synthase
Nat.Struct.Mol.Biol., 12, 2005
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1Q9J
 | | Structure of polyketide synthase associated protein 5 from Mycobacterium tuberculosis | | Descriptor: | Polyketide synthase associated protein 5 | | Authors: | Buglino, J, Onwueme, K.C, Quadri, L.E, Lima, C.D, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2003-08-25 | | Release date: | 2004-05-25 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal Structure of PapA5, a Phthiocerol Dimycocerosyl Transferase from Mycobacterium tuberculosis
J.Biol.Chem., 279, 2004
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