5W4V
 
 | | Structure of RORgt bound to a tertiary alcohol | | Descriptor: | (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol, Nuclear receptor ROR-gamma | | Authors: | Spurlino, J, Hars, U. | | Deposit date: | 2017-06-13 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | 6-Substituted quinolines as ROR gamma t inverse agonists.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
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
|
|
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
|
|
3UGQ
 | | Crystal structure of the apo form of the yeast mitochondrial threonyl-tRNA synthetase determined at 2.1 Angstrom resolution | | Descriptor: | POTASSIUM ION, SULFATE ION, Threonyl-tRNA synthetase, ... | | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Cho, C, Soll, D, Simonovic, M. | | Deposit date: | 2011-11-02 | | Release date: | 2012-02-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Yeast mitochondrial threonyl-tRNA synthetase recognizes tRNA isoacceptors by distinct mechanisms and promotes CUN codon reassignment.
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3UGT
 | | Crystal structure of the yeast mitochondrial threonyl-tRNA synthetase - orthorhombic crystal form | | Descriptor: | Threonyl-tRNA synthetase, mitochondrial, ZINC ION | | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Cho, C, Soll, D, Simonovic, M. | | Deposit date: | 2011-11-02 | | Release date: | 2012-02-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Yeast mitochondrial threonyl-tRNA synthetase recognizes tRNA isoacceptors by distinct mechanisms and promotes CUN codon reassignment.
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3UH0
 | | Crystal structure of the yeast mitochondrial threonyl-tRNA synthetase (MST1) in complex with threonyl sulfamoyl adenylate | | Descriptor: | 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE, SULFATE ION, Threonyl-tRNA synthetase, ... | | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Cho, C, Soll, D, Simonovic, M. | | Deposit date: | 2011-11-03 | | Release date: | 2012-02-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Yeast mitochondrial threonyl-tRNA synthetase recognizes tRNA isoacceptors by distinct mechanisms and promotes CUN codon reassignment.
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
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
|
|
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
|
|
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
|
|
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
|
|
4EO4
 | | Crystal structure of the yeast mitochondrial threonyl-tRNA synthetase (MST1) in complex with seryl sulfamoyl adenylate | | Descriptor: | 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, Threonine--tRNA ligase, mitochondrial, ... | | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Soll, D, Simonovic, M. | | Deposit date: | 2012-04-13 | | Release date: | 2012-07-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | The mechanism of pre-transfer editing in yeast mitochondrial threonyl-tRNA synthetase.
J.Biol.Chem., 287, 2012
|
|
2RDL
 | | Hamster Chymase 2 | | Descriptor: | Chymase 2, METHOXYSUCCINYL-ALA-ALA-PRO-ALA-CHLOROMETHYLKETONE INHIBITOR, SULFATE ION | | Authors: | Spurlino, J, Abad, M, Kervinen, J. | | Deposit date: | 2007-09-24 | | Release date: | 2007-10-30 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for elastolytic substrate specificity in rodent alpha-chymases.
J.Biol.Chem., 283, 2008
|
|
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
|
|
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
|
|
2R2M
 | | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors | | Descriptor: | Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ... | | Authors: | Spurlino, J. | | Deposit date: | 2007-08-27 | | Release date: | 2008-08-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
|
|
6W20
 | | ClpAP Disengaged State bound to RepA-GFP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... | | Authors: | Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis.
Nat.Struct.Mol.Biol., 27, 2020
|
|
6W21
 | | ClpAP Engaged2 State bound to RepA-GFP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... | | Authors: | Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis.
Nat.Struct.Mol.Biol., 27, 2020
|
|
6W22
 | | ClpA Engaged1 State bound to RepA-GFP (ClpA Focused Refinement) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... | | Authors: | Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. | | Deposit date: | 2020-03-04 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis.
Nat.Struct.Mol.Biol., 27, 2020
|
|
4W2E
 | | Crystal structure of Elongation Factor 4 (EF4/LepA) bound to the Thermus thermophilus 70S ribosome | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Gagnon, M.G, Lin, J, Steitz, T.A. | | Deposit date: | 2014-06-04 | | Release date: | 2014-10-01 | | Last modified: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of elongation factor 4 bound to a clockwise ratcheted ribosome.
Science, 345, 2014
|
|
4TYA
 | | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | | Descriptor: | 4-(trifluoromethyl)benzoic acid, Polyprotein | | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | | Deposit date: | 2014-07-08 | | Release date: | 2015-05-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Sci Rep, 5, 2015
|
|
4TYB
 | | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | | Descriptor: | (2R)-morpholin-4-yl(phenyl)ethanenitrile, Polyprotein | | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | | Deposit date: | 2014-07-08 | | Release date: | 2015-05-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Sci Rep, 5, 2015
|
|
4TY9
 | | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | | Descriptor: | 5-(trifluoromethyl)pyridin-2-amine, Polyprotein | | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | | Deposit date: | 2014-07-08 | | Release date: | 2015-05-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Sci Rep, 5, 2015
|
|
4TXS
 | | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | | Descriptor: | (4-hydroxyphenyl)acetonitrile, Polyprotein | | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | | Deposit date: | 2014-07-07 | | Release date: | 2015-05-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Sci Rep, 5, 2015
|
|
4TY8
 | | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | | Descriptor: | 6-methyl-2H-chromen-2-one, Polyprotein | | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | | Deposit date: | 2014-07-08 | | Release date: | 2015-05-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Sci Rep, 5, 2015
|
|
6W1Z
 | | ClpAP Engaged1 State bound to RepA-GFP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... | | Authors: | Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis.
Nat.Struct.Mol.Biol., 27, 2020
|
|
