1BJZ
 
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2DDF
 | | Crystal structure of TACE in complex with TAPI-2 | | Descriptor: | ADAM 17, CALCIUM ION, CITRIC ACID, ... | | Authors: | Orth, P. | | Deposit date: | 2006-01-28 | | Release date: | 2006-03-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Stabilization of the autoproteolysis of TNF-alpha converting enzyme (TACE) results in a novel crystal form suitable for structure-based drug design studies.
Protein Eng.Des.Sel., 19, 2006
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3P76
 | | X-ray crystal structure of Aquifex aeolicus LpxC complexed SCH1379777 | | Descriptor: | IMIDAZOLE, N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | | Authors: | Orth, P. | | Deposit date: | 2010-10-12 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design and synthesis of potent Gram-negative specific LpxC inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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2FJ1
 | | Crystal Structure Analysis of Tet Repressor (class D) in Complex with 7-Chlortetracycline-Nickel(II) | | Descriptor: | 7-CHLOROTETRACYCLINE, CHLORIDE ION, NICKEL (II) ION, ... | | Authors: | Orth, P, Saenger, W, Palm, G.J, Hinrichs, W. | | Deposit date: | 2005-12-30 | | Release date: | 2007-01-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Specific binding of divalent metal ions to tetracycline and to the Tet repressor/tetracycline complex.
J.Biol.Inorg.Chem., 13, 2008
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4XX3
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3E8R
 | | Crystal structure of catalytic domain of TACE with hydroxamate inhibitor | | Descriptor: | (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide, ADAM 17, CITRIC ACID, ... | | Authors: | Orth, P. | | Deposit date: | 2008-08-20 | | Release date: | 2008-10-21 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
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3EWJ
 | | Crystal structure of catalytic domain of TACE with carboxylate inhibitor | | Descriptor: | (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid, ADAM 17, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2008-10-15 | | Release date: | 2008-11-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of novel spirocyclopropyl hydroxamate and carboxylate compounds as TACE inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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7REP
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7REO
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7S5G
 | | PCSK9 in complex with compound 19 | | Descriptor: | (2E)-but-2-ene-1,4-diol, GLYCEROL, Propeptide of Proprotein convertase subtilisin/kexin type 9, ... | | Authors: | Orth, P. | | Deposit date: | 2021-09-10 | | Release date: | 2021-11-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.041 Å) | | Cite: | A Series of Novel, Highly Potent, and Orally Bioavailable Next-Generation Tricyclic Peptide PCSK9 Inhibitors.
J.Med.Chem., 64, 2021
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7S5H
 | | PCSK9(deltaCRD) in complex with cyclic peptide 35 | | Descriptor: | (2E)-but-2-ene-1,4-diol, Pro-peptide from Proprotein convertase subtilisin/kexin type 9, Proprotein convertase subtilisin/kexin type 9, ... | | Authors: | Orth, P. | | Deposit date: | 2021-09-10 | | Release date: | 2021-11-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.272 Å) | | Cite: | A Series of Novel, Highly Potent, and Orally Bioavailable Next-Generation Tricyclic Peptide PCSK9 Inhibitors.
J.Med.Chem., 64, 2021
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1QEW
 | | HUMAN CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-A 0201) COMPLEX WITH A NONAMERIC PEPTIDE FROM MELANOMA-ASSOCIATED ANTIGEN 3 (RESIDUES 271-279) | | Descriptor: | PROTEIN (BETA-2-MICROGLOBULIN), PROTEIN (HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, B-35 B* 3501 ALPHA CHAIN), ... | | Authors: | Orth, P, Alings, C, Saenger, W, Ziegler, A. | | Deposit date: | 1999-04-02 | | Release date: | 2003-11-18 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | HUMAN CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-A 0201)
COMPLEX WITH A NONAMERIC PEPTIDE FROM MELANOMA-ASSOCIATED
ANTIGEN 3 (RESIDUES 271-279)
To be Published
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4R91
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R95
 | | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R92
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R8Y
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4R93
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | | Descriptor: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4FRS
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3LGP
 | | Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based inhibitor | | Descriptor: | (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide, Disintegrin and metalloproteinase domain-containing protein 17, ZINC ION | | Authors: | Orth, P. | | Deposit date: | 2010-01-21 | | Release date: | 2010-07-28 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and activity relationships of tartrate-based TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3LNK
 | | Structure of BACE bound to SCH743813 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Orth, P, Cumming, J. | | Deposit date: | 2010-02-02 | | Release date: | 2010-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3LE9
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3O64
 | | Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides | | Descriptor: | (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide, CALCIUM ION, ISOPROPYL ALCOHOL, ... | | Authors: | Orth, P. | | Deposit date: | 2010-07-28 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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1A6I
 | | TET REPRESSOR, CLASS D VARIANT | | Descriptor: | TETRACYCLINE REPRESSOR PROTEIN CLASS D | | Authors: | Orth, P, Cordes, F, Schnappinger, D, Hillen, W, Saenger, W, Hinrichs, W. | | Deposit date: | 1998-02-25 | | Release date: | 1999-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational changes of the Tet repressor induced by tetracycline trapping.
J.Mol.Biol., 279, 1998
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5HU0
 | | BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
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5HTZ
 | | BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide | | Descriptor: | (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1 | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
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