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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1ORK
 | | TET REPRESSOR, CLASS D IN COMPLEX WITH 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEMETHYL-6-DEOXY-TETRACYCLINE | | Descriptor: | 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE, MAGNESIUM ION, TETRACYCLINE REPRESSOR | | Authors: | Orth, P, Schnappinger, D, Sum, P.-E, Ellestad, G.A, Hillen, W, Saenger, W, Hinrichs, W. | | Deposit date: | 1998-05-21 | | Release date: | 1999-06-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the tet repressor in complex with a novel tetracycline, 9-(N,N-dimethylglycylamido)- 6-demethyl-6-deoxy-tetracycline.
J.Mol.Biol., 285, 1999
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1QPI
 | | CRYSTAL STRUCTURE OF TETRACYCLINE REPRESSOR/OPERATOR COMPLEX | | Descriptor: | DNA (5'-D(*CP*CP*TP*AP*TP*CP*AP*AP*TP*GP*AP*TP*AP*GP*A)-3'), DNA (5'-D(*TP*CP*TP*AP*TP*CP*AP*TP*TP*GP*AP*TP*AP*GP*G)-3'), IMIDAZOLE, ... | | Authors: | Orth, P, Schnappinger, D, Hillen, W, Saenger, W, Hinrichs, W. | | Deposit date: | 1999-05-25 | | Release date: | 2000-02-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of gene regulation by the tetracycline inducible Tet repressor-operator system.
Nat.Struct.Biol., 7, 2000
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4XX3
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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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4H1E
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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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1R55
 | | Crystal structure of the catalytic domain of human ADAM 33 | | Descriptor: | (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ADAM 33, CALCIUM ION, ... | | Authors: | Orth, P, Reichert, P, Wang, W, Prosise, W.W, Yarosh-Tomaine, T, Hammond, G, Xiao, L, Mirza, U.A, Zou, J, Strickland, C, Taremi, S.S, Le, H.V, Madison, V. | | Deposit date: | 2003-10-09 | | Release date: | 2004-10-12 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structre of the catalytic domain of human ADAM33
J.Mol.Biol., 335, 2004
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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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5HD0
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5HDU
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5HDV
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5HE7
 | | BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | | Descriptor: | (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1 | | Authors: | Orth, P. | | Deposit date: | 2016-01-05 | | Release date: | 2016-03-16 | | Last modified: | 2016-04-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
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5HE5
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5HDZ
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5HDX
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5HE4
 | | BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | | Descriptor: | (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P. | | Deposit date: | 2016-01-05 | | Release date: | 2016-03-16 | | Last modified: | 2016-04-27 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
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1BJZ
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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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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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