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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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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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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2FV9
 | | Crystal structure of TACE in complex with JMV 390-1 | | Descriptor: | ADAM 17, N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2006-01-30 | | Release date: | 2006-03-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.02 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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2FV5
 | | Crystal structure of TACE in complex with IK682 | | Descriptor: | (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE, ADAM 17, ZINC ION | | Authors: | Orth, P, Niu, X. | | Deposit date: | 2006-01-30 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | IK682, a tight binding inhibitor of TACE.
Arch.Biochem.Biophys., 451, 2006
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6XIF
 | | PCSK9(deltaCRD) in complex with cyclic peptide 83 | | Descriptor: | GLYCEROL, Peptide 83, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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6XIE
 | | PCSK9(deltaCRD) in complex with cyclic peptide 77 | | Descriptor: | GLYCEROL, Peptide 77, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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6XIB
 | | PCSK9(deltaCRD) in complex with cyclic peptide 30 | | Descriptor: | GLYCEROL, Peptide 30, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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6XIC
 | | PCSK9(deltaCRD) in complex with cyclic peptide 40 | | Descriptor: | GLYCEROL, Peptide 40, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.377 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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6XID
 | | PCSK9(deltaCRD) in complex with cyclic peptide 51 | | Descriptor: | GLYCEROL, Peptide 51, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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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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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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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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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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3KME
 | | Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor | | Descriptor: | (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2009-11-10 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
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3KMC
 | | Crystal structure of catalytic domain of TACE with tartrate-based inhibitor | | Descriptor: | (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TNF-alpha-converting enzyme, ... | | Authors: | Orth, P. | | Deposit date: | 2009-11-10 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
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3L0V
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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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3L0T
 | | Crystal structure of catalytic domain of TACE with hydantoin inhibitor | | Descriptor: | Disintegrin and metalloproteinase domain-containing protein 17, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2009-12-10 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery and SAR of hydantoin TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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5HU1
 | | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | | Descriptor: | Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.5 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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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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3LEA
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5HDZ
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