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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4FRS
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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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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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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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6X0S
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6X0T
 | | Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) | | Descriptor: | (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide, Coagulation factor XII, SULFATE ION | | Authors: | Orth, P. | | Deposit date: | 2020-05-17 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.388 Å) | | Cite: | Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h)
To Be Published
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4YES
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4ZPE
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4ZPF
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4ZPG
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1FE1
 | | CRYSTAL STRUCTURE PHOTOSYSTEM II | | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID, CADMIUM ION, CHLOROPHYLL A, ... | | Authors: | Zouni, A, Witt, H.-T, Kern, J, Fromme, P, Krauss, N, Saenger, W, Orth, P. | | Deposit date: | 2000-07-20 | | Release date: | 2001-02-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Crystal structure of photosystem II from Synechococcus elongatus at 3.8 A resolution.
Nature, 409, 2001
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3JZI
 | | Crystal structure of biotin carboxylase from E. Coli in complex with benzimidazole series | | Descriptor: | 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide, Biotin carboxylase | | Authors: | Cheng, C, Shipps, G.W, Yang, Z, Sun, B, Kawahata, N, Soucy, K, Soriano, A, Orth, P, Xiao, L, Mann, P, Black, T. | | Deposit date: | 2009-09-23 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery and optimization of antibacterial AccC inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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1ILX
 | | Excited State Dynamics in Photosystem II Revised. New Insights from the X-ray Structure. | | Descriptor: | 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, CADMIUM ION, CHLOROPHYLL A, ... | | Authors: | Vasilev, S, Orth, P, Zouni, A, Owens, T.G, Bruce, D. | | Deposit date: | 2001-05-09 | | Release date: | 2001-07-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Excited-state dynamics in photosystem II: insights from the x-ray crystal structure.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1IRQ
 | | Crystal structure of omega transcriptional repressor at 1.5A resolution | | Descriptor: | omega transcriptional repressor | | Authors: | Murayama, K, Orth, P, De La Hoz, A.B, Alonso, J.C, Saenger, W. | | Deposit date: | 2001-10-11 | | Release date: | 2001-12-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of omega transcriptional repressor encoded by Streptococcus pyogenes plasmid pSM19035 at 1.5 A resolution.
J.Mol.Biol., 314, 2001
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4MC1
 | | HIV protease in complex with SA526P | | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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4MC2
 | | HIV protease in complex with SA525P | | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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4MC6
 | | HIV protease in complex with SA499 | | Descriptor: | 1,2-ETHANEDIOL, 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea, CHLORIDE ION, ... | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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4MC9
 | | HIV protease in complex with AA74 | | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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3EDZ
 | | Crystal structure of catalytic domain of TACE with hydroxamate inhibitor | | Descriptor: | ADAM 17, CITRIC ACID, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Mazzola, R.D, Zhu, Z, Sinning, L, McKittrick, B, Lavey, B, Spitler, J, Kozlowski, J, Neng-Yang, S, Zhou, G, Guo, Z, Orth, P, Madison, V, Sun, J, Lundell, D, Niu, X. | | Deposit date: | 2008-09-03 | | Release date: | 2008-09-23 | | 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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1CH0
 | | RNASE T1 VARIANT WITH ALTERED GUANINE BINDING SEGMENT | | Descriptor: | CALCIUM ION, CHLORIDE ION, GUANOSINE-2'-MONOPHOSPHATE, ... | | Authors: | Hoeschler, K, Hoier, H, Orth, P, Hubner, B, Saenger, W, Hahn, U. | | Deposit date: | 1999-03-30 | | Release date: | 1999-12-22 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural analysis of an RNase T1 variant with an altered guanine binding segment.
J.Mol.Biol., 294, 1999
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