3EWJ
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![BU of 3ewj by Molmil](/molmil-images/mine/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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4YES
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3JZF
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![BU of 3jzf by Molmil](/molmil-images/mine/3jzf) | |
4ZPE
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![BU of 4zpe by Molmil](/molmil-images/mine/4zpe) | |
4ZPF
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![BU of 4zpf by Molmil](/molmil-images/mine/4zpf) | |
3KME
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![BU of 3kme by Molmil](/molmil-images/mine/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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3L0T
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![BU of 3l0t by Molmil](/molmil-images/mine/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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3LEA
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3LGP
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![BU of 3lgp by Molmil](/molmil-images/mine/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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3KMC
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![BU of 3kmc by Molmil](/molmil-images/mine/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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3LNK
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![BU of 3lnk by Molmil](/molmil-images/mine/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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1BJZ
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1A6I
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![BU of 1a6i by Molmil](/molmil-images/mine/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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1FE1
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![BU of 1fe1 by Molmil](/molmil-images/mine/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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1ILX
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![BU of 1ilx by Molmil](/molmil-images/mine/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
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![BU of 1irq by Molmil](/molmil-images/mine/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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4V2G
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![BU of 4v2g by Molmil](/molmil-images/mine/4v2g) | Tetracycline repressor TetR(D) bound to chlortetracycline and iso- chlortetracycline | Descriptor: | 7-CHLOROTETRACYCLINE, ISO-7-CHLORTETRACYCLINE, MAGNESIUM ION, ... | Authors: | Werten, S, Orth, P, Saenger, W, Hinrichs, W. | Deposit date: | 2014-10-09 | Release date: | 2014-12-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Tetracycline Repressor Allostery Does not Depend on Divalent Metal Recognition. Biochemistry, 53, 2014
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4V2F
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![BU of 4v2f by Molmil](/molmil-images/mine/4v2f) | Tetracycline repressor TetR(D), unliganded | Descriptor: | TETRACYCLINE REPRESSOR PROTEIN CLASS D | Authors: | Werten, S, Orth, P, Saenger, W, Hinrichs, W. | Deposit date: | 2014-10-09 | Release date: | 2014-12-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Tetracycline Repressor Allostery Does not Depend on Divalent Metal Recognition. Biochemistry, 53, 2014
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8TX6
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8TX5
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4MC9
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![BU of 4mc9 by Molmil](/molmil-images/mine/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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4MC2
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![BU of 4mc2 by Molmil](/molmil-images/mine/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
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![BU of 4mc6 by Molmil](/molmil-images/mine/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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