1R55
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1r55 by Molmil](/molmil-images/mine/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
|
|
4AUX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aux by Molmil](/molmil-images/mine/4aux) | Tet repressor class D in complex with 9-nitrotetracycline | Descriptor: | (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Orth, P, Saenger, W, Hinrichs, W. | Deposit date: | 2012-05-22 | Release date: | 2012-05-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Tet Repressor Class D in Complex with 9-Nitrotetracycline and Magnesium To be Published
|
|
1R54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1r54 by Molmil](/molmil-images/mine/1r54) | Crystal structure of the catalytic domain of human ADAM33 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADAM 33, CALCIUM ION, ... | Authors: | Orth, P, Reicher, P, Wang, W, Prosise, W.W, Yarosh-Tomaine, T, Hammond, G, Xiao, L, Mirza, U.A, Zou, J, Strickland, C, Taremi, S.S. | Deposit date: | 2003-10-09 | Release date: | 2004-10-12 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structre of the catalytic domain of human ADAM33 J.Mol.Biol., 335, 2004
|
|
1ORK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ork by Molmil](/molmil-images/mine/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
|
|
1QPI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1qpi by Molmil](/molmil-images/mine/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
|
|
4NP4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4np4 by Molmil](/molmil-images/mine/4np4) | Clostridium difficile toxin B CROP domain in complex with FAB domains of neutralizing antibody bezlotoxumab | Descriptor: | Toxin B, bezlotoxumab heavy chain, bezlotoxumab light chain | Authors: | Orth, P, Xiao, L, Hernandez, L.D, Reichert, P, Sheth, P, Beaumont, M, Murgolo, N, Ermakov, G, DiNunzio, E, Racine, F, Karczewski, J, Secore, S, Ingram, R.N, Mayhood, T, Strickland, C, Therien, A.G. | Deposit date: | 2013-11-20 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Mechanism of Action and Epitopes of Clostridium difficile Toxin B-neutralizing Antibody Bezlotoxumab Revealed by X-ray Crystallography. J.Biol.Chem., 289, 2014
|
|
1QEW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1qew by Molmil](/molmil-images/mine/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
|
|
1BJZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1bjz by Molmil](/molmil-images/mine/1bjz) | |
1A6I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
7ROV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rov by Molmil](/molmil-images/mine/7rov) | KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903 | Descriptor: | Cyclic peptide MP-9903, GLYCEROL, Isoform 2B of GTPase KRas, ... | Authors: | Orth, P. | Deposit date: | 2021-08-02 | Release date: | 2021-09-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery of cell active macrocyclic peptides with on-target inhibition of KRAS signaling. Chem Sci, 12, 2021
|
|
7S5H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s5h by Molmil](/molmil-images/mine/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
|
|
7S5G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s5g by Molmil](/molmil-images/mine/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
|
|
3TH9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3th9 by Molmil](/molmil-images/mine/3th9) | Crystal Structure of HIV-1 Protease Mutant Q7K V32I L63I with a cyclic sulfonamide inhibitor | Descriptor: | Gag-Pol polyprotein, tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate | Authors: | Orth, P. | Deposit date: | 2011-08-18 | Release date: | 2011-09-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Design, Synthesis, and X-ray Crystallographic Analysis of a Novel Class of HIV-1 Protease Inhibitors. J.Med.Chem., 54, 2011
|
|
6U26
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6u26 by Molmil](/molmil-images/mine/6u26) | PCSK9 in complex with compound 16 | Descriptor: | 4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid, Proprotein convertase subtilisin/kexin type 9 | Authors: | Orth, P. | Deposit date: | 2019-08-19 | Release date: | 2019-11-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
|
|
7REP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rep by Molmil](/molmil-images/mine/7rep) | |
7REO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7reo by Molmil](/molmil-images/mine/7reo) | |
5HTZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5htz by Molmil](/molmil-images/mine/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
|
|
4XX4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xx4 by Molmil](/molmil-images/mine/4xx4) | |
4XX3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xx3 by Molmil](/molmil-images/mine/4xx3) | |
6XIF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xif by Molmil](/molmil-images/mine/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: | 2024-07-10 | 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
|
|
6XIB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xib by Molmil](/molmil-images/mine/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
|
|
6XIC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xic by Molmil](/molmil-images/mine/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
|
|
6XIE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xie by Molmil](/molmil-images/mine/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
|
|
4R95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r95 by Molmil](/molmil-images/mine/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
|
|
4R92
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r92 by Molmil](/molmil-images/mine/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
|
|