4QIN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qin by Molmil](/molmil-images/mine/4qin) | Structure of the human smoothened receptor in complex with SAG1.5 | Descriptor: | 3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide, Smoothened homolog/Soluble cytochrome b562 chimeric protein | Authors: | Wang, C, Wu, H, Evron, T, Vardy, E, Han, G.W, Huang, X.-P, Hufeisen, S.J, Mangano, T.J, Urban, D.J, Katritch, V, Cherezov, V, Caron, M.G, Roth, B.L, Stevens, R.C, GPCR Network (GPCR) | Deposit date: | 2014-05-31 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for Smoothened receptor modulation and chemoresistance to anticancer drugs. Nat Commun, 5, 2014
|
|
2VVC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2vvc by Molmil](/molmil-images/mine/2vvc) | Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W. | Deposit date: | 2008-06-05 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2BOK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bok by Molmil](/molmil-images/mine/2bok) | Factor Xa - cation | Descriptor: | COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM | Authors: | Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F. | Deposit date: | 2005-04-12 | Release date: | 2005-06-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand Angew.Chem.Int.Ed.Engl., 44, 2005
|
|
1IYL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1iyl by Molmil](/molmil-images/mine/1iyl) | Crystal Structure of Candida albicans N-myristoyltransferase with Non-peptidic Inhibitor | Descriptor: | (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE, Myristoyl-CoA:Protein N-Myristoyltransferase | Authors: | Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T. | Deposit date: | 2002-08-29 | Release date: | 2002-12-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors CHEM.BIOL., 9, 2002
|
|
1IYK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1iyk by Molmil](/molmil-images/mine/1iyk) | Crystal structure of candida albicans N-myristoyltransferase with myristoyl-COA and peptidic inhibitor | Descriptor: | MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE, TETRADECANOYL-COA, [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE | Authors: | Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T. | Deposit date: | 2002-08-29 | Release date: | 2002-12-30 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors CHEM.BIOL., 9, 2002
|
|
1B5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1b5b by Molmil](/molmil-images/mine/1b5b) | RAT FERROCYTOCHROME B5 B CONFORMATION, NMR, 1 STRUCTURE | Descriptor: | FERROCYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Dangi, B, Sarma, S, Yan, C, Banville, D, Guiles, R.D. | Deposit date: | 1998-04-06 | Release date: | 1998-06-17 | Last modified: | 2024-04-10 | Method: | SOLUTION NMR | Cite: | The origin of differences in the physical properties of the equilibrium forms of cytochrome b5 revealed through high-resolution NMR structures and backbone dynamic analyses. Biochemistry, 37, 1998
|
|
2CF9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2cf9 by Molmil](/molmil-images/mine/2cf9) | Complex of recombinant human thrombin with an inhibitor | Descriptor: | 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | Deposit date: | 2006-02-17 | Release date: | 2006-06-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors. Org.Biomol.Chem., 4, 2006
|
|
1ROP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1rop by Molmil](/molmil-images/mine/1rop) | |
2CF8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2cf8 by Molmil](/molmil-images/mine/2cf8) | Complex of recombinant human thrombin with an inhibitor | Descriptor: | 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | Authors: | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | Deposit date: | 2006-02-17 | Release date: | 2006-06-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors. Org.Biomol.Chem., 4, 2006
|
|
2XL4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xl4 by Molmil](/molmil-images/mine/2xl4) | LntA, a virulence factor from Listeria monocytogenes | Descriptor: | GLYCEROL, Listeria nuclear targeted protein A | Authors: | Lebreton, A, Job, V, Tham, T.N, Camejo, A, Mattei, P.J, Regnault, B, Cabanes, D, Dessen, A, Cossart, P, Bierne, H. | Deposit date: | 2010-07-19 | Release date: | 2011-02-02 | Last modified: | 2018-10-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A bacterial protein targets the BAHD1 chromatin complex to stimulate type III interferon response. Science, 331, 2011
|
|
2BZ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bz6 by Molmil](/molmil-images/mine/2bz6) | Orally available Factor7a inhibitor | Descriptor: | (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ... | Authors: | Groebke-Zbinden, K, Obst-Sander, U, Hilpert, K, Kuehne, H, Banner, D.W, Boehm, H.J, Stahl, M, Ackermann, J, Alig, L, Weber, L, Wessel, H.P, Riederer, M.A, Tschopp, T.B, Lave, T. | Deposit date: | 2005-08-11 | Release date: | 2006-02-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Dose-Dependant Antithrombotic Activity of an Orally Active Tissue Factor/Factor Viia Inhibitor without Concomitant Enhancement of Bleeding Propensity. Bioorg.Med.Chem., 14, 2006
|
|
6J3L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6j3l by Molmil](/molmil-images/mine/6j3l) | Solution structure of the N-terminal extended protuberant domain of eukaryotic ribosomal stalk protein P0 | Descriptor: | 60S acidic ribosomal protein P0 | Authors: | Choi, K.H.A, Lee, K.M, Yang, L, Wing-Heng Yu, C, Banfield, D.K, Ito, K, Uchiumi, T, Wong, K.B. | Deposit date: | 2019-01-04 | Release date: | 2019-09-04 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural and Mutagenesis Studies Evince the Role of the Extended Protuberant Domain of Ribosomal Protein uL10 in Protein Translation. Biochemistry, 58, 2019
|
|
4EP9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ep9 by Molmil](/molmil-images/mine/4ep9) | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX WITH CoA-site inhibitor | Descriptor: | 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | Deposit date: | 2012-04-17 | Release date: | 2013-04-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein. FEBS Open Bio, 3, 2013
|
|
4AXM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4axm by Molmil](/molmil-images/mine/4axm) | TRIAZINE CATHEPSIN INHIBITOR COMPLEX | Descriptor: | 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide, CATHEPSIN L1, GLYCEROL | Authors: | Ehmke, V, Diederich, F, Banner, D.W, Benz, J. | Deposit date: | 2012-06-13 | Release date: | 2013-05-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L Chemmedchem, 8, 2013
|
|
2CN0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2cn0 by Molmil](/molmil-images/mine/2cn0) | Complex of Recombinant Human Thrombin with a Designed Inhibitor | Descriptor: | 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ... | Authors: | Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | Deposit date: | 2006-05-17 | Release date: | 2006-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket Chemmedchem, 1, 2006
|
|
1Y7X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1y7x by Molmil](/molmil-images/mine/1y7x) | Solution structure of a two-repeat fragment of major vault protein | Descriptor: | Major vault protein | Authors: | Kozlov, G, Vavelyuk, O, Minailiuc, O, Banville, D, Gehring, K, Ekiel, I. | Deposit date: | 2004-12-10 | Release date: | 2005-12-20 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of a two-repeat fragment of major vault protein. J.Mol.Biol., 356, 2006
|
|
2MUS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2mus by Molmil](/molmil-images/mine/2mus) | HADDOCK calculated model of LIN5001 bound to the HET-s amyloid | Descriptor: | 3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid, Heterokaryon incompatibility protein s | Authors: | Hermann, U.S, Schuetz, A.K, Shirani, H, Saban, D, Nuvolone, M, Huang, D.H, Li, B, Ballmer, B, Aslund, A.K.O, Mason, J.J, Rushing, E, Budka, H, Hammarstrom, P, Bockmann, A, Caflisch, A, Meier, B.H, Nilsson, P.K.R, Hornemann, S, Aguzzi, A. | Deposit date: | 2014-09-16 | Release date: | 2017-02-01 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure-based drug design identifies polythiophenes as antiprion compounds. Sci Transl Med, 7, 2015
|
|
2FYO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2fyo by Molmil](/molmil-images/mine/2fyo) | Crystal structure of rat carnitine palmitoyltransferase 2 in space group P43212 | Descriptor: | Carnitine O-palmitoyltransferase II, mitochondrial | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | Deposit date: | 2006-02-08 | Release date: | 2007-02-08 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment Structure, 14, 2006
|
|
1H8M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1h8m by Molmil](/molmil-images/mine/1h8m) | |
2FW3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2fw3 by Molmil](/molmil-images/mine/2fw3) | Crystal structure of rat carnitine palmitoyltransferase 2 in complex with antidiabetic drug ST1326 | Descriptor: | (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUTANOATE, Carnitine O-palmitoyltransferase II, mitochondrial | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | Deposit date: | 2006-02-01 | Release date: | 2007-02-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment Structure, 14, 2006
|
|
2JKH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2jkh by Molmil](/molmil-images/mine/2jkh) | Factor Xa - cation inhibitor complex | Descriptor: | 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Salonen, L.M, Bucher, C, Banner, D.W, Benz, J, Haap, W, Mary, J.L, Schweizer, W.B, Seiler, P, Kuster, O, Diederich, F. | Deposit date: | 2008-08-28 | Release date: | 2009-01-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Cation-Pi Interactions at the Active Site of Factor Xa: Dramatic Enhancement Upon Stepwise N-Alkylation of Ammonium Ions. Angew.Chem.Int.Ed.Engl., 48, 2009
|
|
1IOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1iou by Molmil](/molmil-images/mine/1iou) | |