3KW9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3kw9 by Molmil](/molmil-images/mine/3kw9) | |
3KWZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3kwz by Molmil](/molmil-images/mine/3kwz) | |
2Q8S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2q8s by Molmil](/molmil-images/mine/2q8s) | |
4CPF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cpf by Molmil](/molmil-images/mine/4cpf) | Wild-type streptavidin in complex with love-hate ligand 3 (LH3) | Descriptor: | STREPTAVIDIN, methyl 4-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H- thieno[3,4-d]imidazolidin-4-yl]pentanehydrazido}-3- [4-(methoxycarbonyl)phenyl]phenyl)benzoate | Authors: | Fairhead, M, Shen, D, Chan, L.K.M, Lowe, E.D, Donohoe, T.J, Howarth, M. | Deposit date: | 2014-02-06 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Love-Hate Ligands for High Resolution Analysis of Strain in Ultra-Stable Protein/Small Molecule Interaction. Bioorg.Med.Chem., 22, 2014
|
|
4CPH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cph by Molmil](/molmil-images/mine/4cph) | trans-divalent streptavidin with love-hate ligand 4 | Descriptor: | 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide, STREPTAVIDIN | Authors: | Fairhead, M, Shen, D, Chan, L.K.M, Lowe, E.D, Donohoe, T.J, Howarth, M. | Deposit date: | 2014-02-06 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Love-Hate Ligands for High Resolution Analysis of Strain in Ultra-Stable Protein/Small Molecule Interaction. Bioorg.Med.Chem., 22, 2014
|
|
4CPI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cpi by Molmil](/molmil-images/mine/4cpi) | streptavidin A86D mutant with love-hate ligand 4 | Descriptor: | 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Fairhead, M, Shen, D, Chan, L.K.M, Lowe, E.D, Donohoe, T.J, Howarth, M. | Deposit date: | 2014-02-06 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Love-Hate Ligands for High Resolution Analysis of Strain in Ultra-Stable Protein/Small Molecule Interaction. Bioorg.Med.Chem., 22, 2014
|
|
3H0E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h0e by Molmil](/molmil-images/mine/3h0e) | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3 | Descriptor: | (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol, Caspase-3 | Authors: | Xu, W. | Deposit date: | 2009-04-09 | Release date: | 2009-11-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3 Bioorg.Med.Chem., 17, 2009
|
|
3PX9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3px9 by Molmil](/molmil-images/mine/3px9) | |
4FEQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4feq by Molmil](/molmil-images/mine/4feq) | Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) | Descriptor: | 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase receptor TYRO3 | Authors: | Ohren, J.F, Powell, N.A, Kohrt, J.T, Perrin, L.A. | Deposit date: | 2012-05-30 | Release date: | 2013-03-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg.Med.Chem.Lett., 23, 2013
|
|
2YK9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2yk9 by Molmil](/molmil-images/mine/2yk9) | Tricyclic series of Hsp90 inhibitors | Descriptor: | 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-26 | Release date: | 2011-10-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
|
|
3UKR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ukr by Molmil](/molmil-images/mine/3ukr) | Crystal structure of Bos taurus Arp2/3 complex with bound inhibitor CK-666 | Descriptor: | 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide, Actin-related protein 2, Actin-related protein 2/3 complex subunit 1B, ... | Authors: | Nolen, B.J, Han, M. | Deposit date: | 2011-11-09 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Structural characterization and computer-aided optimization of a small-molecule inhibitor of the Arp2/3 complex, a key regulator of the actin cytoskeleton. Chemmedchem, 7, 2012
|
|
3Q0Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q0z by Molmil](/molmil-images/mine/3q0z) | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5h-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, RNA-directed RNA polymerase, SULFATE ION | Authors: | Sheriff, S. | Deposit date: | 2010-12-16 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Syntheses and initial evaluation of a series of indolo-fused heterocyclic inhibitors of the polymerase enzyme (NS5B) of the hepatitis C virus. Bioorg.Med.Chem.Lett., 21, 2011
|
|
2YKB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ykb by Molmil](/molmil-images/mine/2ykb) | Tricyclic series of Hsp90 inhibitors | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-SUCCINAMIDE | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-26 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
|
|
2YKC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ykc by Molmil](/molmil-images/mine/2ykc) | Tricyclic series of Hsp90 inhibitors | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-26 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
|
|
3QGH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qgh by Molmil](/molmil-images/mine/3qgh) | |
3QGI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qgi by Molmil](/molmil-images/mine/3qgi) | |
2YKJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ykj by Molmil](/molmil-images/mine/2ykj) | Tricyclic series of Hsp90 inhibitors | Descriptor: | 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-27 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
|
|
2YJW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2yjw by Molmil](/molmil-images/mine/2yjw) | Tricyclic series of Hsp90 inhibitors | Descriptor: | 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-24 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
|
|
3GNV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3gnv by Molmil](/molmil-images/mine/3gnv) | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 1b | Descriptor: | (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, GLYCEROL, RNA-directed RNA polymerase | Authors: | De Bondt, H, Nyanguile, O. | Deposit date: | 2009-03-18 | Release date: | 2009-10-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase. J.Med.Chem., 52, 2009
|
|
3H5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h5b by Molmil](/molmil-images/mine/3h5b) | Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031 | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Tie, Y, Wang, Y.F, Weber, I.T. | Deposit date: | 2009-04-21 | Release date: | 2009-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Design of HIV-1 protease inhibitors with pyrrolidinones and oxazolidinones as novel P1'-ligands to enhance backbone-binding interactions with protease: synthesis, biological evaluation, and protein-ligand X-ray studies. J.Med.Chem., 52, 2009
|
|
2Y7Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2y7y by Molmil](/molmil-images/mine/2y7y) | APLYSIA CALIFORNICA ACHBP IN APO STATE | Descriptor: | SOLUBLE ACETYLCHOLINE RECEPTOR | Authors: | Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, De Esch, I.J. | Deposit date: | 2011-02-02 | Release date: | 2011-03-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.895 Å) | Cite: | Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X-Ray Analysis. J.Med.Chem., 52, 2009
|
|
4HDB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hdb by Molmil](/molmil-images/mine/4hdb) | Crystal Structure of HIV-1 protease mutants D30N complexed with inhibitor GRL-0519 | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, HIV-1 Protease, ... | Authors: | Zhang, H, Wang, Y.-F, Shen, C.H, Agniswamy, J, Weber, I.T. | Deposit date: | 2012-10-02 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease. J.Med.Chem., 56, 2013
|
|
2Z4O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2z4o by Molmil](/molmil-images/mine/2z4o) | Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-98065 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | Deposit date: | 2007-06-20 | Release date: | 2008-04-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease. J.Med.Chem., 50, 2007
|
|
2RFH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2rfh by Molmil](/molmil-images/mine/2rfh) | |
4HDF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hdf by Molmil](/molmil-images/mine/4hdf) | Crystal Structure of HIV-1 protease mutants V82A complexed with inhibitor GRL-0519 | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, HIV-1 Protease | Authors: | Zhang, H, Wang, Y.-F, Weber, I.T. | Deposit date: | 2012-10-02 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease. J.Med.Chem., 56, 2013
|
|