3SHZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3shz by Molmil](/molmil-images/mine/3shz) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.449 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
|
|
3SHY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3shy by Molmil](/molmil-images/mine/3shy) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.647 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
|
|
6MZI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mzi by Molmil](/molmil-images/mine/6mzi) | CryoEM structure of human enterovirus D68 expanded 1 particle (pH 6.5, 4 degrees Celsius, 3 min) | Descriptor: | viral protein 1, viral protein 2, viral protein 3, ... | Authors: | Liu, Y, Rossmann, M.G. | Deposit date: | 2018-11-05 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.46 Å) | Cite: | Molecular basis for the acid-initiated uncoating of human enterovirus D68. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
3SIE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sie by Molmil](/molmil-images/mine/3sie) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
|
|
5WSQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wsq by Molmil](/molmil-images/mine/5wsq) | Crystal structure of C-Hg-T pair containing DNA duplex | Descriptor: | 1,3-PROPANDIOL, DNA (5'-D(*GP*CP*CP*CP*GP*TP*GP*C)-3'), MERCURY (II) ION | Authors: | Gan, J.H, Liu, H.H. | Deposit date: | 2016-12-08 | Release date: | 2017-02-08 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Flexibility and stabilization of HgII-mediated C:T and T:T base pairs in DNA duplex Nucleic Acids Res., 45, 2017
|
|
5WSS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wss by Molmil](/molmil-images/mine/5wss) | |
4IVT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ivt by Molmil](/molmil-images/mine/4ivt) | Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide, SULFATE ION | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | Deposit date: | 2013-01-23 | Release date: | 2013-11-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors Molecules, 18, 2013
|
|
4IVS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ivs by Molmil](/molmil-images/mine/4ivs) | Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | Deposit date: | 2013-01-23 | Release date: | 2013-11-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.636 Å) | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors Molecules, 18, 2013
|
|
2DLJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2dlj by Molmil](/molmil-images/mine/2dlj) | |
4I97
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i97 by Molmil](/molmil-images/mine/4i97) | |
4J3D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j3d by Molmil](/molmil-images/mine/4j3d) | Pseudomonas aeruginosa LpxC in complex with a hydroxamate inhibitor | Descriptor: | N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION | Authors: | Lahiri, S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exploring the UDP pocket of LpxC through amino acid analogs. Bioorg.Med.Chem.Lett., 23, 2013
|
|
2PE2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pe2 by Molmil](/molmil-images/mine/2pe2) | |
4KVC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kvc by Molmil](/molmil-images/mine/4kvc) | 2H2 Fab fragment of immature Dengue virus | Descriptor: | Ig heavy chain V region MOPC 21, Igh protein, Ig kappa chain V-V region MOPC 21, ... | Authors: | Wang, Z, Rossmann, M.G. | Deposit date: | 2013-05-22 | Release date: | 2013-07-24 | Last modified: | 2017-08-02 | Method: | X-RAY DIFFRACTION (2.306 Å) | Cite: | Obstruction of Dengue Virus Maturation by Fab Fragments of the 2H2 Antibody. J.Virol., 87, 2013
|
|
2GPX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2gpx by Molmil](/molmil-images/mine/2gpx) | |
2PE1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pe1 by Molmil](/molmil-images/mine/2pe1) | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX | Descriptor: | 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | Authors: | Whitlow, M, Adler, M. | Deposit date: | 2007-04-01 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
|
|
2PE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pe0 by Molmil](/molmil-images/mine/2pe0) | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, GLYCEROL, ... | Authors: | Whitlow, M, Adler, M. | Deposit date: | 2007-04-01 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
|
|
4G2W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g2w by Molmil](/molmil-images/mine/4g2w) | Crystal structure of PDE5A in complex with its inhibitor | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | Deposit date: | 2012-07-13 | Release date: | 2013-06-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5. J.Med.Chem., 55, 2012
|
|
4G2Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4g2y by Molmil](/molmil-images/mine/4g2y) | Crystal structure of PDE5A complexed with its inhibitor | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | Deposit date: | 2012-07-13 | Release date: | 2013-06-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5. J.Med.Chem., 55, 2012
|
|
3J42
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3j42 by Molmil](/molmil-images/mine/3j42) | Obstruction of Dengue Virus Maturation by Fab Fragments of the 2H2 Antibody | Descriptor: | Envelope protein E, Ig heavy chain V region MOPC 21, Igh protein chimera, ... | Authors: | Wang, Z, Pennington, J.G, Jiang, W, Rossmann, M.G. | Deposit date: | 2013-06-13 | Release date: | 2013-07-17 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (21 Å) | Cite: | Obstruction of Dengue Virus Maturation by Fab Fragments of the 2H2 Antibody. J.Virol., 87, 2013
|
|
3DT3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dt3 by Molmil](/molmil-images/mine/3dt3) | Human Estrogen receptor alpha LBD with GW368 | Descriptor: | 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol, Estrogen receptor | Authors: | Williams, S.P, Miller, A.B. | Deposit date: | 2008-07-14 | Release date: | 2008-09-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands. Bioorg.Med.Chem.Lett., 18, 2008
|
|
3HHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hhu by Molmil](/molmil-images/mine/3hhu) | Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | Descriptor: | Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | Authors: | Adler, M, Whitlow, M. | Deposit date: | 2009-05-17 | Release date: | 2009-07-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Potent triazolothione inhibitor of heat-shock protein-90. Chem.Biol.Drug Des., 74, 2009
|
|
4E2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e2a by Molmil](/molmil-images/mine/4e2a) | |
1B50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1b50 by Molmil](/molmil-images/mine/1b50) | NMR STRUCTURE OF HUMAN MIP-1A D26A, 10 STRUCTURES | Descriptor: | MIP-1A | Authors: | Waltho, J.P, Higgins, L.D, Craven, C.J, Tan, P, Dudgeon, T. | Deposit date: | 1999-01-11 | Release date: | 1999-07-22 | Last modified: | 2021-11-03 | Method: | SOLUTION NMR | Cite: | Identification of amino acid residues critical for aggregation of human CC chemokines macrophage inflammatory protein (MIP)-1alpha, MIP-1beta, and RANTES. Characterization of active disaggregated chemokine variants. J.Biol.Chem., 274, 1999
|
|
4EZ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ez5 by Molmil](/molmil-images/mine/4ez5) | CDK6 (monomeric) in complex with inhibitor | Descriptor: | Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | Authors: | Chopra, R, Xu, M. | Deposit date: | 2012-05-02 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors. ACS Med Chem Lett, 3, 2012
|
|
1B53
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1b53 by Molmil](/molmil-images/mine/1b53) | NMR STRUCTURE OF HUMAN MIP-1A D26A, MINIMIZED AVERAGE STRUCTURE | Descriptor: | MIP-1A | Authors: | Waltho, J.P, Higgins, L.D, Craven, C.J, Tan, P, Dudgeon, T. | Deposit date: | 1999-01-11 | Release date: | 1999-07-22 | Last modified: | 2021-11-03 | Method: | SOLUTION NMR | Cite: | Identification of amino acid residues critical for aggregation of human CC chemokines macrophage inflammatory protein (MIP)-1alpha, MIP-1beta, and RANTES. Characterization of active disaggregated chemokine variants. J.Biol.Chem., 274, 1999
|
|