1BIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1biu by Molmil](/molmil-images/mine/1biu) | HIV-1 INTEGRASE CORE DOMAIN COMPLEXED WITH MG++ | Descriptor: | HIV-1 INTEGRASE, MAGNESIUM ION | Authors: | Goldgur, Y, Dyda, F, Hickman, A.B, Jenkins, T.M, Craigie, R, Davies, D.R. | Deposit date: | 1998-06-19 | Release date: | 1998-08-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Three new structures of the core domain of HIV-1 integrase: an active site that binds magnesium. Proc.Natl.Acad.Sci.USA, 95, 1998
|
|
1A5W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1a5w by Molmil](/molmil-images/mine/1a5w) | ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 | Descriptor: | 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE | Authors: | Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A. | Deposit date: | 1998-02-18 | Release date: | 1998-05-27 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor. Proc.Natl.Acad.Sci.USA, 95, 1998
|
|
3NF7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nf7 by Molmil](/molmil-images/mine/3nf7) | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | Descriptor: | 1,2-ETHANEDIOL, 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | Deposit date: | 2010-06-09 | Release date: | 2011-04-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
|
|
3NF8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nf8 by Molmil](/molmil-images/mine/3nf8) | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | Descriptor: | 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | Deposit date: | 2010-06-09 | Release date: | 2011-04-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
|
|
3NF9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nf9 by Molmil](/molmil-images/mine/3nf9) | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | Descriptor: | 1,2-ETHANEDIOL, 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | Deposit date: | 2010-06-10 | Release date: | 2011-04-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
|
|
3O4N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3o4n by Molmil](/molmil-images/mine/3o4n) | |
3O4Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3o4q by Molmil](/molmil-images/mine/3o4q) | |
3OVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ovn by Molmil](/molmil-images/mine/3ovn) | Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase | Descriptor: | 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Headey, S.J, Deadman, J.J, Rhodes, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2010-09-16 | Release date: | 2011-03-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1 Chemmedchem, 6, 2011
|
|
3NFA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nfa by Molmil](/molmil-images/mine/3nfa) | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | Descriptor: | 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | Deposit date: | 2010-06-10 | Release date: | 2011-04-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
|
|
3NF6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3nf6 by Molmil](/molmil-images/mine/3nf6) | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | Descriptor: | 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | Deposit date: | 2010-06-09 | Release date: | 2011-04-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
|
|
3VQ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vq4 by Molmil](/molmil-images/mine/3vq4) | Fragments bound to HIV-1 integrase | Descriptor: | (5-phenyl-1,2-oxazol-3-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vq6 by Molmil](/molmil-images/mine/3vq6) | HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol | Descriptor: | (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vqc by Molmil](/molmil-images/mine/3vqc) | HIV-1 IN core domain in complex with (5-METHYL-3-PHENYL-1,2-OXAZOL-4-YL)METHANOL | Descriptor: | (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-21 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vqd by Molmil](/molmil-images/mine/3vqd) | HIV-1 IN core domain in complex with 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid | Descriptor: | 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-21 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vqq by Molmil](/molmil-images/mine/3vqq) | HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine | Descriptor: | 2,1,3-benzothiadiazol-4-amine, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-29 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vqe by Molmil](/molmil-images/mine/3vqe) | HIV-1 IN core domain in complex with [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol | Descriptor: | CADMIUM ION, CHLORIDE ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-21 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vq9 by Molmil](/molmil-images/mine/3vq9) | HIV-1 IN core domain in complex with 6-fluoro-1,3-benzothiazol-2-amine | Descriptor: | 6-fluoro-1,3-benzothiazol-2-amine, POL polyprotein | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vqp by Molmil](/molmil-images/mine/3vqp) | HIV-1 IN core domain in complex with 2,3-dihydro-1,4-benzodioxin-5-ylmethanol | Descriptor: | 2,3-dihydro-1,4-benzodioxin-5-ylmethanol, CADMIUM ION, CHLORIDE ION, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-29 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vqb by Molmil](/molmil-images/mine/3vqb) | HIV-1 IN core domain in complex with 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid | Descriptor: | 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-21 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vq8 by Molmil](/molmil-images/mine/3vq8) | HIV-1 IN core domain in complex with (3R)-3,4-dihydro-2H-chromen-3-ylmethanol | Descriptor: | (3R)-3,4-dihydro-2H-chromen-3-ylmethanol, CADMIUM ION, CHLORIDE ION, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vq7 by Molmil](/molmil-images/mine/3vq7) | HIV-1 IN core domain in complex with 4-(1H-pyrrol-1-yl)aniline | Descriptor: | 4-(1H-pyrrol-1-yl)aniline, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3VQA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vqa by Molmil](/molmil-images/mine/3vqa) | HIV-1 IN core domain in complex with 1-benzothiophen-6-amine 1,1-dioxide | Descriptor: | 1-benzothiophen-6-amine 1,1-dioxide, CADMIUM ION, POL polyprotein, ... | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | Deposit date: | 2012-03-20 | Release date: | 2013-01-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
3ZSV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zsv by Molmil](/molmil-images/mine/3zsv) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
|
|
3WNE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wne by Molmil](/molmil-images/mine/3wne) | |
3ZSY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zsy by Molmil](/molmil-images/mine/3zsy) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
|
|