6QBT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qbt by Molmil](/molmil-images/mine/6qbt) | |
6QBV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qbv by Molmil](/molmil-images/mine/6qbv) | |
6QBW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qbw by Molmil](/molmil-images/mine/6qbw) | |
7KE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ke0 by Molmil](/molmil-images/mine/7ke0) | |
7L1P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l1p by Molmil](/molmil-images/mine/7l1p) | HIV Integrase Core domain (IN) in complex with dimer-spanning ligand | Descriptor: | (2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid, IODIDE ION, Integrase, ... | Authors: | Gorman, M.A, Parker, M.W. | Deposit date: | 2020-12-15 | Release date: | 2021-12-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | HIV Integrase core domain in complex with inhibitor To Be Published
|
|
7L23
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l23 by Molmil](/molmil-images/mine/7l23) | |
7L2Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l2y by Molmil](/molmil-images/mine/7l2y) | |
7LQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lqp by Molmil](/molmil-images/mine/7lqp) | |
3VQ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vq5 by Molmil](/molmil-images/mine/3vq5) | HIV-1 IN core domain in complex with N-METHYL-1-(4-METHYL-2-PHENYL-1,3-THIAZOL-5-YL)METHANAMINE | Descriptor: | CADMIUM ION, CHLORIDE ION, N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine, ... | 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 (1.7 Å) | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification? J Biomol Screen, 18, 2013
|
|
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
|
|
7T9H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t9h by Molmil](/molmil-images/mine/7t9h) | HIV Integrase in complex with Compound-15 | Descriptor: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION | Authors: | Khan, J.A, Lewis, H, Kish, K. | Deposit date: | 2021-12-19 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs. J.Med.Chem., 65, 2022
|
|
7T9O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t9o by Molmil](/molmil-images/mine/7t9o) | HIV Integrase in complex with Compound-25 | Descriptor: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | Authors: | Khan, J.A, Lewis, H, Kish, K. | Deposit date: | 2021-12-19 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs. J.Med.Chem., 65, 2022
|
|
4LH5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lh5 by Molmil](/molmil-images/mine/4lh5) | Dual inhibition of HIV-1 replication by Integrase-LEDGF allosteric inhibitors is predominant at post-integration stage during virus production rather than at integration | Descriptor: | (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, Integrase, MAGNESIUM ION | Authors: | Ruff, M, Levy, N, Eiler, S. | Deposit date: | 2013-06-30 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Dual inhibition of HIV-1 replication by integrase-LEDGF allosteric inhibitors is predominant at the post-integration stage. Retrovirology, 10, 2013
|
|
4LH4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lh4 by Molmil](/molmil-images/mine/4lh4) | |
4NYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nyf by Molmil](/molmil-images/mine/4nyf) | HIV integrase in complex with inhibitor | Descriptor: | (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid, CADMIUM ION, Integrase | Authors: | Coulombe, R, Fader, L. | Deposit date: | 2013-12-10 | Release date: | 2014-06-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1. ACS Med Chem Lett, 5, 2014
|
|
7UOQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7uoq by Molmil](/molmil-images/mine/7uoq) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION | Authors: | Lewis, H.A, Muckelbauer, J.K. | Deposit date: | 2022-04-13 | Release date: | 2022-07-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8867 Å) | Cite: | Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor. Acs Med.Chem.Lett., 13, 2022
|
|
4O0J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4o0j by Molmil](/molmil-images/mine/4o0j) | HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid | Descriptor: | (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid, Integrase, SULFATE ION | Authors: | Feng, L, Kvaratskhelia, M. | Deposit date: | 2013-12-13 | Release date: | 2014-07-02 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | A New Class of Multimerization Selective Inhibitors of HIV-1 Integrase. Plos Pathog., 10, 2014
|
|
7U2U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u2u by Molmil](/molmil-images/mine/7u2u) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | Authors: | Khan, J.A, lewis, H, Kish, K. | Deposit date: | 2022-02-24 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors. Bioorg.Med.Chem., 67, 2022
|
|