4CF2
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![BU of 4cf2 by Molmil](/molmil-images/mine/4cf2) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, INTEGRASE, SULFATE ION | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEZ
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![BU of 4cez by Molmil](/molmil-images/mine/4cez) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CF1
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![BU of 4cf1 by Molmil](/molmil-images/mine/4cf1) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CFB
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![BU of 4cfb by Molmil](/molmil-images/mine/4cfb) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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2B4J
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![BU of 2b4j by Molmil](/molmil-images/mine/2b4j) | Structural basis for the recognition between HIV-1 integrase and LEDGF/p75 | Descriptor: | GLYCEROL, Integrase (IN), PC4 and SFRS1 interacting protein, ... | Authors: | Cherepanov, P, Ambrosio, A.L, Rahman, S, Ellenberger, T, Engelman, A. | Deposit date: | 2005-09-24 | Release date: | 2005-10-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural basis for the recognition between HIV-1 integrase and transcriptional coactivator p75 Proc.Natl.Acad.Sci.Usa, 102, 2005
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8Q4D
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![BU of 8q4d by Molmil](/molmil-images/mine/8q4d) | IstA-IstB(E167Q) Strand Transfer Complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, DNA (118-MER) / TIR-transferred strand, ... | Authors: | de la Gandara, A, Spinola-Amilibia, M, Araujo-Bazan, L, Nunez-Ramirez, R, Berger, J.M, Arias-Palomo, E. | Deposit date: | 2023-08-06 | Release date: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Molecular basis for transposase activation by a dedicated AAA+ ATPase. Nature, 630, 2024
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8B4H
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![BU of 8b4h by Molmil](/molmil-images/mine/8b4h) | IstA transposase cleaved donor complex | Descriptor: | DNA (55-MER) / right IS21 transposon end (insertion sequence IS5376), DNA (57-MER) / right IS21 transposon end (insertion sequence IS5376), MAGNESIUM ION, ... | Authors: | Spinola-Amilibia, M, de la Gandara, A, Araujo-Bazan, L, Berger, J.M, Arias-Palomo, E. | Deposit date: | 2022-09-20 | Release date: | 2023-05-03 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | IS21 family transposase cleaved donor complex traps two right-handed superhelical crossings. Nat Commun, 14, 2023
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4ZTJ
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![BU of 4ztj by Molmil](/molmil-images/mine/4ztj) | Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor | Descriptor: | (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | Authors: | Klein, D.J, Patel, S. | Deposit date: | 2015-05-14 | Release date: | 2015-10-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors. J.Med.Chem., 58, 2015
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7ADV
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![BU of 7adv by Molmil](/molmil-images/mine/7adv) | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ447 (compound 6v) | Descriptor: | 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | Authors: | Pye, V.E, Cherepanov, P. | Deposit date: | 2020-09-16 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | HIV-1 Integrase Inhibitors with Modifications That Affect Their Potencies against Drug Resistant Integrase Mutants. Acs Infect Dis., 7, 2021
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7ADU
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![BU of 7adu by Molmil](/molmil-images/mine/7adu) | |
4ZTF
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![BU of 4ztf by Molmil](/molmil-images/mine/4ztf) | Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor | Descriptor: | (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), ... | Authors: | Klein, D.J, Patel, S. | Deposit date: | 2015-05-14 | Release date: | 2015-10-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors. J.Med.Chem., 58, 2015
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1K6Y
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![BU of 1k6y by Molmil](/molmil-images/mine/1k6y) | Crystal Structure of a Two-Domain Fragment of HIV-1 Integrase | Descriptor: | Integrase, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Wang, J, Ling, H, Yang, W, Craigie, R. | Deposit date: | 2001-10-17 | Release date: | 2001-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of a two-domain fragment of HIV-1 integrase: implications for domain organization in the intact protein. EMBO J., 20, 2001
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5CZ2
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![BU of 5cz2 by Molmil](/molmil-images/mine/5cz2) | Crystal structure of a two-domain fragment of MMTV integrase | Descriptor: | MAGNESIUM ION, Pol polyprotein, ZINC ION | Authors: | Cook, N, Ballandras-Colas, A, Engelman, A, Cherepanov, P. | Deposit date: | 2015-07-31 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Cryo-EM reveals a novel octameric integrase structure for betaretroviral intasome function. Nature, 530, 2016
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3F9K
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![BU of 3f9k by Molmil](/molmil-images/mine/3f9k) | Two domain fragment of HIV-2 integrase in complex with LEDGF IBD | Descriptor: | Integrase, MAGNESIUM ION, PC4 and SFRS1-interacting protein, ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2008-11-14 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | A novel co-crystal structure affords the design of gain-of-function lentiviral integrase mutants in the presence of modified PSIP1/LEDGF/p75 Plos Pathog., 5, 2009
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3S3M
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![BU of 3s3m by Molmil](/molmil-images/mine/3s3m) | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and Dolutegravir (S/GSK1349572) | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3', ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2011-05-18 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572). Mol.Pharmacol., 80, 2011
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3S3N
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![BU of 3s3n by Molmil](/molmil-images/mine/3s3n) | Crystal structure of the Prototype Foamy Virus (PFV) S217H mutant intasome in complex with magnesium and Dolutegravir (S/GSK1349572) | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3', ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2011-05-18 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572). Mol.Pharmacol., 80, 2011
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3S3O
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![BU of 3s3o by Molmil](/molmil-images/mine/3s3o) | Crystal structure of the Prototype Foamy Virus (PFV) N224H mutant intasome in complex with magnesium and Dolutegravir (S/GSK1349572) | Descriptor: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3', ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2011-05-18 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572). Mol.Pharmacol., 80, 2011
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5MMB
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![BU of 5mmb by Molmil](/molmil-images/mine/5mmb) | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ434 (compound 6p) | Descriptor: | DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), GLYCEROL, ... | Authors: | Maskell, D.P, Pye, V.E, Cherepanov, P. | Deposit date: | 2016-12-09 | Release date: | 2017-08-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors. J. Med. Chem., 60, 2017
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5MMA
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![BU of 5mma by Molmil](/molmil-images/mine/5mma) | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ379 (compound 5'g) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | Authors: | Maskell, D.P, Pye, V.E, Cherepanov, P. | Deposit date: | 2016-12-09 | Release date: | 2017-08-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors. J. Med. Chem., 60, 2017
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5NO1
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![BU of 5no1 by Molmil](/molmil-images/mine/5no1) | |
5M0R
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![BU of 5m0r by Molmil](/molmil-images/mine/5m0r) | Cryo-EM reconstruction of the maedi-visna virus (MVV) strand transfer complex | Descriptor: | integrase, tDNA, vDNA, ... | Authors: | Pye, V.E, Ballandras-Colas, A, Maskell, D, Locke, J, Kotecha, A, Costa, A, Cherepanov, P. | Deposit date: | 2016-10-05 | Release date: | 2017-01-18 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (8.2 Å) | Cite: | A supramolecular assembly mediates lentiviral DNA integration. Science, 355, 2017
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5UOP
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![BU of 5uop by Molmil](/molmil-images/mine/5uop) | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18) | Descriptor: | (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, GLYCEROL, INTEGRASE, ... | Authors: | Klein, D.J. | Deposit date: | 2017-02-01 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV. Bioorg. Med. Chem. Lett., 27, 2017
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5UOQ
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![BU of 5uoq by Molmil](/molmil-images/mine/5uoq) | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31) | Descriptor: | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile, GLYCEROL, INTEGRASE, ... | Authors: | Klein, D.J. | Deposit date: | 2017-02-01 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV. Bioorg. Med. Chem. Lett., 27, 2017
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4BE2
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![BU of 4be2 by Molmil](/molmil-images/mine/4be2) | PFV intasome with inhibitor XZ-259 | Descriptor: | 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND) *AP*CP*A)-3', 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide, ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2012-10-08 | Release date: | 2012-10-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase. Acs Chem.Biol., 8, 2013
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4BDY
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![BU of 4bdy by Molmil](/molmil-images/mine/4bdy) | PFV intasome with inhibitor XZ-89 | Descriptor: | 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione, ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2012-10-08 | Release date: | 2012-10-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase. Acs Chem.Biol., 8, 2013
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