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3AVB
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BU of 3avb by Molmil
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site
Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ...
Authors:Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I.
Deposit date:2011-03-02
Release date:2012-01-18
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
3AVJ
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BU of 3avj by Molmil
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site
Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ...
Authors:Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I.
Deposit date:2011-03-05
Release date:2012-01-18
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
3AVM
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BU of 3avm by Molmil
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site
Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ...
Authors:Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I.
Deposit date:2011-03-05
Release date:2012-01-18
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
3AVC
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BU of 3avc by Molmil
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site
Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ...
Authors:Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I.
Deposit date:2011-03-02
Release date:2012-01-18
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
3AVK
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BU of 3avk by Molmil
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site
Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ...
Authors:Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I.
Deposit date:2011-03-05
Release date:2012-01-18
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
3AVG
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BU of 3avg by Molmil
Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site
Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ...
Authors:Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I.
Deposit date:2011-03-05
Release date:2012-01-18
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
3VQ4
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BU of 3vq4 by Molmil
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
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BU of 3vq6 by Molmil
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
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BU of 3vqc by Molmil
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
3VQE
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BU of 3vqe by Molmil
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
3VQD
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BU of 3vqd by Molmil
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
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BU of 3vqq by Molmil
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
3VQ9
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BU of 3vq9 by Molmil
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
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BU of 3vqp by Molmil
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
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BU of 3vqb by Molmil
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
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BU of 3vq8 by Molmil
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
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BU of 3vq7 by Molmil
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
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BU of 3vqa by Molmil
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
3WNF
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BU of 3wnf by Molmil
Cyclic hexapeptide CKIDNC in complex with HIV-1 integrase
Descriptor: CADMIUM ION, CHLORIDE ION, CKIDNC peptide, ...
Authors:Wielens, J, Chalmers, D.K, Parker, M.W.
Deposit date:2013-12-09
Release date:2013-12-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Hexapeptide mimetics of LEDGF in complex with HIV-1 integrase
to be published
3WNE
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BU of 3wne by Molmil
Cyclic hexapeptide PKIDNG in complex with HIV-1 integrase
Descriptor: CADMIUM ION, CHLORIDE ION, Gag-Pol polyprotein, ...
Authors:Wielens, J, Chalmers, D.K, Parker, M.W.
Deposit date:2013-12-09
Release date:2013-12-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Hexapeptide mimetics of LEDGF in complex with HIV-1 integrase
to be published
3WNH
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BU of 3wnh by Molmil
Cyclic hexapeptide PKZDNv in complex with HIV-1 integrase
Descriptor: CADMIUM ION, CHLORIDE ION, Gag-Pol polyprotein, ...
Authors:Wielens, J, Chalmers, D.K, Parker, M.W.
Deposit date:2013-12-10
Release date:2013-12-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Hexapeptide mimetics of LEDGF in complex with HIV-1 integrase
to be published
3ZT2
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BU of 3zt2 by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, 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 (1.7 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
3ZSX
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BU of 3zsx by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: 1,2-ETHANEDIOL, 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate, ACETATE ION, ...
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:2024-05-08
Method:X-RAY DIFFRACTION (1.95 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
3ZSR
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BU of 3zsr by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
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, 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:2011-06-30
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 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
3ZSW
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BU of 3zsw by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium, ACETIC ACID, CHLORIDE ION, ...
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 (1.8 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

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