4TVG
 
 | | HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment AK-2097 in the outside/top of flap | | Descriptor: | 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid, GLYCEROL, HIV Protease, ... | | Authors: | Tiefenbrunn, T, Kislukhin, A, Finn, M.G, Stout, C.D. | | Deposit date: | 2014-06-26 | | Release date: | 2014-09-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
J.Phys.Chem.B, 119, 2015
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4TVH
 | | HIV Protease (PR) dimer in closed form with TL-3 in active site and fragment AK-2097 in the outside/top of flap | | Descriptor: | 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, Protease, ... | | Authors: | Tiefenbrunn, T, Kislukhin, A, Finn, M.G, Stout, C.D. | | Deposit date: | 2014-06-26 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
J.Phys.Chem.B, 119, 2015
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3S8G
 | | 1.8 A structure of ba3 cytochrome c oxidase mutant (A120F) from Thermus thermophilus in lipid environment | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Tiefenbrunn, T, Liu, W, Chen, Y, Katritch, V, Stout, C.D, Fee, J.A, Cherezov, V. | | Deposit date: | 2011-05-27 | | Release date: | 2011-08-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High resolution structure of the ba3 cytochrome c oxidase from Thermus thermophilus in a lipidic environment.
Plos One, 6, 2011
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3S8F
 | | 1.8 A structure of ba3 cytochrome c oxidase from Thermus thermophilus in lipid environment | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Tiefenbrunn, T, Liu, W, Chen, Y, Katritch, V, Stout, C.D, Fee, J.A, Cherezov, V. | | Deposit date: | 2011-05-27 | | Release date: | 2011-08-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High resolution structure of the ba3 cytochrome c oxidase from Thermus thermophilus in a lipidic environment.
Plos One, 6, 2011
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4K4Q
 | | TL-3 inhibited Trp6Ala HIV Protease with 3-bromo-2,6-dimethoxybenzoic acid bound in flap site | | Descriptor: | 3-bromo-2,6-dimethoxybenzoic acid, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ... | | Authors: | Tiefenbrunn, T, Stout, C.D. | | Deposit date: | 2013-04-12 | | Release date: | 2013-09-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
Chem.Biol.Drug Des., 83, 2014
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4K4R
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4K4P
 | | TL-3 inhibited Trp6Ala HIV Protease | | Descriptor: | HIV-1 protease, NITRATE ION, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Authors: | Tiefenbrunn, T, Stout, C.D. | | Deposit date: | 2013-04-12 | | Release date: | 2013-09-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
Chem.Biol.Drug Des., 83, 2014
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5VCK
 | | HIV Protease (PR) with TL-3 in the active site and (Z)-N-(thiazol-2-yl)-N'-tosylcarbamimidate in the exosite | | Descriptor: | 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide, Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Authors: | Tiefenbrunn, T, Stout, C.D. | | Deposit date: | 2017-03-31 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based campaign for the identification of potential exosite binders of HIV-1 Protease
to be published
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5VJ3
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5W5W
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4EJL
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4EJ8
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4EJK
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4EJD
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