8PP0
 
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with JP147 | | Descriptor: | 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-07-05 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties.
J.Med.Chem., 67, 2024
|
|
8D1U
 | | E. coli beta-ketoacyl-[acyl carrier protein] synthase III (FabH) with an acetylated cysteine and in complex with oxa(dethia)-Coenzyme A | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3, CHLORIDE ION, oxa(dethia)-CoA | | Authors: | Benjamin, A.B, Stunkard, L.M, Ling, J, Nice, J.N, Lohman, J.R. | | Deposit date: | 2022-05-27 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.302 Å) | | Cite: | Structures of chloramphenicol acetyltransferase III and Escherichia coli beta-ketoacylsynthase III co-crystallized with partially hydrolysed acetyl-oxa(dethia)CoA.
Acta Crystallogr.,Sect.F, 79, 2023
|
|
1ZTZ
 | | Crystal structure of HIV protease- metallacarborane complex | | Descriptor: | COBALT BIS(1,2-DICARBOLLIDE), PROTEASE RETROPEPSIN, autoproteolytic tetrapeptide | | Authors: | Cigler, P, Kozisek, M, Rezacova, P, Brynda, J, Otwinowski, Z, Sedlacek, J, Bodem, J, Kraeusslich, H.-G, Kral, V, Konvalinka, J. | | Deposit date: | 2005-05-28 | | Release date: | 2005-11-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease
Proc.Natl.Acad.Sci.USA, 102, 2005
|
|
5F09
 | | Structure of inactive GCPII mutant in complex with beta-citryl glutamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Tykvart, J, Navratil, M, Pachl, P, Konvalinka, J. | | Deposit date: | 2015-11-27 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Comparison of human glutamate carboxypeptidases II and III reveals their divergent substrate specificities.
Febs J., 283, 2016
|
|
3KJF
 | | Caspase 3 Bound to a covalent inhibitor | | Descriptor: | (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-3 | | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | | Deposit date: | 2009-11-03 | | Release date: | 2010-08-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
|
|
3KJN
 | | Caspase 8 bound to a covalent inhibitor | | Descriptor: | (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Caspase-8 | | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | | Deposit date: | 2009-11-03 | | Release date: | 2010-08-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
|
|
1U8G
 | | Crystal structure of a HIV-1 Protease in complex with peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2 | | Descriptor: | PROTEASE RETROPEPSIN, peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2 | | Authors: | Brynda, J, Rezacova, P, Fabry, M, Horejsi, M, Hradilek, M, Soucek, R, Stouracova, R, Konvalinka, J, Sedlacek, J. | | Deposit date: | 2004-08-06 | | Release date: | 2004-11-02 | | Last modified: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Inhibitor binding at the protein interface in crystals of a HIV-1 protease complex.
Acta Crystallogr.,Sect.D, 60, 2004
|
|
1RL8
 | | Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir | | Descriptor: | RITONAVIR, protease RETROPEPSIN | | Authors: | Rezacova, P, Brynda, J, Sedlacek, J, Konvalinka, J, Fabry, M, Horejsi, M. | | Deposit date: | 2003-11-25 | | Release date: | 2005-04-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir
To be Published, 2005
|
|
2Z54
 | | The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir | | Descriptor: | BETA-MERCAPTOETHANOL, HIV-1 Protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE | | Authors: | Brynda, J, Klara, S, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J. | | Deposit date: | 2007-06-28 | | Release date: | 2008-07-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir.
Protein Sci., 17, 2008
|
|
1YBJ
 | | Structural and Dynamics studies of both apo and holo forms of the hemophore HasA | | Descriptor: | Hemophore HasA | | Authors: | Wolff, N, Izadi-Pruneyre, N, Couprie, J, Habeck, M, Linge, J, Rieping, W, Wandersman, C, Nilges, M, Delepierre, M, Lecroisey, A. | | Deposit date: | 2004-12-21 | | Release date: | 2005-12-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Comparative analysis of structural and dynamic properties of the loaded and unloaded hemophore HasA: functional implications.
J.Mol.Biol., 376, 2008
|
|
3BMY
 | | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | | Descriptor: | 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | | Deposit date: | 2007-12-13 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
|
|
3BM9
 | | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | | Descriptor: | 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | | Deposit date: | 2007-12-12 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
|
|
3KJQ
 | | Caspase 8 with covalent inhibitor | | Descriptor: | (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8 | | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | | Deposit date: | 2009-11-03 | | Release date: | 2010-08-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
|
|
5DXU
 | | p110delta/p85alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
|
|
5DXH
 | | p110alpha/p85alpha with compound 5 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
|
|
2Y6L
 | | Xylopentaose binding X-2 engineered mutated CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase | | Descriptor: | CALCIUM ION, XYLANASE, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | | Authors: | von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M. | | Deposit date: | 2011-01-24 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
|
|
1RTH
 | | HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES | | Descriptor: | 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D. | | Deposit date: | 1995-05-03 | | Release date: | 1996-04-03 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Nat.Struct.Biol., 2, 1995
|
|
2Y6J
 | | X-2 engineered mutated CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase | | Descriptor: | CALCIUM ION, XYLANASE | | Authors: | von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M. | | Deposit date: | 2011-01-24 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
|
|
7T63
 | |
1RTI
 | | HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES | | Descriptor: | 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D. | | Deposit date: | 1995-05-03 | | Release date: | 1996-04-03 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Nat.Struct.Biol., 2, 1995
|
|
5DXT
 | | p110alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
|
|
2Y6H
 | | X-2 L110F CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase | | Descriptor: | CALCIUM ION, XYLANASE | | Authors: | von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M. | | Deposit date: | 2011-01-21 | | Release date: | 2012-03-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
|
|
5EUL
 | | Structure of the SecA-SecY complex with a translocating polypeptide substrate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AYC08, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Li, L, Park, E, Ling, J, Ingram, J, Ploegh, H, Rapoport, T.A. | | Deposit date: | 2015-11-18 | | Release date: | 2016-03-09 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Crystal structure of a substrate-engaged SecY protein-translocation channel.
Nature, 531, 2016
|
|
1USZ
 | | SeMet AfaE-3 adhesin from Escherichia Coli | | Descriptor: | AFIMBRIAL ADHESIN AFA-III, CHLORIDE ION, SULFATE ION | | Authors: | Anderson, K.L, Billington, J, Pettigrew, D, Cota, E, Roversi, P, Simpson, P, Chen, H.A, Urvil, P, Dumerle, L, Barlow, P, Medof, E, Smith, R.A.G, Nowicki, B, Le Bouguenec, C, Lea, S.M, Matthews, S. | | Deposit date: | 2003-12-02 | | Release date: | 2004-08-31 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | High Resolution Studies of the Afa/Dr Adhesin Drae and its Interaction with Chloramphenicol
J.Biol.Chem., 279, 2004
|
|
1USQ
 | | Complex of E. Coli DraE adhesin with Chloramphenicol | | Descriptor: | 1,2-ETHANEDIOL, CHLORAMPHENICOL, DR HEMAGGLUTININ STRUCTURAL SUBUNIT, ... | | Authors: | Anderson, K.L, Billington, J, Pettigrew, D, Cota, E, Roversi, P, Simpson, P, Chen, H.A, Urvil, P, Dumerle, L, Barlow, P, Medof, E, Smith, R.A.G, Nowicki, B, Le Bouguenec, C, Lea, S.M, Matthews, S. | | Deposit date: | 2003-11-27 | | Release date: | 2004-08-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High Resolution Studies of the Afa/Dr Adhesin Drae and its Interaction with Chloramphenicol
J.Biol.Chem., 279, 2004
|
|
