1EXA
 
 | | ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE ACTIVE R-ENANTIOMER BMS270394. | | Descriptor: | DODECYL-ALPHA-D-MALTOSIDE, R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID, RETINOIC ACID RECEPTOR GAMMA-2 | | Authors: | Klaholz, B.P, Mitschler, A, Belema, M, Zusi, C, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2000-05-02 | | Release date: | 2000-06-09 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Enantiomer discrimination illustrated by high-resolution crystal structures of the human nuclear receptor hRARgamma.
Proc.Natl.Acad.Sci.USA, 97, 2000
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5HR2
 | | Crystal structure of thioredoxin L94A mutant | | Descriptor: | COPPER (II) ION, Thioredoxin | | Authors: | Noguera, M.E, Vazquez, D.S, Howard, E.I, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J. | | Deposit date: | 2016-01-22 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
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1MZN
 | | CRYSTAL STRUCTURE at 1.9 ANGSTROEMS RESOLUTION OF THE HOMODIMER OF HUMAN RXR ALPHA LIGAND BINDING DOMAIN BOUND TO THE SYNTHETIC AGONIST COMPOUND BMS 649 AND A COACTIVATOR PEPTIDE | | Descriptor: | 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID, Nuclear receptor coactivator 2, RXR retinoid X receptor | | Authors: | Egea, P.F, Mitschler, A, Moras, D. | | Deposit date: | 2002-10-09 | | Release date: | 2002-10-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Recognition of Agonist Ligands by RXRs
MOL.ENDOCRINOL., 16, 2002
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4WK9
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (0.3mM) at 1.10 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.102 Å) | | Cite: | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4WJX
 | | Crystal structure of human chitotriosidase-1 catalytic domain at 1.0 A resolution | | Descriptor: | Chitotriosidase-1, L(+)-TARTARIC ACID | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-01 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM
Acta Crystallogr.,Sect.D, 71, 2015
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1MVC
 | | Crystal structure of the human RXR alpha ligand binding domain bound to the synthetic agonist compound BMS 649 and a coactivator peptide | | Descriptor: | 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID, Nuclear receptor coactivator 2, RXR retinoid X receptor | | Authors: | Egea, P.F, Mitschler, A, Moras, D. | | Deposit date: | 2002-09-24 | | Release date: | 2002-10-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Recognition of Agonist Ligands by RXRs
MOL.ENDOCRINOL., 16, 2002
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4QXI
 | | Crystal structure of human AR complexed with NADP+ and AK198 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Hobza, P, Podjarny, A.D. | | Deposit date: | 2014-07-21 | | Release date: | 2015-07-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (0.867 Å) | | Cite: | The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
Acs Chem.Biol., 10, 2015
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5CE5
 | | Probing the roles of two tryptophans surrounding the unique zinc coordination site in lipase family I.5 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, CALCIUM ION, ... | | Authors: | Sezerman, O.U, Podjarny, A.D, Emel, T, Cousido-Siah, A, Mitschler, A. | | Deposit date: | 2015-07-06 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Probing the roles of two tryptophans surrounding the unique zinc coordination site in lipase family I.5.
Proteins, 84, 2016
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3LBD
 | | LIGAND-BINDING DOMAIN OF THE HUMAN RETINOIC ACID RECEPTOR GAMMA BOUND TO 9-CIS RETINOIC ACID | | Descriptor: | (9cis)-retinoic acid, RETINOIC ACID RECEPTOR GAMMA | | Authors: | Klaholz, B.P, Renaud, J.-P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 1998-02-04 | | Release date: | 1999-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational adaptation of agonists to the human nuclear receptor RAR gamma.
Nat.Struct.Biol., 5, 1998
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6B9O
 | | Structure of GH 38 Jack Bean alpha-mannosidase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-mannosidase from Canavalia ensiformis (jack bean), ZINC ION, ... | | Authors: | Howard, E, Cousido-Siah, A, Lepage, M, Bodlenner, A, Mitschler, A, Meli, A, De Riccardis, F, Izzo, I, Podjarny, A, Compain, P. | | Deposit date: | 2017-10-11 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Structural Basis of Outstanding Multivalent Effects in Jack Bean alpha-Mannosidase Inhibition.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6B9P
 | | Structure of GH 38 Jack Bean alpha-mannosidase in complex with a 36-valent iminosugar cluster inhibitor | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-mannosidase from Canavalia ensiformis (jack bean), ... | | Authors: | Howard, E, Cousido-Siah, A, Lepage, M, Bodlenner, A, Mitschler, A, Meli, A, De Riccardis, F, Izzo, I, Podjarny, A, Compain, P. | | Deposit date: | 2017-10-11 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Structural Basis of Outstanding Multivalent Effects in Jack Bean alpha-Mannosidase Inhibition.
Angew. Chem. Int. Ed. Engl., 57, 2018
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4GAB
 | | Human AKR1B10 mutant V301L complexed with NADP+ and fidarestat | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldo-keto reductase family 1 member B10, CHLORIDE ION, ... | | Authors: | Cousido-Siah, A, Ruiz Figueras, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2012-07-25 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5971 Å) | | Cite: | X-ray structure of the V301L aldo-keto reductase 1B10 complexed with NADP(+) and the potent aldose reductase inhibitor fidarestat: Implications for inhibitor binding and selectivity.
Chem.Biol.Interact, 202, 2013
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1EXX
 | | ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE INACTIVE S-ENANTIOMER BMS270395. | | Descriptor: | 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-2 | | Authors: | Klaholz, B.P, Mitschler, A, Belema, M, Zusi, C, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2000-05-05 | | Release date: | 2000-06-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Enantiomer discrimination illustrated by high-resolution crystal structures of the human nuclear receptor hRARgamma.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1PWM
 | | Crystal structure of human Aldose Reductase complexed with NADP and Fidarestat | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | El-Kabbani, O, Darmanin, C, Schneider, T.R, Hazemann, I, Ruiz, F, Oka, M, Joachimiak, A, Schulze-Briese, C, Tomizaki, T, Mitschler, A, Podjarny, A. | | Deposit date: | 2003-07-02 | | Release date: | 2004-02-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (0.92 Å) | | Cite: | Ultrahigh resolution drug design. II. Atomic resolution structures of human aldose reductase holoenzyme complexed with Fidarestat and Minalrestat: implications for the binding of cyclic imide inhibitors
PROTEINS, 55, 2004
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1FCY
 | | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE RARBETA/GAMMA-SELECTIVE RETINOID CD564 | | Descriptor: | 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | | Authors: | Klaholz, B.P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2000-07-19 | | Release date: | 2000-09-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
J.Mol.Biol., 302, 2000
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1FCZ
 | | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID BMS181156 | | Descriptor: | 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | | Authors: | Klaholz, B.P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2000-07-19 | | Release date: | 2000-09-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
J.Mol.Biol., 302, 2000
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1PWL
 | | Crystal structure of human Aldose Reductase complexed with NADP and Minalrestat | | Descriptor: | 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | | Authors: | El-Kabbani, O, Darmanin, C, Schneider, T.R, Hazemann, I, Ruiz, F, Oka, M, Joachimiak, A, Schulze-Briese, C, Tomizaki, T, Mitschler, A, Podjarny, A. | | Deposit date: | 2003-07-02 | | Release date: | 2004-02-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Ultrahigh resolution drug design. II. Atomic resolution structures of human aldose reductase holoenzyme complexed with Fidarestat and Minalrestat: implications for the binding of cyclic imide inhibitors
PROTEINS, 55, 2004
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1FCX
 | | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE RARGAMMA-SELECTIVE RETINOID BMS184394 | | Descriptor: | 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | | Authors: | Klaholz, B.P, Mitschler, A, Moras, D, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2000-07-19 | | Release date: | 2000-09-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
J.Mol.Biol., 302, 2000
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1MV9
 | | Crystal Structure of the human RXR alpha ligand binding domain bound to the eicosanoid DHA (Docosa Hexaenoic Acid) and a coactivator peptide | | Descriptor: | DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID, Nuclear receptor coactivator 2, RXR retinoid X receptor | | Authors: | Egea, P.F, Mitschler, A, Moras, D. | | Deposit date: | 2002-09-24 | | Release date: | 2002-10-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Recognition of Agonist Ligands by RXRs
MOL.ENDOCRINOL., 16, 2002
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5OU0
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | | Descriptor: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-23 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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8GEW
 | | H-FABP crystal soaked in a bromo palmitic acid solution | | Descriptor: | 2-Bromopalmitic acid, Fatty acid-binding protein, heart, ... | | Authors: | Howard, E, Cousido-Siah, A, Alvarez, A, Espinosa, Y, Podjarny, A, Mitschler, A, Carlevaro, M. | | Deposit date: | 2023-03-07 | | Release date: | 2023-08-30 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Lipid exchange in crystal-confined fatty acid binding proteins: X-ray evidence and molecular dynamics explanation.
Proteins, 91, 2023
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5OUJ
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 | | Descriptor: | 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-24 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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5OUK
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 41 | | Descriptor: | 2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-24 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.959 Å) | | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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7Q41
 | | Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of ubiquitin-protein ligase E3A (E6AP) | | Descriptor: | CITRIC ACID, E3 ubiquitin-protein ligase HERC2, Ubiquitin-protein ligase E3A (E6AP) peptide | | Authors: | Demenge, A, Howard, E, Cousido-Siah, A, Mitschler, A, Podjarny, A, McEwen, A.G, Trave, G. | | Deposit date: | 2021-10-29 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.01478052 Å) | | Cite: | Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of ubiquitin-protein ligase E3A (E6AP)
To Be Published
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7Q42
 | | Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of chromatin reader BAZ2B | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, CITRIC ACID, E3 ubiquitin-protein ligase HERC2 | | Authors: | Demenge, A, Howard, E, Cousido-Siah, A, Mitschler, A, Podjarny, A, McEwen, A.G, Trave, G. | | Deposit date: | 2021-10-29 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95002484 Å) | | Cite: | Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of chromatin reader BAZ2B
To Be Published
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