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4QXI
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BU of 4qxi by Molmil
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
4WK9
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BU of 4wk9 by Molmil
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
4WJX
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BU of 4wjx by Molmil
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
4WKH
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BU of 4wkh by Molmil
Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (1mM) at 1.05 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 (1.05 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
4WEV
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BU of 4wev by Molmil
Crystal structure of human AKR1B10 complexed with NADP+ and sulindac
Descriptor: Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Crespo, I, Porte, S, Pares, X, Farres, J, Podjarny, A.
Deposit date:2014-09-11
Release date:2015-01-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.453 Å)
Cite:Structural analysis of sulindac as an inhibitor of aldose reductase and AKR1B10.
Chem.Biol.Interact., 234, 2015
4WKF
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BU of 4wkf by Molmil
Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (2.5mM) 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:2020-07-29
Method:X-RAY DIFFRACTION (1.101 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
4WKA
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BU of 4wka by Molmil
Crystal structure of human chitotriosidase-1 catalytic domain at 0.95 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:2014-10-02
Release date:2015-07-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (0.95 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
6B9O
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BU of 6b9o by Molmil
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
6B9P
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BU of 6b9p by Molmil
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
2AGT
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BU of 2agt by Molmil
Aldose Reductase Mutant Leu 300 Pro complexed with Fidarestat
Descriptor: (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ...
Authors:Petrova, T, Steuber, H, Hazemann, I, Cousido-Siah, A, Mitschler, A, Chung, R, Oka, M, Klebe, G, El-Kabbani, O, Joachimiak, A, Podjarny, A.
Deposit date:2005-07-27
Release date:2005-09-20
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1 Å)
Cite:Factorizing Selectivity Determinants of Inhibitor Binding toward Aldose and Aldehyde Reductases: Structural and Thermodynamic Properties of the Aldose Reductase Mutant Leu300Pro-Fidarestat Complex
J.Med.Chem., 48, 2005
1BY3
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BU of 1by3 by Molmil
FHUA FROM E. COLI
Descriptor: N-OCTYL-2-HYDROXYETHYL SULFOXIDE, PROTEIN (FERRICHROME-IRON RECEPTOR PRECURSOR (FHUA))
Authors:Locher, K.P, Rees, B, Koebnik, R, Mitschler, A, Moulinier, L, Rosenbusch, J.P, Moras, D.
Deposit date:1998-10-22
Release date:1999-01-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Transmembrane signaling across the ligand-gated FhuA receptor: crystal structures of free and ferrichrome-bound states reveal allosteric changes.
Cell(Cambridge,Mass.), 95, 1998
1BY5
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BU of 1by5 by Molmil
FHUA FROM E. COLI, WITH ITS LIGAND FERRICHROME
Descriptor: FE (III) ION, FERRIC HYDROXAMATE UPTAKE PROTEIN, FERRICHROME, ...
Authors:Locher, K.P, Rees, B, Koebnik, R, Mitschler, A, Moulinier, L, Rosenbusch, J.P, Moras, D.
Deposit date:1998-10-23
Release date:1999-01-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Transmembrane signaling across the ligand-gated FhuA receptor: crystal structures of free and ferrichrome-bound states reveal allosteric changes.
Cell(Cambridge,Mass.), 95, 1998
5EUC
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BU of 5euc by Molmil
The role of the C-terminal region on the oligomeric state and enzymatic activity of Trypanosoma cruzi hypoxanthine phosphoribosyl transferase
Descriptor: Hypoxanthine-guanine phosphoribosyltransferase
Authors:Valsecchi, W.M, Cousido-Siah, A, Mitschler, A, Podjarny, A, Delfino, J.M, Santos, J.
Deposit date:2015-11-18
Release date:2016-03-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:The role of the C-terminal region on the oligomeric state and enzymatic activity of Trypanosoma cruzi hypoxanthine phosphoribosyl transferase.
Biochim.Biophys.Acta, 1864, 2016
5HR3
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BU of 5hr3 by Molmil
Crystal structure of thioredoxin N106A mutant
Descriptor: COPPER (II) ION, ETHANOL, SULFATE ION, ...
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 (1.101 Å)
Cite:Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
5HBF
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BU of 5hbf by Molmil
Crystal structure of human full-length chitotriosidase (CHIT1)
Descriptor: Chitotriosidase-1, GLYCEROL
Authors:Fadel, F, Zhao, Y, Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A.
Deposit date:2015-12-31
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:X-Ray Crystal Structure of the Full Length Human Chitotriosidase (CHIT1) Reveals Features of Its Chitin Binding Domain.
Plos One, 11, 2016
5HR0
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BU of 5hr0 by Molmil
Crystal structure of thioredoxin E101G 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 (1.31 Å)
Cite:Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
5HR1
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BU of 5hr1 by Molmil
Crystal structure of thioredoxin L107A mutant
Descriptor: COPPER (II) ION, Thioredoxin-1
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 (2.144 Å)
Cite:Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
5CE5
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BU of 5ce5 by Molmil
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
5HR2
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BU of 5hr2 by Molmil
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
5NRF
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BU of 5nrf by Molmil
Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i
Descriptor: 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine, Chitotriosidase-1, GLYCEROL
Authors:Mazur, M, Olczak, J, Olejniczak, S, Koralewski, R, Czestkowski, W, Jedrzejczak, A, Golab, J, Dzwonek, K, Dymek, B, Sklepkiewicz, P, Zagozdzon, A, Noonan, T, Mahboubi, K, Conway, B, Sheeler, R, Beckett, P, Hungerford, W.M, Podjarny, A, Mitschler, A, Cousido-Siah, A, Fadel, F, Golebiowski, A.
Deposit date:2017-04-22
Release date:2018-03-28
Method:X-RAY DIFFRACTION (1.447 Å)
Cite:Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma.
J. Med. Chem., 61, 2018
4XR8
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BU of 4xr8 by Molmil
Crystal structure of the HPV16 E6/E6AP/p53 ternary complex at 2.25 A resolution
Descriptor: 1,2-ETHANEDIOL, Cellular tumor antigen p53, DI(HYDROXYETHYL)ETHER, ...
Authors:Martinez-Zapien, D, Ruiz, F.X, Mitschler, A, Podjarny, A, Trave, G, Zanier, K.
Deposit date:2015-01-20
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure of the E6/E6AP/p53 complex required for HPV-mediated degradation of p53.
Nature, 529, 2016
4XZH
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BU of 4xzh by Molmil
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
4XZL
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BU of 4xzl by Molmil
Crystal structure of human AKR1B10 complexed with NADP+ and JF0049
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
4XZI
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BU of 4xzi by Molmil
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
4XZN
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BU of 4xzn by Molmil
Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015

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