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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
5M2F
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BU of 5m2f by Molmil
Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008
Descriptor: 1,2-ETHANEDIOL, 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid, Aldo-keto reductase family 1 member B10, ...
Authors:Ruiz, F.X, Cousido-Siah, A, Mitschler, A, Porte, S, Alvarez, S, Dominguez, M, Alvarez, R, de Lera, A.R, Pares, X, Farres, J, Podjarny, A.
Deposit date:2016-10-12
Release date:2017-02-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.503 Å)
Cite:Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008.
Chem. Biol. Interact., 276, 2017
1H3O
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BU of 1h3o by Molmil
Crystal Structure of the Human TAF4-TAF12 (TAFII135-TAFII20) Complex
Descriptor: TRANSCRIPTION INITIATION FACTOR TFIID 135 KDA SUBUNIT, TRANSCRIPTION INITIATION FACTOR TFIID 20/15 KDA SUBUNITS
Authors:Werten, S, Mitschler, A, Moras, D.
Deposit date:2002-09-12
Release date:2002-09-26
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of a Subcomplex of Human Transcription Factor TFIID Formed by TATA Binding Protein-Associated Factors Htaf4 (Htaf(II)135) and Htaf12 (Htaf(II)20).
J.Biol.Chem., 277, 2002
4LB4
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BU of 4lb4 by Molmil
Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Authors:Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A.
Deposit date:2013-06-20
Release date:2014-04-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (0.8 Å)
Cite:Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LBS
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BU of 4lbs by Molmil
Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Authors:Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A.
Deposit date:2013-06-21
Release date:2014-04-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (0.76 Å)
Cite:Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LK8
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BU of 4lk8 by Molmil
Crystal structure of CyaY protein from Psychromonas ingrahamii in complex with Co(II)
Descriptor: COBALT (II) ION, Protein CyaY
Authors:Noguera, M.E, Roman, E.A, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J.
Deposit date:2013-07-07
Release date:2014-07-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.494 Å)
Cite:Structural characterization of metal binding to a cold-adapted frataxin
J.Biol.Inorg.Chem., 20, 2015
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
3GHU
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BU of 3ghu by Molmil
Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Forth stage of radiation damage.
Descriptor: Aldose reductase, CITRIC ACID, IDD594, ...
Authors:Petrova, T, Ginell, S, Hazemann, I, Mitschler, A, Podjarny, A, Joachimiak, A.
Deposit date:2009-03-04
Release date:2009-03-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:X-ray-radiation-induced cooperative atomic movements in protein.
J.Mol.Biol., 387, 2009
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
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
4LBD
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BU of 4lbd by Molmil
LIGAND-BINDING DOMAIN OF THE HUMAN RETINOIC ACID RECEPTOR GAMMA BOUND TO THE SYNTHETIC AGONIST BMS961
Descriptor: 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
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 (2.5 Å)
Cite:Conformational adaptation of agonists to the human nuclear receptor RAR gamma.
Nat.Struct.Biol., 5, 1998
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
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
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
4XZM
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BU of 4xzm by Molmil
Crystal structure of the methylated wild-type 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 (1.75 Å)
Cite:Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
4GAB
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BU of 4gab by Molmil
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
2QXW
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BU of 2qxw by Molmil
Perdeuterated alr2 in complex with idd594
Descriptor: Aldose reductase, CITRIC ACID, IDD594, ...
Authors:Blakeley, M.P, Ruiz, F, Cachau, R, Hazemann, I, Meilleur, F, Mitschler, A, Ginell, S, Afonine, P, Ventura, O, Cousido-Siah, A, Joachimiak, A, Myles, D, Podjarny, A.
Deposit date:2007-08-13
Release date:2008-01-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (0.8 Å)
Cite:Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase.
Proc.Natl.Acad.Sci.Usa, 105, 2008
2R24
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BU of 2r24 by Molmil
Human Aldose Reductase structure
Descriptor: Aldose reductase, IDD594, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Blakeley, M.P, Ruiz, F, Cachau, R, Hazemann, I, Meilleur, F, Mitschler, A, Ginell, S, Afonine, P, Ventura, O.N, Cousido-Siah, A, Haertlein, M, Joachimiak, A, Myles, D, Podjarny, A.
Deposit date:2007-08-24
Release date:2008-12-23
Last modified:2024-02-21
Method:NEUTRON DIFFRACTION (1.752 Å), X-RAY DIFFRACTION
Cite:Quantum model of catalysis based on mobile proton revealed by subatomic X-Ray and neutron diffraction studies of h-Aldose Reductase
Proc.Natl.Acad.Sci.USA, 105, 2008
4NY6
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BU of 4ny6 by Molmil
Neutron structure of leucine and valine methyl protonated type III antifreeze
Descriptor: Type-3 ice-structuring protein HPLC 12
Authors:Fisher, S.J, Blakeley, M.P, Howard, E.I, Petite-Haertlein, I, Haertlein, M, Mitschler, A, Cousido-Siah, A, Salvaya, A.G, Popov, A, Muller-Dieckmann, C, Petrova, T, Podjarny, A.D.
Deposit date:2013-12-10
Release date:2014-12-24
Last modified:2024-02-28
Method:NEUTRON DIFFRACTION (1.05 Å), X-RAY DIFFRACTION
Cite:Perdeuteration: improved visualization of solvent structure in neutron macromolecular crystallography.
Acta Crystallogr.,Sect.D, 70, 2014
4LP1
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BU of 4lp1 by Molmil
Crystal structure of CyaY protein from Psychromonas ingrahamii in complex with Eu(III)
Descriptor: EUROPIUM (III) ION, Protein CyaY
Authors:Noguera, M.E, Roman, E.A, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J.
Deposit date:2013-07-14
Release date:2014-07-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.803 Å)
Cite:Structural characterization of metal binding to a cold-adapted frataxin
J.Biol.Inorg.Chem., 20, 2015
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
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

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