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4OTK
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BU of 4otk by Molmil
A structural characterization of the isoniazid Mycobacterium tuberculosis drug target, Rv2971, in its unliganded form
分子名称: CHLORIDE ION, MALONATE ION, Mycobacterial Enzyme Rv2971
著者Shahine, A, Beddoe, T.
登録日2014-02-13
公開日2014-05-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A structural characterization of the isoniazid Mycobacterium tuberculosis drug target, Rv2971, in its unliganded form
Acta Crystallogr.,Sect.F, 70, 2014
4QBX
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BU of 4qbx by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) at 0.98 A
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-05-09
公開日2015-07-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4PR4
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BU of 4pr4 by Molmil
Human Aldose Reductase complexed with Schl7802 at 1.06 A
分子名称: 3-(3'-nitrobiphenyl-3-yl)propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-05
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
4PMJ
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BU of 4pmj by Molmil
Crystal structure of a putative oxidoreductase from Sinorhizobium meliloti 1021 in complex with NADP
分子名称: GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative oxidoreductase
著者Gasiorowska, O.A, Shabalin, I.G, Handing, K.B, Szlachta, K, Zimmerman, M.D, Hillerich, B.S, Gizzi, A, Toro, R, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC)
登録日2014-05-21
公開日2014-06-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structure of a putative oxidoreductase from Sinorhizobiummeliloti 1021 in complex with NADP
to be published
4PUW
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BU of 4puw by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[5-fluoro-2-(prop-2-ynylcarbamoyl)phenoxy]acetic acid) at 1.12 A
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-14
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4PUU
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BU of 4puu by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-(2-carbamoyl-5-fluoro-phenoxy)acetic acid) at 1.14 A
分子名称: (2-carbamoyl-5-fluorophenoxy)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-14
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Human Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4Q7B
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Human Aldose Reductase complexed with a ligand with an IDD structure ([2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid) at 1.19 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-04-24
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4Q3M
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BU of 4q3m by Molmil
Crystal structure of MGS-M4, an aldo-keto reductase enzyme from a Medee basin deep-sea metagenome library
分子名称: MGS-M4, SODIUM ION, SULFATE ION
著者Stogios, P.J, Xu, X, Cui, H, Alcaide, M, Ferrer, M, Savchenko, A.
登録日2014-04-11
公開日2015-02-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.552 Å)
主引用文献Pressure adaptation is linked to thermal adaptation in salt-saturated marine habitats.
Environ Microbiol, 17, 2015
4QX4
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Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A
分子名称: (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-07-18
公開日2015-04-01
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.259 Å)
主引用文献Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold.
J.Med.Chem., 58, 2015
8HNQ
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BU of 8hnq by Molmil
The structure of a alcohol dehydrogenase AKR13B2 with NADP
分子名称: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Chen, M, Yang, H, Lu, F.
登録日2022-12-08
公開日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The structure of AKR13B2
To Be Published
8I0C
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BU of 8i0c by Molmil
Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703
分子名称: 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Jiang, J, He, S, Liu, Y, Fang, P, Sun, H.
登録日2023-01-10
公開日2023-09-20
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
3F7J
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BU of 3f7j by Molmil
B.subtilis YvgN
分子名称: NITRATE ION, POTASSIUM ION, YvgN protein
著者Zhou, Y.F, Lei, J, Liang, Y.H, Su, X.-D.
登録日2008-11-09
公開日2008-11-25
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural and biochemical analyses of YvgN and YtbE from Bacillus subtilis
Protein Sci., 18, 2009
3H7U
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BU of 3h7u by Molmil
Crystal structure of the plant stress-response enzyme AKR4C9
分子名称: ACETATE ION, Aldo-keto reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者White, S.A, Simpson, P.J, Ride, J.P.
登録日2009-04-28
公開日2009-08-04
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Characterization of two novel aldo-keto reductases from Arabidopsis: expression patterns, broad substrate specificity, and an open active-site structure suggest a role in toxicant metabolism following stress.
J.Mol.Biol., 392, 2009
8IKU
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BU of 8iku by Molmil
Aldo-keto reductase KmAKR - W297H
分子名称: NADPH-dependent alpha-keto amide reductase
著者Xu, S.Y, Zhou, L, Xu, Y, Wang, Y.J, Zheng, Y.G.
登録日2023-03-01
公開日2024-03-06
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Aldo-keto reductase KmAKR - W297H from Kluyveromyces marxianus
To Be Published
3H4G
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BU of 3h4g by Molmil
Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor Fidarestat: Implications for inhibitor binding and selectivity
分子名称: (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Alcohol dehydrogenase [NADP+], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Carbone, V, El-Kabbani, O.
登録日2009-04-20
公開日2009-05-05
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure of aldehyde reductase holoenzyme in complex with the potent aldose reductase inhibitor fidarestat: implications for inhibitor binding and selectivity
J.Med.Chem., 48, 2005
2CLP
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BU of 2clp by Molmil
Crystal structure of human aflatoxin B1 aldehyde reductase member 3
分子名称: AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 3, CALCIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Debreczeni, J.E, Marsden, B.D, Johansson, C, Kavanagh, K, Guo, K, Smee, C, Gileadi, O, Turnbull, A, Papagrigoriou, E, von Delft, F, Edwards, A, Arrowsmith, C, Weigelt, J, Sundstrom, M, Oppermann, U.
登録日2006-04-28
公開日2006-05-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal Structure of Human Aflatoxin B1 Aldehyde Reductase Member 3
To be Published
2C91
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BU of 2c91 by Molmil
mouse succinic semialdehyde reductase, AKR7A5
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AFLATOXIN B1 ALDEHYDE REDUCTASE MEMBER 2, GLYCEROL, ...
著者Zhu, X, Ellis, E.M, Lapthorn, A.J.
登録日2005-12-08
公開日2006-02-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structure of Mouse Succinic Semialdehyde Reductase Akr7A5: Structural Basis for Substrate Specificity.
Biochemistry, 45, 2006
2BGQ
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BU of 2bgq by Molmil
apo aldose reductase from barley
分子名称: ALDOSE REDUCTASE, SULFATE ION
著者Olsen, J.G, Pedersen, L, Christensen, C.L, Olsen, O, Henriksen, A.
登録日2005-01-04
公開日2006-06-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Barley Aldose Reductase: Structure, Cofactor Binding, and Substrate Recognition in the Aldo/Keto Reductase 4C Family.
Proteins: Struct., Funct., Bioinf., 71, 2008
2BGS
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BU of 2bgs by Molmil
HOLO ALDOSE REDUCTASE FROM BARLEY
分子名称: ALDOSE REDUCTASE, BICARBONATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Olsen, J.G, Pedersen, L, Christensen, C.L, Olsen, O, Henriksen, A.
登録日2005-01-05
公開日2006-06-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Barley Aldose Reductase: Structure, Cofactor Binding, and Substrate Recognition in the Aldo/Keto Reductase 4C Family.
Proteins: Struct., Funct., Bioinf., 71, 2008
3FJN
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The crystal structure of 17-alpha hydroxysteroid dehydrogenase Y224D mutant.
分子名称: ACETATE ION, Aldo-keto reductase family 1 member C21
著者Dhagat, U, El-Kabbani, O.
登録日2008-12-14
公開日2009-11-24
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Studies on a Tyr residue critical for the binding of coenzyme and substrate in mouse 3(17)alpha-hydroxysteroid dehydrogenase (AKR1C21): structure of the Y224D mutant enzyme
Acta Crystallogr.,Sect.D, 66, 2010
8JP2
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BU of 8jp2 by Molmil
Crystal structure of AKR1C1 in complex with DFV
分子名称: 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P.
登録日2023-06-10
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Inhibition of AKR1Cs by liquiritigenin and the structural basis.
Chem.Biol.Interact., 385, 2023
8J0I
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BU of 8j0i by Molmil
Aldo-keto reductase KmAKR
分子名称: NADPH-dependent alpha-keto amide reductase, SODIUM ION
著者Xu, S.Y, Zhou, L, Xu, Y, Wang, Y.J, Zheng, Y.G.
登録日2023-04-11
公開日2024-04-17
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Aldo-keto reductase KmAKR from Kluyveromyces marxianus
To Be Published
8JP1
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Crystal structure of AKR1C3 in complex with DFV
分子名称: 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Zheng, X.H, Liu, H, Yao, Z.Q, Zhang, L.P.
登録日2023-06-10
公開日2024-04-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Inhibition of AKR1Cs by liquiritigenin and the structural basis.
Chem.Biol.Interact., 385, 2023
3GHS
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Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Second stage of radiation damage.
分子名称: Aldose reductase, CITRIC ACID, IDD594, ...
著者Petrova, T, Ginell, S, Hazemann, I, Mitschler, A, Podjarny, A, Joachimiak, A.
登録日2009-03-04
公開日2009-03-24
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献X-ray-radiation-induced cooperative atomic movements in protein.
J.Mol.Biol., 387, 2009
3G1R
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Crystal structure of human liver 5beta-reductase (AKR1D1) in complex with NADP and Finasteride. Resolution 1.70 A
分子名称: (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide, 3-oxo-5-beta-steroid 4-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Di Costanzo, L, Drury, J.E, Penning, T.M, Christianson, D.W.
登録日2009-01-30
公開日2009-06-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.701 Å)
主引用文献Inhibition of human steroid 5beta-reductase (AKR1D1) by finasteride and structure of the enzyme-inhibitor complex.
J.Biol.Chem., 284, 2009

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