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4PRR
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BU of 4prr by Molmil
Human Aldose Reductase complexed with Schl7815 ((3-[3-(5-NITROFURAN-2-YL)PHENYL]PROPANOIC ACID)at 1.01 A
分子名称: 3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
4PRT
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BU of 4prt by Molmil
Human Aldose Reductase complexed with Schl12221 ({2-[5-(3-NITROPHENYL)FURAN-2-YL]PHENYL}ACETIC ACID) at 0.96 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
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
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
4QX4
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BU of 4qx4 by Molmil
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
4NKC
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BU of 4nkc by Molmil
Human Aldose Reductase complexed with Schl7764 at 1.12 A
分子名称: (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2013-11-12
公開日2015-03-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Keys to open the specificity pocket: Biaryl Inhibitors of the human aldose reductase
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
4XK2
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BU of 4xk2 by Molmil
Crystal structure of aldo-keto reductase from Polaromonas sp. JS666
分子名称: Aldo/keto reductase, CHLORIDE ION, SODIUM ION
著者Gasiorowska, O.A, Handing, K.B, Shabalin, I.G, Sroka, P, Hillerich, B.S, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC)
登録日2015-01-09
公開日2015-01-21
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of aldo-keto reductase from Polaromonas sp. JS666
to be published
4WEV
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BU of 4wev by Molmil
Crystal structure of human AKR1B10 complexed with NADP+ and sulindac
分子名称: 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
著者Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Crespo, I, Porte, S, Pares, X, Farres, J, Podjarny, A.
登録日2014-09-11
公開日2015-01-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.453 Å)
主引用文献Structural analysis of sulindac as an inhibitor of aldose reductase and AKR1B10.
Chem.Biol.Interact., 234, 2015
4XAP
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BU of 4xap by Molmil
Crystal structure of aldo-keto reductase from Sinorhizobium meliloti 1021
分子名称: Aldo-keto reductase
著者Gasiorowska, O.A, Handing, K.B, Shabalin, I.G, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC)
登録日2014-12-15
公開日2014-12-31
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Crystal structure of aldo-keto reductase from Sinorhizobium meliloti 1021
to be published
4WRH
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BU of 4wrh by Molmil
AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide
分子名称: 1,2-ETHANEDIOL, 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide, 5-methyl-4H-1,2,4-triazole-3-thiol, ...
著者Squire, C.J, Flanagan, J.U, Yosaatmadja, Y.
登録日2014-10-24
公開日2014-11-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide trapped in active site of AKR1C3
To Be Published
4R9O
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BU of 4r9o by Molmil
Crystal Structure of Putative Aldo/Keto Reductase from Salmonella enterica
分子名称: Putative aldo/keto reductase
著者Kim, Y, Maltseva, N, Stam, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2014-09-05
公開日2014-09-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.949 Å)
主引用文献Crystal Structure of Putative Aldo/Keto Reductase from Salmonella enterica
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
3WBW
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BU of 3wbw by Molmil
Crystal structure of Gox0644 in complex with NADPH
分子名称: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative 2,5-diketo-D-gluconic acid reductase, SULFATE ION
著者Yuan, Y.A, Wang, C.
登録日2013-05-22
公開日2014-05-28
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal structure of Gox0644 in complex with NADPH
To be Published
3WBX
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BU of 3wbx by Molmil
Crystal structure of Gox0644 at apoform
分子名称: Putative 2,5-diketo-D-gluconic acid reductase, SULFATE ION
著者Yuan, Y.A, Wang, C.
登録日2013-05-22
公開日2014-05-28
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of Gox0644 at apoform
TO BE PUBLISHED
3WBY
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BU of 3wby by Molmil
Crystal structure of Gox0644 D53A mutant in complex with NADPH
分子名称: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative 2,5-diketo-D-gluconic acid reductase
著者Yuan, Y.A, Wang, C.
登録日2013-05-22
公開日2014-05-28
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Crystal structure of Gox0644 D53A mutant in complex with NADPH
To be Published
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
4LB3
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BU of 4lb3 by Molmil
Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
著者Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A.
登録日2013-06-20
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.8 Å)
主引用文献Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LAZ
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BU of 4laz by Molmil
Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
著者Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A.
登録日2013-06-20
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.85 Å)
主引用文献Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LAU
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BU of 4lau by Molmil
Crystal structure of human AR complexed with NADP+ and {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
著者Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A.
登録日2013-06-20
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.843 Å)
主引用文献Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4LBR
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BU of 4lbr by Molmil
Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
著者Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A.
登録日2013-06-21
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.8 Å)
主引用文献Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
著者Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A.
登録日2013-06-20
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.8 Å)
主引用文献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
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
著者Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A.
登録日2013-06-21
公開日2014-04-30
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.76 Å)
主引用文献Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
4L1W
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BU of 4l1w by Molmil
Crystal Structuer of Human 3-alpha Hydroxysteroid Dehydrogenase Type 3 in Complex with NADP+ and Progesterone
分子名称: Aldo-keto reductase family 1 member C2, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROGESTERONE, ...
著者Zhang, B, Hu, X.-J, Lin, S.-X.
登録日2013-06-03
公開日2014-04-16
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Human 3-alpha hydroxysteroid dehydrogenase type 3 (3 alpha-HSD3): The V54L mutation restricting the steroid alternative binding and enhancing the 20 alpha-HSD activity
J.Steroid Biochem.Mol.Biol., 141, 2014

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件を2024-04-24に公開中

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