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Endothiapepsin in complex with fragment 48
分子名称:	1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ...
著者	Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G.
登録日	2015-09-14
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.514 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

2DUX

Crystal structure of human Aldose Reductase complexed with zopolrestat after 3 days soaking (3days_soaked_1)
分子名称:	3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者	Steuber, H, Heine, A, Klebe, G.
登録日	2006-07-27
公開日	2006-10-03
最終更新日	2023-10-25
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006

5DQ1

Endothiapepsin in complex with fragment 34
分子名称:	1,2-ETHANEDIOL, 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one, Endothiapepsin, ...
著者	Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G.
登録日	2015-09-14
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.489 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

2DUZ

Human Aldose Reductase complexed with inhibitor zopolrestat after 3 days soaking (3days_soaked_2)
分子名称:	3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者	Steuber, H, Heine, A, Klebe, G.
登録日	2006-07-27
公開日	2006-10-03
最終更新日	2023-10-25
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions J.Mol.Biol., 363, 2006

2HV5

Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3)
分子名称:	3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者	Steuber, H, Heine, A, Klebe, G.
登録日	2006-07-27
公開日	2006-10-03
最終更新日	2023-10-25
実験手法	X-RAY DIFFRACTION (1.59 Å)
主引用文献	Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006

2HVN

Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst)
分子名称:	3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者	Steuber, H, Heine, A, Klebe, G.
登録日	2006-07-29
公開日	2006-10-03
最終更新日	2023-10-25
実験手法	X-RAY DIFFRACTION (1.58 Å)
主引用文献	Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006

2HVO

Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst)
分子名称:	3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者	Steuber, H, Heine, A, Klebe, G.
登録日	2006-07-29
公開日	2006-10-03
最終更新日	2023-10-25
実験手法	X-RAY DIFFRACTION (1.65 Å)
主引用文献	Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J.Mol.Biol., 363, 2006

5ISK

Endothiapepsin in complex with fluorinated primary amine fragment
分子名称:	2-amino-1-(4-fluorophenyl)ethan-1-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者	Radeva, N, Heine, A, Klebe, G.
登録日	2016-03-15
公開日	2017-03-29
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.14 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library to be published

5IS4

Endothiapepsin in complex with chiral brominated primary amine fragment
分子名称:	(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者	Radeva, N, Heine, A, Klebe, G.
登録日	2016-03-15
公開日	2017-03-29
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.368 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library to be published

5J25

Endothiapepsin in complex with fragment 158
分子名称:	2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide, ACETATE ION, Endothiapepsin, ...
著者	Krimmer, S.G, Heine, A, Klebe, G.
登録日	2016-03-29
公開日	2017-04-05
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.24 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

5ISJ

Endothiapepsin in complex with chiral chlorinated primary amine fragment
分子名称:	(1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者	Radeva, N, Heine, A, Klebe, G.
登録日	2016-03-15
公開日	2017-03-29
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.651 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library to be published

5HCO

Endothiapepsin in complex with hydrazide
分子名称:	4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者	Radeva, N, Heine, A, Klebe, G.
登録日	2016-01-04
公開日	2017-01-11
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.17 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

5DQ5

Endothiapepsin in complex with fragment 209
分子名称:	3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ...
著者	Radeva, N, Heine, A, Klebe, G.
登録日	2015-09-14
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.47 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library to be published

5DR7

Endothiapepsin in complex with fragment 311
分子名称:	(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ...
著者	Heine, A, Schiebel, J, Klebe, G.
登録日	2015-09-15
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.234 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

5DR1

Endothiapepsin in complex with fragment 278
分子名称:	1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者	Schiebel, J, Heine, A, Klebe, G.
登録日	2015-09-15
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.45 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

5DQ4

Endothiapepsin in complex with fragment 66
分子名称:	1-[6-(furan-2-yl)pyridin-3-yl]methanamine, Endothiapepsin, GLYCEROL
著者	Radeva, N, Heine, A, Klebe, G.
登録日	2015-09-14
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.15 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library to be published

5DR0

Endothiapepsin in complex with fragment 203
分子名称:	1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ...
著者	Schiebel, J, Heine, A, Klebe, G.
登録日	2015-09-15
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.4 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

5DR4

Endothiapepsin in complex with fragment 231
分子名称:	7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者	Schiebel, J, Heine, A, Klebe, G.
登録日	2015-09-15
公開日	2016-09-28
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

5DR3

Endothiapepsin in complex with fragment 333
分子名称:	1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ...
著者	Schiebel, J, Heine, A, Klebe, G.
登録日	2015-09-15
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.24 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

5DR8

Endothiapepsin in complex with fragment 330
分子名称:	2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ...
著者	Heine, A, Knoerlein, A, Schiebel, J, Klebe, G.
登録日	2015-09-15
公開日	2016-09-28
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.47 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

4YD5

Endothiapepsin in complex with fragment 236
分子名称:	1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者	Stieler, M, Heine, A, Klebe, G.
登録日	2015-02-20
公開日	2016-03-02
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.209 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

4YCY

Endothiapepsin in complex with fragment 218
分子名称:	2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者	Stieler, M, Heine, A, Klebe, G.
登録日	2015-02-20
公開日	2016-03-02
実験手法	X-RAY DIFFRACTION (1.699 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

4YD6

Endothiapepsin in complex with fragment 240
分子名称:	1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者	Stieler, M, Heine, A, Klebe, G.
登録日	2015-02-21
公開日	2016-03-02
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.298 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

4YCT

Endothiapepsin in complex with fragment 216
分子名称:	1,2-ETHANEDIOL, 4-(trifluoromethyl)benzenecarboximidamide, ACETATE ION, ...
著者	Stieler, M, Heine, A, Klebe, G.
登録日	2015-02-20
公開日	2016-03-02
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.13 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

4YD3

Endothiapepsin in complex with fragment 224
分子名称:	2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者	Stieler, M, Heine, A, Klebe, G.
登録日	2015-02-20
公開日	2016-03-02
最終更新日	2024-01-10
実験手法	X-RAY DIFFRACTION (1.248 Å)
主引用文献	Crystallographic Fragment Screening of an Entire Library To Be Published

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