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5DR3
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BU of 5dr3 by Molmil
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
5DR1
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BU of 5dr1 by Molmil
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
5DR0
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BU of 5dr0 by Molmil
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
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BU of 5dr4 by Molmil
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
4ALN
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BU of 4aln by Molmil
Crystal structure of S. aureus FabI (P32)
分子名称: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
著者Schiebel, J, Kisker, C.
登録日2012-03-04
公開日2012-05-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
4ALL
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BU of 4all by Molmil
Crystal structure of S. aureus FabI in complex with NADP and triclosan (P212121)
分子名称: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRICLOSAN
著者Schiebel, J, Chang, A, Tonge, P.J, Kisker, C.
登録日2012-03-04
公開日2012-05-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
4ALI
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BU of 4ali by Molmil
Crystal structure of S. aureus FabI in complex with NADP and triclosan (P1)
分子名称: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Schiebel, J, Chang, A, Tonge, P.J, Kisker, C.
登録日2012-03-04
公開日2012-05-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
4ALK
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BU of 4alk by Molmil
Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 2-phenoxyphenol
分子名称: 5-ETHYL-2-PHENOXYPHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ...
著者Schiebel, J, Chang, A, Tonge, P.J, Kisker, C.
登録日2012-03-04
公開日2012-05-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
4ALJ
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BU of 4alj by Molmil
Crystal structure of S. aureus FabI in complex with NADP and 5-chloro- 2-phenoxyphenol
分子名称: 5-CHLORO-2-PHENOXYPHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ...
著者Schiebel, J, Chang, A, Tonge, P.J, Kisker, C.
登録日2012-03-04
公開日2012-05-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
4ALM
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BU of 4alm by Molmil
Crystal structure of S. aureus FabI (P43212)
分子名称: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], SULFATE ION
著者Schiebel, J, Kisker, C.
登録日2012-03-04
公開日2012-05-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Structure, 20, 2012
4Y39
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BU of 4y39 by Molmil
Endothiapepsin in complex with fragment 75
分子名称: 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3M
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BU of 4y3m by Molmil
Endothiapepsin in complex with fragment 103
分子名称: 2-(4-fluorophenyl)acetohydrazide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y41
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BU of 4y41 by Molmil
Endothiapepsin in complex with fragment 112
分子名称: (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.403 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4T
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BU of 4y4t by Molmil
Endothiapepsin in complex with fragment 114
分子名称: 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.301 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3F
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BU of 4y3f by Molmil
Endothiapepsin in complex with fragment 78
分子名称: 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
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
4Y4W
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BU of 4y4w by Molmil
Endothiapepsin in complex with fragment 125
分子名称: 1,2-ETHANEDIOL, 4-methylpiperidine-1-carboximidamide, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.451 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3Q
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BU of 4y3q by Molmil
Endothiapepsin in complex with fragment 109
分子名称: 4-(diethylamino)benzohydrazide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
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
4Y4Z
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BU of 4y4z by Molmil
Endothiapepsin in complex with fragment 73
分子名称: (1Z)-N,N-diethylethanimidamide, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y5L
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BU of 4y5l by Molmil
Endothiapepsin in its apo form
分子名称: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (0.99 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y50
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BU of 4y50 by Molmil
Endothiapepsin in complex with fragment 81
分子名称: 1,2-ETHANEDIOL, 3-(dimethylamino)benzohydrazide, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4CV1
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BU of 4cv1 by Molmil
Crystal structure of S. aureus FabI in complex with NADPH and CG400549
分子名称: 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, CHLORIDE ION, ...
著者Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C.
登録日2014-03-22
公開日2014-04-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
J.Biol.Chem., 289, 2014
4D41
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BU of 4d41 by Molmil
Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(4-nitrophenoxy)phenol
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-HEXYL-2-(4-NITROPHENOXY)PHENOL, ...
著者Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C.
登録日2014-10-26
公開日2015-03-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Biochemistry, 54, 2015
4CV0
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BU of 4cv0 by Molmil
Crystal structure of S. aureus FabI in complex with NADPH and CG400549 (small unit cell)
分子名称: 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ...
著者Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C.
登録日2014-03-22
公開日2014-04-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
J.Biol.Chem., 289, 2014
4C72
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BU of 4c72 by Molmil
Crystal structure of M. tuberculosis C171Q KasA in complex with TLM5
分子名称: (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate, (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one, 1,2-ETHANEDIOL, ...
著者Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C.
登録日2013-09-19
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis
J.Biol.Chem., 288, 2013
4C6U
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BU of 4c6u by Molmil
Crystal structure of M. tuberculosis KasA in complex with TLM5
分子名称: (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one, 1,2-ETHANEDIOL, 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1, ...
著者Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C.
登録日2013-09-19
公開日2013-10-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Basis for the Recognition of Mycolic Acid Precursors by Kasa, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis
J.Biol.Chem., 288, 2013

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件を2024-07-17に公開中

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