5DR3
| Endothiapepsin in complex with fragment 333 | Descriptor: | 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR1
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5DR0
| Endothiapepsin in complex with fragment 203 | Descriptor: | 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DR4
| Endothiapepsin in complex with fragment 231 | Descriptor: | 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4ALN
| Crystal structure of S. aureus FabI (P32) | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] | Authors: | Schiebel, J, Kisker, C. | Deposit date: | 2012-03-04 | Release date: | 2012-05-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality Structure, 20, 2012
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4ALL
| Crystal structure of S. aureus FabI in complex with NADP and triclosan (P212121) | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRICLOSAN | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | Deposit date: | 2012-03-04 | Release date: | 2012-05-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality Structure, 20, 2012
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4ALI
| Crystal structure of S. aureus FabI in complex with NADP and triclosan (P1) | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | Deposit date: | 2012-03-04 | Release date: | 2012-05-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality Structure, 20, 2012
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4ALK
| Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 2-phenoxyphenol | Descriptor: | 5-ETHYL-2-PHENOXYPHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | Deposit date: | 2012-03-04 | Release date: | 2012-05-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality Structure, 20, 2012
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4ALJ
| Crystal structure of S. aureus FabI in complex with NADP and 5-chloro- 2-phenoxyphenol | Descriptor: | 5-CHLORO-2-PHENOXYPHENOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Kisker, C. | Deposit date: | 2012-03-04 | Release date: | 2012-05-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality Structure, 20, 2012
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4ALM
| Crystal structure of S. aureus FabI (P43212) | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], SULFATE ION | Authors: | Schiebel, J, Kisker, C. | Deposit date: | 2012-03-04 | Release date: | 2012-05-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality Structure, 20, 2012
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4Y39
| Endothiapepsin in complex with fragment 75 | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3M
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4Y41
| Endothiapepsin in complex with fragment 112 | Descriptor: | (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.403 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4T
| Endothiapepsin in complex with fragment 114 | Descriptor: | 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.301 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3F
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4Y4W
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4Y3Q
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4Y4Z
| Endothiapepsin in complex with fragment 73 | Descriptor: | (1Z)-N,N-diethylethanimidamide, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y5L
| Endothiapepsin in its apo form | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y50
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4CV1
| Crystal structure of S. aureus FabI in complex with NADPH and CG400549 | Descriptor: | 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, CHLORIDE ION, ... | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
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4D41
| Crystal structure of S. aureus FabI in complex with NADP and 5-hexyl- 2-(4-nitrophenoxy)phenol | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-HEXYL-2-(4-NITROPHENOXY)PHENOL, ... | Authors: | Schiebel, J, Chang, A, Tonge, P.J, Sotriffer, C.A, Kisker, C. | Deposit date: | 2014-10-26 | Release date: | 2015-03-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry, 54, 2015
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4CV0
| Crystal structure of S. aureus FabI in complex with NADPH and CG400549 (small unit cell) | Descriptor: | 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
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4C72
| Crystal structure of M. tuberculosis C171Q KasA in complex with TLM5 | Descriptor: | (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, ... | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | Deposit date: | 2013-09-19 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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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4C6U
| Crystal structure of M. tuberculosis KasA in complex with TLM5 | Descriptor: | (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, ... | Authors: | Schiebel, J, Kapilashrami, K, Fekete, A, Bommineni, G.R, Schaefer, C.M, Mueller, M.J, Tonge, P.J, Kisker, C. | Deposit date: | 2013-09-19 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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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