5MNN
 
 | | Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K) | | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.859 Å) | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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5MNX
 | | Neutron structure of cationic trypsin in complex with 2-aminopyridine | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-09 | | Method: | NEUTRON DIFFRACTION (1.42 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MO2
 | | Neutron structure of cationic trypsin in complex with N-amidinopiperidine | | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | NEUTRON DIFFRACTION (1.5 Å) | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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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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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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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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5MOP
 | | Joint X-ray/neutron structure of cationic trypsin in its apo form | | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2018-01-17 | | Last modified: | 2024-10-23 | | Method: | NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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4D42
 | | Crystal structure of S. aureus FabI in complex with NADP and 4-fluoro- 5-hexyl-2-phenoxyphenol | | Descriptor: | 4-fluoro-5-hexyl-2-phenoxyphenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], GLUTAMIC ACID, ... | | 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 (2.02 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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4CUZ
 | | Crystal structure of S. aureus FabI in complex with NADPH and PT173 | | Descriptor: | 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one, ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | | Deposit date: | 2014-03-22 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.1 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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4D43
 | | Crystal structure of S. aureus FabI in complex with NADP and 2-(2- chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | | 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 (2.15 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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4D44
 | | Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 4-fluoro-2-((2-fluoropyridin-3-yl)oxy)phenol | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | | 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 (1.8 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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5OYX
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5OZ7
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5OZI
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5OZT
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5P06
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5OYU
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5OZ3
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5OYZ
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5OZ9
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5OZL
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5OZW
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5P09
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