2F9V
| HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines | Descriptor: | (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID, NS3 protease/helicase, ZINC ION, ... | Authors: | Bogen, S.L, Ruan, S, Liu, R, Agrawal, S, Pichardo, J, Prongay, A, Baroudy, B, Saksena, A, Girijavallabhan, V, Njoroge, F.G. | Deposit date: | 2005-12-06 | Release date: | 2007-01-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity. Bioorg.Med.Chem.Lett., 16, 2006
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6ARH
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8V14
| Structure of NRAP-1 and its role in NMDAR signaling | Descriptor: | CALCIUM ION, NMDA receptor auxiliary protein | Authors: | Whitby, F.G, Goodell, D.J, Maricq, A.V, Hill, C.P. | Deposit date: | 2023-11-19 | Release date: | 2024-01-31 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mechanistic and structural studies reveal NRAP-1-dependent coincident activation of NMDARs. Cell Rep, 43, 2024
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8UC6
| Calpain-7:IST1 Complex | Descriptor: | Calpain-7, IST1 homolog | Authors: | Paine, E, Whitby, F.G, Hill, C.P, Sunquist, W.I. | Deposit date: | 2023-09-25 | Release date: | 2023-10-25 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | The Calpain-7 protease functions together with the ESCRT-III protein IST1 within the midbody to regulate the timing and completion of abscission. Elife, 12, 2023
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4DPP
| The structure of dihydrodipicolinate synthase 2 from Arabidopsis thaliana | Descriptor: | Dihydrodipicolinate synthase 2, chloroplastic, SODIUM ION | Authors: | Griffin, M.D.W, Billakanti, J.M, Gerrard, J.A, Dobson, R.C.J, Pearce, F.G. | Deposit date: | 2012-02-14 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Characterisation of the first enzymes committed to lysine biosynthesis in Arabidopsis thaliana Plos One, 7, 2012
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3C3O
| ALIX Bro1-domain:CHMIP4A co-crystal structure | Descriptor: | Charged multivesicular body protein 4a peptide, GLYCEROL, Programmed cell death 6-interacting protein | Authors: | McCullough, J.B, Fisher, R.D, Whitby, F.G, Sundquist, W.I, Hill, C.P. | Deposit date: | 2008-01-28 | Release date: | 2008-06-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | ALIX-CHMP4 interactions in the human ESCRT pathway. Proc.Natl.Acad.Sci.Usa, 105, 2008
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4DPQ
| The structure of dihydrodipicolinate synthase 2 from Arabidopsis thaliana in complex with (S)-lysine | Descriptor: | Dihydrodipicolinate synthase 2, chloroplastic, LYSINE, ... | Authors: | Griffin, M.D.W, Billakanti, J.M, Gerrard, J.A, Dobson, R.C.J, Pearce, F.G. | Deposit date: | 2012-02-14 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Characterisation of the first enzymes committed to lysine biosynthesis in Arabidopsis thaliana Plos One, 7, 2012
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3C3R
| ALIX BRO1 CHMP4C complex | Descriptor: | Charged multivesicular body protein 4c peptide, GLYCEROL, Programmed cell death 6-interacting protein | Authors: | McCullough, J.B, Fisher, R.D, Whitby, F.G, Sundquist, W.I, Hill, C.P. | Deposit date: | 2008-01-28 | Release date: | 2008-06-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | ALIX-CHMP4 interactions in the human ESCRT pathway. Proc.Natl.Acad.Sci.Usa, 105, 2008
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2GVF
| HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021 | Descriptor: | (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ... | Authors: | Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V. | Deposit date: | 2006-05-02 | Release date: | 2007-01-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease. Bioorg.Med.Chem.Lett., 16, 2006
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7P3U
| Chitin-active fungal AA11 LPMO | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Endoglucanase, putative | Authors: | Rohr, A.K, Stoepamo, F.G, Eijsink, V.G.H. | Deposit date: | 2021-07-08 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Characterization of a lytic polysaccharide monooxygenase from Aspergillus fumigatus shows functional variation among family AA11 fungal LPMOs. J.Biol.Chem., 297, 2021
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2F9U
| HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane | Descriptor: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE, NS3 protease/helicase', ZINC ION, ... | Authors: | Venkatraman, S, Njoroge, F.G, Wu, W, Girijavallabhan, V, Prongay, A.J, Butkiewicz, N, Pichardo, J. | Deposit date: | 2005-12-06 | Release date: | 2006-06-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid. Bioorg.Med.Chem.Lett., 16, 2006
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3MGN
| D-Peptide inhibitor PIE71 in complex with IQN17 | Descriptor: | D-PEPTIDE INHIBITOR PIE71, IQN17 | Authors: | Hill, C.P, Whitby, F.G, Kay, M, Francis, N. | Deposit date: | 2010-04-07 | Release date: | 2011-03-02 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design of a potent D-peptide HIV-1 entry inhibitor with a strong barrier to resistance. J.Virol., 84, 2010
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7JX4
| Crystal Structure of N-Lysine Peptoid-modified Collagen Triple Helix | Descriptor: | Collagen mimetic peptide with N-Lysine guest | Authors: | Yu, M.S, Whitby, F.G, Hill, C.P, Kessler, J.L, Yang, L.D. | Deposit date: | 2020-08-26 | Release date: | 2021-07-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Peptoid Residues Make Diverse, Hyperstable Collagen Triple-Helices. J.Am.Chem.Soc., 143, 2021
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7JX5
| Crystal Structure of N-Phenylalanine Peptoid-modified Collagen Triple Helix | Descriptor: | Collagen mimetic peptide with N-Phenylalanine guest | Authors: | Yu, M.S, Whitby, F.G, Hill, C.P, Kessler, J.L, Yang, L.D. | Deposit date: | 2020-08-26 | Release date: | 2021-07-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Peptoid Residues Make Diverse, Hyperstable Collagen Triple-Helices J.Am.Chem.Soc., 143, 2021
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4LCB
| Structure of Vps4 homolog from Acidianus hospitalis | Descriptor: | CHLORIDE ION, Cell division protein CdvC, Vps4 | Authors: | Han, H, Hill, C.P, Whitby, F.G, Monroe, N. | Deposit date: | 2013-06-21 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | The Oligomeric State of the Active Vps4 AAA ATPase. J.Mol.Biol., 426, 2014
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4LGM
| Crystal Structure of Sulfolobus solfataricus Vps4 | Descriptor: | CHLORIDE ION, Vps4 AAA ATPase | Authors: | Han, H, Hill, C.P, Whitby, F.G, Monroe, N. | Deposit date: | 2013-06-28 | Release date: | 2013-11-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.711 Å) | Cite: | The Oligomeric State of the Active Vps4 AAA ATPase. J.Mol.Biol., 426, 2014
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1B2M
| THREE-DIMENSIONAL STRUCTURE OF RIBONULCEASE T1 COMPLEXED WITH AN ISOSTERIC PHOSPHONATE ANALOGUE OF GPU: ALTERNATE SUBSTRATE BINDING MODES AND CATALYSIS. | Descriptor: | 5'-R(*GP*(U34))-3', RIBONUCLEASE T1 | Authors: | Arni, R.K, Watanabe, L, Ward, R.J, Kreitman, R.J, Kumar, K, Walz Jr, F.G. | Deposit date: | 1998-11-27 | Release date: | 1999-03-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Three-dimensional structure of ribonuclease T1 complexed with an isosteric phosphonate substrate analogue of GpU: alternate substrate binding modes and catalysis. Biochemistry, 38, 1999
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2OC7
| Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC1
| Structure of the HCV NS3/4A Protease Inhibitor CVS4819 | Descriptor: | (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OBQ
| Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization | Descriptor: | Hepatitis C virus, ZINC ION | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC0
| Structure of NS3 complexed with a ketoamide inhibitor SCh491762 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OC8
| Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034 | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-20 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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2OBO
| Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776 | Descriptor: | BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ... | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | Deposit date: | 2006-12-19 | Release date: | 2007-07-31 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization. J.Med.Chem., 50, 2007
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5CPL
| The crystal structure of Xenobiotic reductase A (XenA) from Pseudomonas putida in complex with a nicotinamide mimic (mNH2) | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, 1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide, CALCIUM ION, ... | Authors: | Knaus, T, Paul, C.E, Levy, C.W, Mutti, F.G, Hollmann, F, Scrutton, N.S. | Deposit date: | 2015-07-21 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Better than Nature: Nicotinamide Biomimetics That Outperform Natural Coenzymes. J.Am.Chem.Soc., 138, 2016
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5CPM
| XenA from Pseudomonas putida in complex with NADPH4. | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Xenobiotic reductase | Authors: | Knaus, T, Paul, C.E, Levy, C.W, Mutti, F.G, Hollmann, F, Scrutton, N.S. | Deposit date: | 2015-07-21 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Better than Nature: Nicotinamide Biomimetics That Outperform Natural Coenzymes. J.Am.Chem.Soc., 138, 2016
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