5A90
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![BU of 5a90 by Molmil](/molmil-images/mine/5a90) | 100K Neutron Ligand Free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | Descriptor: | BETA-LACTAMASE CTX-M-97 | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (1.7 Å) | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5CG5
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![BU of 5cg5 by Molmil](/molmil-images/mine/5cg5) | Neutron crystal structure of human farnesyl pyrophosphate synthase in complex with risedronate | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, MAGNESIUM ION | Authors: | Yokoyama, T, Mizuguchi, M, Ostermann, A, Kusaka, K, Niimura, N, Schrader, T.E, Tanaka, I. | Deposit date: | 2015-07-09 | Release date: | 2015-10-14 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.402 Å), X-RAY DIFFRACTION | Cite: | Protonation State and Hydration of Bisphosphonate Bound to Farnesyl Pyrophosphate Synthase J.Med.Chem., 58, 2015
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5A93
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![BU of 5a93 by Molmil](/molmil-images/mine/5a93) | 293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | Deposit date: | 2015-07-17 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | NEUTRON DIFFRACTION (1.598 Å), X-RAY DIFFRACTION | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography. J.Med.Chem., 59, 2016
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5CG6
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![BU of 5cg6 by Molmil](/molmil-images/mine/5cg6) | Neutron crystal structure of human farnesyl pyrophosphate synthase in complex with risedronate and isopentenyl pyrophosphate | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl pyrophosphate synthase, ... | Authors: | Yokoyama, T, Mizuguchi, M, Ostermann, A, Kusaka, K, Niimura, N, Schrader, T.E, Tanaka, I. | Deposit date: | 2015-07-09 | Release date: | 2015-10-14 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Protonation State and Hydration of Bisphosphonate Bound to Farnesyl Pyrophosphate Synthase J.Med.Chem., 58, 2015
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5NFE
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![BU of 5nfe by Molmil](/molmil-images/mine/5nfe) | Neutron structure of human transthyretin (TTR) T119M mutant at room temperature to 1.85A resolution | Descriptor: | Transthyretin | Authors: | Yee, A.W, Moulin, M, Blakeley, M.P, Ostermann, A, Cooper, J.B, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | Deposit date: | 2017-03-14 | Release date: | 2019-01-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.853 Å), X-RAY DIFFRACTION | Cite: | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun, 10, 2019
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2QJO
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![BU of 2qjo by Molmil](/molmil-images/mine/2qjo) | crystal structure of a bifunctional NMN adenylyltransferase/ADP ribose pyrophosphatase (NadM) complexed with ADPRP and NAD from Synechocystis sp. | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Bifunctional NMN adenylyltransferase/Nudix hydrolase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Huang, N, Sorci, L, Zhang, X, Brautigan, C, Raffaelli, N, Magni, G, Grishin, N.V, Osterman, A, Zhang, H. | Deposit date: | 2007-07-08 | Release date: | 2008-03-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Bifunctional NMN Adenylyltransferase/ADP-Ribose Pyrophosphatase: Structure and Function in Bacterial NAD Metabolism. Structure, 16, 2008
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2QJT
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![BU of 2qjt by Molmil](/molmil-images/mine/2qjt) | Crystal structure of a bifunctional NMN adenylyltransferase/ADP ribose pyrophosphatase complexed with AMP and MN ion from Francisella tularensis | Descriptor: | ADENOSINE MONOPHOSPHATE, MANGANESE (II) ION, Nicotinamide-nucleotide adenylyltransferase | Authors: | Huang, N, Sorci, L, Zhang, X, Brautigan, C, Raffaelli, N, Magni, G, Grishin, N.V, Osterman, A, Zhang, H. | Deposit date: | 2007-07-09 | Release date: | 2008-03-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bifunctional NMN Adenylyltransferase/ADP-Ribose Pyrophosphatase: Structure and Function in Bacterial NAD Metabolism. Structure, 16, 2008
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2R5W
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![BU of 2r5w by Molmil](/molmil-images/mine/2r5w) | Crystal structure of a bifunctional NMN adenylyltransferase/ADP ribose pyrophosphatase from Francisella tularensis | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Nicotinamide-nucleotide adenylyltransferase | Authors: | Huang, N, Sorci, L, Zhang, X, Brautigan, C, Li, X, Raffaelli, N, Grishin, N, Osterman, A, Zhang, H. | Deposit date: | 2007-09-04 | Release date: | 2008-03-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bifunctional NMN Adenylyltransferase/ADP-Ribose Pyrophosphatase: Structure and Function in Bacterial NAD Metabolism. Structure, 16, 2008
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1K4K
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![BU of 1k4k by Molmil](/molmil-images/mine/1k4k) | Crystal structure of E. coli Nicotinic acid mononucleotide adenylyltransferase | Descriptor: | Nicotinic acid mononucleotide adenylyltransferase, XENON | Authors: | Zhang, H, Zhou, T, Kurnasov, O, Cheek, S, Grishin, N.V, Osterman, A.L. | Deposit date: | 2001-10-08 | Release date: | 2002-10-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of E. coli nicotinate mononucleotide adenylyltransferase and its complex with deamido-NAD. Structure, 10, 2002
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3HMC
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![BU of 3hmc by Molmil](/molmil-images/mine/3hmc) | Endolysin from Bacillus anthracis | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Putative prophage LambdaBa04, glycosyl hydrolase, ... | Authors: | Low, L.Y, Liddington, R. | Deposit date: | 2009-05-29 | Release date: | 2010-06-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Role of net charge on catalytic domain and influence of cell wall binding domain on bactericidal activity, specificity, and host range of phage lysins. J.Biol.Chem., 286, 2011
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3HMB
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![BU of 3hmb by Molmil](/molmil-images/mine/3hmb) | Mutant endolysin from Bacillus subtilis | Descriptor: | N-acetylmuramoyl-L-alanine amidase xlyA, ZINC ION | Authors: | Low, L.Y, Liddington, R. | Deposit date: | 2009-05-29 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Role of net charge on catalytic domain and influence of cell wall binding domain on bactericidal activity, specificity, and host range of phage lysins. J.Biol.Chem., 286, 2011
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3RDR
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![BU of 3rdr by Molmil](/molmil-images/mine/3rdr) | Structure of the catalytic domain of XlyA | Descriptor: | CHLORIDE ION, N-acetylmuramoyl-L-alanine amidase XlyA, ZINC ION | Authors: | Low, L.Y, Liddington, R.C. | Deposit date: | 2011-04-01 | Release date: | 2011-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Role of net charge on catalytic domain and influence of cell wall binding domain on bactericidal activity, specificity, and host range of phage lysins. J.Biol.Chem., 286, 2011
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4RPI
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![BU of 4rpi by Molmil](/molmil-images/mine/4rpi) | Crystal Structure of Nicotinate Mononucleotide Adenylyltransferase from Mycobacterium tuberculosis | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, nicotinate-nucleotide adenylyltransferase | Authors: | Rodionova, I, Zuccola, H, Sorci, L, Aleshin, A.E, Kazanov, M, Sergienko, E, Rubin, E, Locher, C, Osterman, A. | Deposit date: | 2014-10-30 | Release date: | 2015-01-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.417 Å) | Cite: | Mycobacterial nicotinate mononucleotide adenylyltransferase: structure, mechanism, and implications for drug discovery. J. Biol. Chem., 290, 2015
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5KB3
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![BU of 5kb3 by Molmil](/molmil-images/mine/5kb3) | 1.4 A resolution structure of Helicobacter Pylori MTAN in complexed with p-ClPh-DADMe-ImmA | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase, MAGNESIUM ION | Authors: | Banco, M.T, Ronning, D.R. | Deposit date: | 2016-06-02 | Release date: | 2016-11-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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5K1Z
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![BU of 5k1z by Molmil](/molmil-images/mine/5k1z) | Joint X-ray/neutron structure of MTAN complex with p-ClPh-Thio-DADMe-ImmA | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase | Authors: | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | Deposit date: | 2016-05-18 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (2.6 Å), X-RAY DIFFRACTION | Cite: | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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7YK9
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![BU of 7yk9 by Molmil](/molmil-images/mine/7yk9) | Neutron Structure of PcyA I86D Mutant Complexed with Biliverdin at Room Temperature | Descriptor: | 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, Phycocyanobilin:ferredoxin oxidoreductase | Authors: | Unno, M, Igarashi, K. | Deposit date: | 2022-07-22 | Release date: | 2023-01-25 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | Cite: | Neutron crystallography and quantum chemical analysis of bilin reductase PcyA mutants reveal substrate and catalytic residue protonation states. J.Biol.Chem., 299, 2022
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7YKB
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![BU of 7ykb by Molmil](/molmil-images/mine/7ykb) | Neutron Structure of PcyA D105N Mutant Complexed with Biliverdin at Room Temperature | Descriptor: | 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, Phycocyanobilin:ferredoxin oxidoreductase, SODIUM ION | Authors: | Unno, M, Nanasawa, R. | Deposit date: | 2022-07-22 | Release date: | 2023-01-25 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.38 Å), X-RAY DIFFRACTION | Cite: | Neutron crystallography and quantum chemical analysis of bilin reductase PcyA mutants reveal substrate and catalytic residue protonation states. J.Biol.Chem., 299, 2022
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6EYM
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![BU of 6eym by Molmil](/molmil-images/mine/6eym) | Neutron crystal structure of perdeuterated galectin-3C in complex with lactose | Descriptor: | Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Manzoni, F, Coates, L, Blakeley, M.P, Oksanen, E, Logan, D.T. | Deposit date: | 2017-11-13 | Release date: | 2018-09-12 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design. J. Med. Chem., 61, 2018
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6F2Q
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![BU of 6f2q by Molmil](/molmil-images/mine/6f2q) | Neutron crystal structure of perdeuterated galectin-3C in the ligand-free form | Descriptor: | Galectin-3 | Authors: | Manzoni, F, Blakeley, M.P, Oksanen, E, Logan, D.T. | Deposit date: | 2017-11-27 | Release date: | 2018-05-02 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.03 Å), X-RAY DIFFRACTION | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design. J. Med. Chem., 61, 2018
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5JPC
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![BU of 5jpc by Molmil](/molmil-images/mine/5jpc) | Joint X-ray/neutron structure of MTAN complex with Formycin A | Descriptor: | (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol, Aminodeoxyfutalosine nucleosidase | Authors: | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | Deposit date: | 2016-05-03 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | Cite: | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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5MNB
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![BU of 5mnb by Molmil](/molmil-images/mine/5mnb) | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.939 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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5MNC
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![BU of 5mnc by Molmil](/molmil-images/mine/5mnc) | Cationic trypsin in complex with aniline (deuterated sample at 100 K) | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.916 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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3W9C
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![BU of 3w9c by Molmil](/molmil-images/mine/3w9c) | Crystal structure of the electron transfer complex of cytochrome p450cam with putidaredoxin | Descriptor: | Camphor 5-monooxygenase, FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, ... | Authors: | Kikui, Y, Hiruma, Y, Hass, M.A, Koteishi, H, Ubbink, M, Nojiri, M. | Deposit date: | 2013-04-03 | Release date: | 2013-08-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structure of the cytochrome p450cam-putidaredoxin complex determined by paramagnetic NMR spectroscopy and crystallography. J.Mol.Biol., 425, 2013
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5MNA
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![BU of 5mna by Molmil](/molmil-images/mine/5mna) | Cationic trypsin in complex with aniline (deuterated sample at 295 K) | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.441 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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5MN1
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![BU of 5mn1 by Molmil](/molmil-images/mine/5mn1) | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 100 K) | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-12 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.79 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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