5M9F
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![BU of 5m9f by Molmil](/molmil-images/mine/5m9f) | |
5N8D
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![BU of 5n8d by Molmil](/molmil-images/mine/5n8d) | |
5N83
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![BU of 5n83 by Molmil](/molmil-images/mine/5n83) | |
5NBH
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![BU of 5nbh by Molmil](/molmil-images/mine/5nbh) | |
5NC1
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2WKS
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![BU of 2wks by Molmil](/molmil-images/mine/2wks) | Structure of Helicobacter pylori Type II Dehydroquinase with a new carbasugar-thiophene inhibitor. | Descriptor: | (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE | Authors: | Otero, J.M, Guardado-Calvo, P, Llamas-Saiz, A.L, Prazeres, V.F.V, Tizon, L, Castedo, L, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2009-06-17 | Release date: | 2009-11-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Synthesis and biological evaluation of new nanomolar competitive inhibitors of Helicobacter pylori type II dehydroquinase. Structural details of the role of the aromatic moieties with essential residues. J. Med. Chem., 53, 2010
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2XDA
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![BU of 2xda by Molmil](/molmil-images/mine/2xda) | STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE IN COMPLEX WITH INHIBITOR COMPOUND (4R,6R,7S)-2-(2-Cyclopropyl)ethyl-4,6,7- trihydroxy-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid | Descriptor: | (4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID, 3-DEHYDROQUINATE DEHYDRATASE | Authors: | Paz, S, Tizon, L, Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, van Raaij, M.J, Lamb, H, Hawkins, A.R, Castedo, L, Gonzalez-Bello, C. | Deposit date: | 2010-04-30 | Release date: | 2010-11-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Tetrahydrobenzothiophene derivatives: conformationally restricted inhibitors of type II dehydroquinase. ChemMedChem, 6, 2011
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2WYW
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![BU of 2wyw by Molmil](/molmil-images/mine/2wyw) | High resolution structure of Thermus thermophilus enoyl-acyl carrier protein reductase NAD and triclosan-form | Descriptor: | ENOYL-[ACYL CARRIER PROTEIN] REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN | Authors: | Otero, J.M, Noel, A.J, Guardado-Calvo, P, Llamas-Saiz, A.L, van Raaij, M.J. | Deposit date: | 2009-11-20 | Release date: | 2010-11-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-resolution structures of Thermus thermophilus enoyl-acyl carrier protein reductase in the apo form, in complex with NAD+ and in complex with NAD+ and triclosan. Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun., 68, 2012
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2WYV
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![BU of 2wyv by Molmil](/molmil-images/mine/2wyv) | High resolution structure of Thermus thermophilus enoyl-acyl carrier protein reductase NAD-form | Descriptor: | ENOYL-[ACYL CARRIER PROTEIN] REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION | Authors: | Otero, J.M, Noel, A.J, Guardado-Calvo, P, Llamas-Saiz, A.L, van Raaij, M.J. | Deposit date: | 2009-11-20 | Release date: | 2010-11-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | High-resolution structures of Thermus thermophilus enoyl-acyl carrier protein reductase in the apo form, in complex with NAD+ and in complex with NAD+ and triclosan. Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun., 68, 2012
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2WYU
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![BU of 2wyu by Molmil](/molmil-images/mine/2wyu) | High resolution structure of Thermus thermophilus enoyl-acyl carrier protein reductase apo-form | Descriptor: | ENOYL-[ACYL CARRIER PROTEIN] REDUCTASE, GLYCEROL, SODIUM ION | Authors: | Otero, J.M, Noel, A.J, Guardado-Calvo, P, Llamas-Saiz, A.L, van Raaij, M.J. | Deposit date: | 2009-11-20 | Release date: | 2010-11-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | High-resolution structures of Thermus thermophilus enoyl-acyl carrier protein reductase in the apo form, in complex with NAD+ and in complex with NAD+ and triclosan. Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun., 68, 2012
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2XB8
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![BU of 2xb8 by Molmil](/molmil-images/mine/2xb8) | Structure of Mycobacterium tuberculosis type II dehydroquinase in complex with inhibitor compound (2R)-2-(4-methoxybenzyl)-3- dehydroquinic acid | Descriptor: | (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, ... | Authors: | Otero, J.M, Tizon, L, Llamas-Saiz, A.L, Fox, G.C, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2010-04-08 | Release date: | 2010-09-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Understanding the Key Factors that Control the Inhibition of Type II Dehydroquinase by (2R)-2- Benzyl-3-Dehydroquinic Acids. Chemmedchem, 5, 2010
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2Y71
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![BU of 2y71 by Molmil](/molmil-images/mine/2y71) | Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-1,4,5-trihydroxy-3-((5-methylbenzo(b) thiophen-2-yl)methoxy)cyclohex-2-enecarboxylate | Descriptor: | (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, SODIUM ION, ... | Authors: | Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, Tizon, L, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Ainsa, J.A, Castedo, L, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2011-01-28 | Release date: | 2011-08-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors. J. Med. Chem., 54, 2011
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2Y76
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![BU of 2y76 by Molmil](/molmil-images/mine/2y76) | Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-5-ylmethoxy)-2-(benzo(b) thiophen-5-ylmethyl)-1,4,5-trihydroxycyclohex-2-enecarboxylate | Descriptor: | (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | Authors: | Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, Tizon, L, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Ainsa, J.A, Castedo, L, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2011-01-28 | Release date: | 2011-08-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors. J. Med. Chem., 54, 2011
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2Y77
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![BU of 2y77 by Molmil](/molmil-images/mine/2y77) | Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-2-ylmethoxy)-1,4,5- trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-enecarboxylate | Descriptor: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | Authors: | Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, Tizon, L, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Ainsa, J.A, Castedo, L, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2011-01-28 | Release date: | 2011-08-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors. J. Med. Chem., 54, 2011
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2XD9
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![BU of 2xd9 by Molmil](/molmil-images/mine/2xd9) | STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE IN COMPLEX WITH INHIBITOR COMPOUND (4R,6R,7S)-4,6,7-Trihydroxy-2-((E)-prop-1- enyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid | Descriptor: | (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID, 3-DEHYDROQUINATE DEHYDRATASE | Authors: | Paz, S, Tizon, L, Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, van Raaij, M.J, Lamb, H, Hawkins, A.R, Lapthorn, A.J, Castedo, L, Gonzalez-Bello, C. | Deposit date: | 2010-04-30 | Release date: | 2010-11-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Tetrahydrobenzothiophene derivatives: conformationally restricted inhibitors of type II dehydroquinase. ChemMedChem, 6, 2011
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2XB9
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![BU of 2xb9 by Molmil](/molmil-images/mine/2xb9) | Structure of Helicobacter pylori type II dehydroquinase in complex with inhibitor compound (2R)-2-(4-methoxybenzyl)-3-dehydroquinic acid | Descriptor: | (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID, 3-DEHYDROQUINATE DEHYDRATASE, CITRIC ACID | Authors: | Otero, J.M, Tizon, L, Llamas-Saiz, A.L, Fox, G.C, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2010-04-08 | Release date: | 2010-09-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Understanding the Key Factors that Control the Inhibition of Type II Dehydroquinase by (2R)-2- Benzyl-3-Dehydroquinic Acids. Chemmedchem, 5, 2010
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2VAK
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![BU of 2vak by Molmil](/molmil-images/mine/2vak) | Crystal structure of the avian reovirus inner capsid protein sigmaA | Descriptor: | SIGMA A, SULFATE ION | Authors: | Guardado-Calvo, P, Llamas-Saiz, A.L, Fox, G.C, Hermo-Parrado, X.L, Vazquez-Iglesias, L, Martinez-Costas, J, Benavente, J, van Raaij, M.J. | Deposit date: | 2007-09-01 | Release date: | 2008-09-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Crystal structure of the avian reovirus inner capsid protein sigmaA. J.Virol., 82, 2008
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4B6S
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![BU of 4b6s by Molmil](/molmil-images/mine/4b6s) | Structure of Helicobacter pylori Type II Dehydroquinase inhibited by (2S)-2-Perfluorobenzyl-3-dehydroquinic acid | Descriptor: | (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, PHOSPHATE ION | Authors: | Otero, J.M, Llamas-Saiz, A.L, Lence, E, Tizon, L, Peon, A, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2012-08-14 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mechanistic basis of the inhibition of type II dehydroquinase by (2S)- and (2R)-2-benzyl-3-dehydroquinic acids. ACS Chem. Biol., 8, 2013
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4B6Q
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![BU of 4b6q by Molmil](/molmil-images/mine/4b6q) | Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2R)-2-(benzothiophen-5-yl)methyl-3-dehydroquinic acid | Descriptor: | (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | Authors: | Otero, J.M, Llamas-Saiz, A.L, Lence, E, Tizon, L, Peon, A, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2012-08-14 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Mechanistic basis of the inhibition of type II dehydroquinase by (2S)- and (2R)-2-benzyl-3-dehydroquinic acids. ACS Chem. Biol., 8, 2013
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4BQS
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![BU of 4bqs by Molmil](/molmil-images/mine/4bqs) | Crystal structure of Mycobacterium tuberculosis shikimate kinase in complex with ADP and a shikimic acid derivative. | Descriptor: | (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z),7-diene-8-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, SHIKIMATE KINASE | Authors: | Otero, J.M, Garcia-Doval, C, Llamas-Saiz, A.L, Blanco, B, Prado, V, Lence, E, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2013-06-02 | Release date: | 2013-08-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Mycobacterium tuberculosis shikimate kinase inhibitors: design and simulation studies of the catalytic turnover. J. Am. Chem. Soc., 135, 2013
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4B6P
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![BU of 4b6p by Molmil](/molmil-images/mine/4b6p) | Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2S)-2-Perfluorobenzyl-3-dehydroquinic acid | Descriptor: | (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | Authors: | Otero, J.M, Llamas-Saiz, A.L, Lence, E, Tizon, L, Peon, A, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2012-08-14 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mechanistic basis of the inhibition of type II dehydroquinase by (2S)- and (2R)-2-benzyl-3-dehydroquinic acids. ACS Chem. Biol., 8, 2013
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4D63
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![BU of 4d63 by Molmil](/molmil-images/mine/4d63) | |
4B6R
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![BU of 4b6r by Molmil](/molmil-images/mine/4b6r) | Structure of Helicobacter pylori Type II Dehydroquinase inhibited by (2S)-2-(4-methoxy)benzyl-3-dehydroquinic acid | Descriptor: | (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | Authors: | Otero, J.M, Llamas-Saiz, A.L, Lence, E, Tizon, L, Peon, A, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2012-08-14 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanistic basis of the inhibition of type II dehydroquinase by (2S)- and (2R)-2-benzyl-3-dehydroquinic acids. ACS Chem. Biol., 8, 2013
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4CL0
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![BU of 4cl0 by Molmil](/molmil-images/mine/4cl0) | Structure of the Mycobacterium tuberculosis Type II Dehydroquinase inhibited by a 3-dehydroquinic acid derivative | Descriptor: | (2R)-2-METHYL-3-DEHYDROQUINIC ACID, 3-DEHYDROQUINATE DEHYDRATASE | Authors: | Otero, J.M, Llamas-Saiz, A.L, Maneiro, M, Peon, A, Sedes, A, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2014-01-10 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase To be Published
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4CKW
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![BU of 4ckw by Molmil](/molmil-images/mine/4ckw) | Structure of the Mycobacterium tuberculosis Type II Dehydroquinase N12S mutant (Crystal Form 1) | Descriptor: | 3-DEHYDROQUINATE DEHYDRATASE, GLYCEROL | Authors: | Otero, J.M, Llamas-Saiz, A.L, Maneiro, M, Peon, A, Sedes, A, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2014-01-10 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase To be Published
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