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4KIJ
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Design and structural analysis of aromatic inhibitors of type II dehydroquinase dehydratase from Mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid]
Descriptor: 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid, 3-dehydroquinate dehydratase, CHLORIDE ION
Authors:Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C.
Deposit date:2013-05-02
Release date:2014-05-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Chemmedchem, 10, 2015
4KI7
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Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid]
Descriptor: 3-dehydroquinate dehydratase, 3-hydroxy-5-(3-nitrophenoxy)benzoic acid
Authors:Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C.
Deposit date:2013-05-01
Release date:2014-05-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Chemmedchem, 10, 2015
4CL0
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BU of 4cl0 by Molmil
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
4CKZ
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Structure of the Mycobacterium tuberculosis Type II Dehydroquinase D88N mutant
Descriptor: 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 (2.52 Å)
Cite:Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase
To be Published
4CKY
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BU of 4cky by Molmil
Structure of the Mycobacterium tuberculosis Type II Dehydroquinase inhibited by a 3-dehydroquinic acid derivative
Descriptor: 2,2-dimethyl-3-dehydroquinic acid, 3-DEHYDROQUINATE DEHYDRATASE, SODIUM ION, ...
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 (1.65 Å)
Cite:Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase
To be Published
4CKX
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Structure of the Mycobacterium tuberculosis Type II Dehydroquinase N12S mutant (Crystal Form 2)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 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 (2.6 Å)
Cite:Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase
To be Published
4CKW
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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
4CIY
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BU of 4ciy by Molmil
Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex with (1R,4R,5R)-1,4,5-trihydroxy-3-((1R)-1-hydroxy-2- phenyl)ethylcyclohex-2-en-1-carboxylic acid
Descriptor: (1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ...
Authors:Otero, J.M, Llamas-Saiz, A.L, Lamb, H, Hawkins, A.R, Blanco, B, Sedes, A, Peon, A, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2013-12-17
Release date:2014-04-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.
J. Med. Chem., 57, 2014
4CIX
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BU of 4cix by Molmil
Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex with(1R,4R,5R)-1,4,5-trihydroxy-3-((1S)-1-hydroxy-2-phenyl) ethylcyclohex-2-en-1-carboxylic acid
Descriptor: (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION
Authors:Otero, J.M, Llamas-Saiz, A.L, Lamb, H, Hawkins, A.R, Blanco, B, Sedes, A, Peon, A, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2013-12-17
Release date:2014-04-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.
J. Med. Chem., 57, 2014
4CIW
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BU of 4ciw by Molmil
Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex with (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid
Descriptor: (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, SODIUM ION, ...
Authors:Otero, J.M, Llamas-Saiz, A.L, Lamb, H, Hawkins, A.R, Blanco, B, Sedes, A, Peon, A, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2013-12-17
Release date:2014-04-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.
J. Med. Chem., 57, 2014
4CIV
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BU of 4civ by Molmil
Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex with (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid
Descriptor: (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE
Authors:Otero, J.M, Llamas-Saiz, A.L, Lamb, H, Hawkins, A.R, Blanco, B, Sedes, A, Peon, A, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2013-12-17
Release date:2014-04-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.
J. Med. Chem., 57, 2014
4B6S
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BU of 4b6s by Molmil
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
4B6R
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BU of 4b6r by Molmil
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
4B6Q
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BU of 4b6q by Molmil
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
4B6P
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BU of 4b6p by Molmil
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
4B6O
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BU of 4b6o by Molmil
Structure of Mycobacterium tuberculosis 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
3U80
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BU of 3u80 by Molmil
1.60 Angstrom Resolution Crystal Structure of a 3-Dehydroquinate Dehydratase-like Protein from Bifidobacterium longum
Descriptor: 3-dehydroquinate dehydratase, type II
Authors:Light, S.H, Minasov, G, Shuvalova, L, Papazisi, L, Lavie, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2011-10-14
Release date:2011-10-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of a type II dehydroquinate dehydratase-like protein from Bifidobacterium longum.
J.Struct.Funct.Genom., 14, 2013
3N8N
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BU of 3n8n by Molmil
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 6
Descriptor: (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase
Authors:Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
Deposit date:2010-05-28
Release date:2011-05-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N8K
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BU of 3n8k by Molmil
Type II dehydroquinase from Mycobacterium tuberculosis complexed with citrazinic acid
Descriptor: 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION
Authors:Snee, W.C, Palaninathan, S.K, Sacchettini, J.C, Dias, M.V.B, Bromfield, K.M, Payne, R, Ciulli, A, Howard, N.I, Abell, C, Blundell, T.L, TB Structural Genomics Consortium (TBSGC)
Deposit date:2010-05-28
Release date:2010-07-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N87
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BU of 3n87 by Molmil
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 3
Descriptor: (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase
Authors:Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
Deposit date:2010-05-27
Release date:2011-05-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N86
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BU of 3n86 by Molmil
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4
Descriptor: (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase
Authors:Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
Deposit date:2010-05-27
Release date:2011-05-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N7A
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BU of 3n7a by Molmil
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 2
Descriptor: 2,3 -ANHYDRO-QUINIC ACID, 3-dehydroquinate dehydratase, GLYCEROL
Authors:Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
Deposit date:2010-05-26
Release date:2011-05-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N76
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BU of 3n76 by Molmil
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5
Descriptor: (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID, 3-dehydroquinate dehydratase
Authors:Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L.
Deposit date:2010-05-26
Release date:2011-05-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3N59
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BU of 3n59 by Molmil
Type II dehydroquinase from Mycobacterium Tuberculosis complexed with 3-dehydroshikimate
Descriptor: (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION
Authors:Snee, W.C, Palaninathan, S.K, Sacchettini, J.C, Dias, M.V.B, Bromfield, K.M, Payne, R, Ciulli, A, Howard, N.I, Abell, C, Blundell, T.L, TB Structural Genomics Consortium (TBSGC)
Deposit date:2010-05-24
Release date:2010-07-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
3LWZ
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1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis
Descriptor: 1,2-ETHANEDIOL, 3-dehydroquinate dehydratase, BETA-MERCAPTOETHANOL, ...
Authors:Minasov, G, Light, S.H, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2010-02-24
Release date:2010-03-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis.
TO BE PUBLISHED

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