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4V0S
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BU of 4v0s by Molmil
Crystal structure of Mycobacterium tuberculosis Type II Dehydroquinase D88N mutant inhibited by a 3-dehydroquinic acid derivative
Descriptor: (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid, 3,4-DIHYDROXY-2-[(2,3,4,5,6-PENTAFLUOROPHENYL)METHYL]BENZOIC ACID, 3-DEHYDROQUINATE DEHYDRATASE, ...
Authors:Otero, J.M, Llamas-Saiz, A.L, Santiago, C, Lamb, H, Hawkins, A.R, Maneiro, M, Peon, A, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2014-09-18
Release date:2016-01-13
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Investigation of the Dehydratation Mechanism Catalyzed by the Type II Dehydroquinase
To be Published
6H5D
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BU of 6h5d by Molmil
Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 2
Descriptor: (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase
Authors:Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2018-07-24
Release date:2019-07-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 9, 2019
6H5G
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BU of 6h5g by Molmil
Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 3
Descriptor: (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase
Authors:Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2018-07-24
Release date:2019-07-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 6, 2019
6H5C
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BU of 6h5c by Molmil
Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 1
Descriptor: (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid, 3-dehydroquinate dehydratase
Authors:Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2018-07-24
Release date:2019-07-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 9, 2019
6H5J
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BU of 6h5j by Molmil
Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 4
Descriptor: (3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase
Authors:Otero, J.M, Maneiro, M, Lence, E, Sanz-Gaitero, M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2018-07-24
Release date:2019-07-24
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 6, 2019
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
4CNO
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BU of 4cno by Molmil
Structure of the Salmonella typhi Type I 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, Lence, E, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2014-01-23
Release date:2014-10-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Insights into substrate binding and catalysis in bacterial type I dehydroquinase.
Biochem. J., 462, 2014
4CKZ
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BU of 4ckz by Molmil
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
4CKW
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BU of 4ckw by Molmil
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
4CNP
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BU of 4cnp by Molmil
Structure of the Salmonella typhi type I dehydroquinase inhibited by a 3-epiquinic acid derivative
Descriptor: (2S)-2-HYDROXY-3-EPIQUINIC ACID, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ...
Authors:Otero, J.M, Llamas-Saiz, A.L, Maneiro, M, Peon, A, Lence, E, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2014-01-23
Release date:2015-02-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Mechanistic Insight Into the Reaction Catalyzed by Type I Dehydroquinase
To be Published
4CKX
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BU of 4ckx by Molmil
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
4CNN
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BU of 4cnn by Molmil
High resolution structure of Salmonella typhi type I dehydroquinase
Descriptor: 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, CITRIC ACID, ...
Authors:Otero, J.M, Llamas-Saiz, A.L, Maneiro, M, Peon, A, Lence, E, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2014-01-23
Release date:2015-02-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Mechanistic Insight Into the Reaction Catalyzed by Type I 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
8B2C
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BU of 8b2c by Molmil
Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative
Descriptor: (1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid, 3-dehydroquinate dehydratase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Otero, J.M, Rodriguez, A, Maneiro, M, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2022-09-13
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Front Mol Biosci, 10, 2023
8B2A
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BU of 8b2a by Molmil
Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative
Descriptor: (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION, ...
Authors:Otero, J.M, Rodriguez, A, Maneiro, M, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2022-09-13
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Front Mol Biosci, 10, 2023
8B2B
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BU of 8b2b by Molmil
Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative
Descriptor: (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid, 3-dehydroquinate dehydratase, SODIUM ION
Authors:Otero, J.M, Rodriguez, A, Maneiro, M, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2022-09-13
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Front Mol Biosci, 10, 2023
6SFE
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BU of 6sfe by Molmil
CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 7
Descriptor: (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase
Authors:Sanz-Gaitero, M, Lence, E, Maneiro, M, Thompson, R, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2019-08-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Chemistry, 26, 2020
6SFH
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BU of 6sfh by Molmil
CRYSTAL STRUCTURE OF DHQ1 FROM Staphylococcus aureus COVALENTLY MODIFIED BY LIGAND 7
Descriptor: (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase, LITHIUM ION, ...
Authors:Sanz-Gaitero, M, Lence, E, Maneiro, M, Thompson, R, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2019-08-01
Release date:2020-04-15
Last modified:2020-07-08
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Chemistry, 26, 2020
6SFG
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BU of 6sfg by Molmil
CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 9
Descriptor: (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid, (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid, 3-dehydroquinate dehydratase
Authors:Sanz-Gaitero, M, Lence, E, Maneiro, M, Thompson, R, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2019-08-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Chemistry, 26, 2020
4CLM
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BU of 4clm by Molmil
Structure of Salmonella typhi type I dehydroquinase irreversibly inhibited with a 1,3,4-trihydroxyciclohexane-1-carboxylic acid derivative
Descriptor: (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ...
Authors:Otero, J.M, Llamas-Saiz, A.L, Tizon, L, Maneiro, M, Lence, E, Poza, S, Lamb, H, Hawkins, A.R, Blanco, B, Sedes, A, Peon, A, Gonzalez-Bello, C, van Raaij, M.J.
Deposit date:2014-01-15
Release date:2014-11-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Irreversible covalent modification of type I dehydroquinase with a stable Schiff base.
Org. Biomol. Chem., 13, 2015

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