4IUO
 
 | | 1.8 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) K170M Mutant in Complex with Quinate | | Descriptor: | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Light, S.H, Minasov, G, Duban, M.-E, Shuvalova, L, Kwon, K, Lavie, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-01-21 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of type I dehydroquinate dehydratase in complex with quinate and shikimate suggest a novel mechanism of schiff base formation.
Biochemistry, 53, 2014
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3L2I
 | | 1.85 Angstrom Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium LT2. | | Descriptor: | 3-dehydroquinate dehydratase, MAGNESIUM ION | | Authors: | Minasov, G, Light, S.H, Shuvalova, L, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-12-15 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A conserved surface loop in type I dehydroquinate dehydratases positions an active site arginine and functions in substrate binding.
Biochemistry, 50, 2011
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4UIO
 | | Structure of the Salmonella typhi Type I Dehydroquinase covalently inhibited by a 3-dehydroquinic acid derivative | | Descriptor: | (1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ... | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Tizon, L, Lence, E, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2015-03-30 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Chemical Modification of a Dehydratase Enzyme Involved in Bacterial Virulence by an Ammonium Derivative: Evidence of its Active Site Covalent Adduct.
J.Am.Chem.Soc., 137, 2015
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3S42
 | | Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella enterica Typhimurium LT2 with Malonate and Boric Acid at the Active Site | | Descriptor: | 3-dehydroquinate dehydratase, BORIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Light, S.H, Minasov, G, Duban, M.-E, Halavaty, A.S, Krishna, S.N, Shuvalova, L, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-05-18 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella enterica Typhimurium LT2 with Malonate and Boric Acid at the Active Site
To be Published
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1GQN
 | | Native 3-dehydroquinase from Salmonella typhi | | Descriptor: | 3-DEHYDROQUINATE DEHYDRATASE | | Authors: | Lee, W.-H, Perles, L.A, Nagem, R.A.P, Polikarpov, I, Sawyer, L. | | Deposit date: | 2001-11-26 | | Release date: | 2003-11-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Comparison of Different Crystal Forms of 3-Dehydroquinase from Salmonella Typhi and its Implications for Enzyme Activity
Acta Crystallogr.,Sect.D, 58, 2002
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3JS3
 | | Crystal structure of type I 3-dehydroquinate dehydratase (aroD) from Clostridium difficile with covalent reaction intermediate | | Descriptor: | 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE, 3-dehydroquinate dehydratase | | Authors: | Minasov, G, Light, S.H, Shuvalova, L, Dubrovska, I, Winsor, J, Peterson, S.N, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-09-09 | | Release date: | 2009-09-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Insights into the mechanism of type I dehydroquinate dehydratases from structures of reaction intermediates.
J.Biol.Chem., 286, 2011
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2EGZ
 | | Crystal structure of the 3-dehydroquinate dehydratase from Aquifex aeolicus VF5 | | Descriptor: | 3-dehydroquinate dehydratase, L(+)-TARTARIC ACID | | Authors: | Karthe, P, Kumarevel, T.S, Ebihara, A, Kuramitsu, S, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-03-02 | | Release date: | 2007-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of the 3-dehydroquinate dehydratase from Aquifex aeolicus VF5
To be Published
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1L9W
 | | CRYSTAL STRUCTURE OF 3-DEHYDROQUINASE FROM SALMONELLA TYPHI COMPLEXED WITH REACTION PRODUCT | | Descriptor: | 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE, 3-dehydroquinate dehydratase aroD | | Authors: | Lee, W.H, Perles, L.A, Nagem, R.A.P, Shrive, A.K, Hawkins, A, Sawyer, L, Polikarpov, I. | | Deposit date: | 2002-03-26 | | Release date: | 2003-03-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Comparison of different crystal forms of 3-dehydroquinase from Salmonella typhi and its implication for the enzyme activity.
Acta Crystallogr.,Sect.D, 58, 2002
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1QFE
 | | THE STRUCTURE OF TYPE I 3-DEHYDROQUINATE DEHYDRATASE FROM SALMONELLA TYPHI | | Descriptor: | 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE, PROTEIN (3-DEHYDROQUINATE DEHYDRATASE) | | Authors: | Shrive, A.K, Polikarpov, I, Sawyer, L, Coggins, J.R, Hawkins, A.R. | | Deposit date: | 1999-04-05 | | Release date: | 2000-04-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The two types of 3-dehydroquinase have distinct structures but catalyze the same overall reaction.
Nat.Struct.Biol., 6, 1999
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4PH6
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2YSW
 | | Crystal Structure of the 3-dehydroquinate dehydratase from Aquifex aeolicus VF5 | | Descriptor: | 3-dehydroquinate dehydratase | | Authors: | Tanaka, T, Kumarevel, T.S, Ebihara, A, Chen, L, Fu, Z.Q, Chrzas, J, Wang, B.C, Kuramitsu, S, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-04-04 | | Release date: | 2007-10-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure of the 3-dehydroquinate dehydratase from Aquifex aeolicus VF5
To be Published
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1SFJ
 | | 2.4A Crystal structure of Staphylococcus aureus type I 3-dehydroquinase, with 3-dehydroquinate bound | | Descriptor: | 3-DEHYDROSHIKIMATE, 3-dehydroquinate dehydratase | | Authors: | Nichols, C.E, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-02-19 | | Release date: | 2004-10-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of Staphylococcus aureus type I dehydroquinase from enzyme turnover experiments
Proteins, 56, 2004
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6H5D
 | | 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
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5SWU
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6H5G
 | | 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
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2YR1
 | | Crystal Structure of 3-dehydroquinate dehydratase from Geobacillus kaustophilus HTA426 | | Descriptor: | 3-dehydroquinate dehydratase | | Authors: | Kagawa, W, Kurumizaka, H, Bessho, Y, Chen, L, Fu, Z.Q, Chrzas, J, Wang, B.C, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-04-01 | | Release date: | 2007-10-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of 3-dehydroquinate dehydratase from Geobacillus kaustophilus HTA426
To be published
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1SFL
 | | 1.9A Crystal structure of Staphylococcus aureus type I 3-dehydroquinase, apo form | | Descriptor: | 3-dehydroquinate dehydratase | | Authors: | Nichols, C.E, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-02-20 | | Release date: | 2004-10-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of Staphylococcus aureus type I dehydroquinase from enzyme turnover experiments.
Proteins, 56, 2004
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6SFE
 | | 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
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6SFH
 | | 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
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8B2A
 | | 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
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8B2C
 | | 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
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8B2B
 | | 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
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6H5C
 | | 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
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6H5J
 | | 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
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6SFG
 | | 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
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