Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
PDB: 54 results

2WYW
DownloadVisualize
BU of 2wyw by Molmil
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
2Y77
DownloadVisualize
BU of 2y77 by Molmil
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
2Y71
DownloadVisualize
BU of 2y71 by Molmil
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
2Y76
DownloadVisualize
BU of 2y76 by Molmil
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
2XGF
DownloadVisualize
BU of 2xgf by Molmil
Structure of the bacteriophage T4 long tail fibre needle-shaped receptor-binding tip
Descriptor: CARBONATE ION, FE (II) ION, LONG TAIL FIBER PROTEIN P37
Authors:Bartual, S.G, Otero, J.M, Garcia-Doval, C, Llamas-Saiz, A.L, Kahn, R, Fox, G.C, van Raaij, M.J.
Deposit date:2010-06-03
Release date:2010-11-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of the bacteriophage T4 long tail fiber receptor-binding tip.
Proc. Natl. Acad. Sci. U.S.A., 107, 2010
2XDA
DownloadVisualize
BU of 2xda by Molmil
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
2XB9
DownloadVisualize
BU of 2xb9 by Molmil
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
2XD9
DownloadVisualize
BU of 2xd9 by Molmil
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
2XB8
DownloadVisualize
BU of 2xb8 by Molmil
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
4UIO
DownloadVisualize
BU of 4uio by Molmil
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
4B6R
DownloadVisualize
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
4B6S
DownloadVisualize
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
4B6Q
DownloadVisualize
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
4BQS
DownloadVisualize
BU of 4bqs by Molmil
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
4CL0
DownloadVisualize
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
4CKW
DownloadVisualize
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
4CKX
DownloadVisualize
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
4CNP
DownloadVisualize
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
4CKY
DownloadVisualize
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
4CKZ
DownloadVisualize
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
4B6P
DownloadVisualize
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
DownloadVisualize
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
4CNN
DownloadVisualize
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
4CNO
DownloadVisualize
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
4CLM
DownloadVisualize
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

226707

PDB entries from 2024-10-30

PDB statisticsPDBj update infoContact PDBjnumon