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Crystal structure of Plasmodium berghei Enoyl-acyl-carrier-protein reductase with TRICLOSAN
Descriptor:	Enoyl-acyl carrier protein reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
Authors:	Sacchettini, J.C, Tsai, H.-C.
Deposit date:	2008-10-31
Release date:	2010-03-02
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (2.49 Å)
Cite:	The fatty acid biosynthesis enzyme FabI plays a key role in the development of liver-stage malarial parasites. Cell Host Microbe, 4, 2008

3GS4

Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid (inhibitor 15)
Descriptor:	3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid, Transthyretin
Authors:	Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C.
Deposit date:	2009-03-26
Release date:	2009-07-28
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (1.78 Å)
Cite:	Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis. Plos One, 4, 2009

3GS0

Human transthyretin (TTR) complexed with (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid (inhibitor 16)
Descriptor:	(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid, Transthyretin
Authors:	Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C.
Deposit date:	2009-03-26
Release date:	2009-07-28
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (1.85 Å)
Cite:	Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis. Plos One, 4, 2009

3GLZ

Human Transthyretin (TTR) complexed with(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid (inhibitor 11)
Descriptor:	3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid, Transthyretin
Authors:	Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C.
Deposit date:	2009-03-12
Release date:	2009-07-28
Last modified:	2023-09-06
Method:	X-RAY DIFFRACTION (1.78 Å)
Cite:	Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis Plos One, 4, 2009

5T8G

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-oxo-4-((thiophene-2-carbonyl)oxy)butanoic acid
Descriptor:	(3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Huang, H.-L, Sacchetiini, J.C.
Deposit date:	2016-09-07
Release date:	2016-10-26
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (2.04 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

6APZ

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-hydroxy-phenyldiketoacid
Descriptor:	(2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2017-08-18
Release date:	2018-08-22
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (2.254 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6ASU

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-methyl-phenyldiketoacid
Descriptor:	(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid, MAGNESIUM ION, Malate synthase G, ...
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2017-08-25
Release date:	2018-08-29
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (2.316 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6AS6

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-Prop-6-Me-phenyldiketoacid
Descriptor:	(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2017-08-23
Release date:	2018-08-29
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (1.4 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6BA7

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Cl-4-OH-phenyldiketoacid
Descriptor:	(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2017-10-12
Release date:	2018-09-05
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (2.496 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6AXB

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-naphthyldiketoacid
Descriptor:	(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2017-09-06
Release date:	2018-09-05
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6C2X

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Br-6-Me-phenyldiketoacid
Descriptor:	(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2018-01-09
Release date:	2018-09-05
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (2.6 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6C6O

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Br-4-OH-phenyldiketoacid
Descriptor:	(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2018-01-19
Release date:	2018-09-05
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (2.3 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6C7B

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with Methoxynaphthyldiketoacid
Descriptor:	(2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2018-01-22
Release date:	2018-09-05
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (2.133 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6C8P

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-F-phenyldiketoacid
Descriptor:	(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2018-01-25
Release date:	2018-09-05
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (1.635 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6AU9

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with dioxine-phenyldiketoacid
Descriptor:	(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2017-08-31
Release date:	2018-09-05
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

6BU1

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Br-3-OH-phenyldiketoacid
Descriptor:	(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC)
Deposit date:	2017-12-08
Release date:	2018-09-05
Last modified:	2023-10-04
Method:	X-RAY DIFFRACTION (1.584 Å)
Cite:	Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids. J Chem Inf Model, 58, 2018

5DRI

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid inhibitor
Descriptor:	(2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Krieger, I.V, Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-09-15
Release date:	2016-09-28
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (2.8 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

5DX7

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 5-(5-chlorothiophen-2-yl)isoxazole-3-carboxylic acid
Descriptor:	5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid, MAGNESIUM ION, Malate synthase G
Authors:	Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-09-23
Release date:	2016-10-05
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

5ECV

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(4-methyl-1H-indol-5-yl)-4-oxobut-2-enoic acid
Descriptor:	(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Krieger, I.V, Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-10-20
Release date:	2016-10-26
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (2.085 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

5E9X

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
Descriptor:	2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid, MAGNESIUM ION, Malate synthase G
Authors:	Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-10-15
Release date:	2016-10-26
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (1.943 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

5DRC

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid
Descriptor:	(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-09-15
Release date:	2016-09-28
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.18 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

5CAH

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
Descriptor:	6H-thieno[2,3-b]pyrrole-5-carboxylic acid, MAGNESIUM ION, Malate synthase G
Authors:	Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-06-29
Release date:	2016-08-10
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (2.303 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

5CC5

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 1H-indole-3-carboxylic acid
Descriptor:	1H-INDOLE-3-CARBOXYLIC ACID, GLYOXYLIC ACID, MAGNESIUM ION, ...
Authors:	Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-07-01
Release date:	2016-08-10
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (2.14 Å)
Cite:	Crystal structures of fragment-bound malate synthase from Mycobacterium tuberculosis provide insights into mechanism and potential inhibitor designs To Be Published

5C7V

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 1H-pyrrole-2-carboxylic acid
Descriptor:	MAGNESIUM ION, Malate synthase G, PYRROLE-2-CARBOXYLATE
Authors:	Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-06-25
Release date:	2016-08-10
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (2.504 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

5C9X

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2,4-dichloro-5-fluorobenzoic acid
Descriptor:	2,4-dichloro-5-fluorobenzoic acid, MAGNESIUM ION, Malate synthase G
Authors:	Huang, H.-L, Sacchettini, J.C.
Deposit date:	2015-06-29
Release date:	2016-08-10
Last modified:	2023-09-27
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange. J. Biol. Chem., 291, 2016

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