7R22
 
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1SMR
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6SQL
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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6SQB
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid | | Descriptor: | 3-(3-chlorophenyl)propanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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6SQD
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic acid | | Descriptor: | 2-pyrazol-1-ylbenzoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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6SQ9
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid | | Descriptor: | 3-hydroxynaphthalene-2-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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2J66
 | | Structural characterisation of BtrK decarboxylase from butirosin biosynthesis | | Descriptor: | 1,2-ETHANEDIOL, BTRK, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Popovic, B, Li, Y, Chirgadze, D.Y, Blundell, T.L, Spencer, J.B. | | Deposit date: | 2006-09-26 | | Release date: | 2006-09-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Characterisation of Btrk Decarboxylase from Bacillus Circulans Butirosin Biosynthesis
To be Published
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6TGV
 | | Crystal structure of Mycobacterium smegmatis CoaBC in complex with CTP and FMN | | Descriptor: | 1,2-ETHANEDIOL, CYTIDINE-5'-TRIPHOSPHATE, Coenzyme A biosynthesis bifunctional protein CoaBC, ... | | Authors: | Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2019-11-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
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2JXR
 | | STRUCTURE OF YEAST PROTEINASE A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide, PROTEINASE A, ... | | Authors: | Aguilar, C.F, Badasso, M, Dreyer, T, Cronin, N.B, Newman, M.P, Cooper, J.B, Hoover, D.J, Wood, S.P, Johnson, M.S, Blundell, T.L. | | Deposit date: | 1997-04-24 | | Release date: | 1997-10-29 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The three-dimensional structure at 2.4 A resolution of glycosylated proteinase A from the lysosome-like vacuole of Saccharomyces cerevisiae.
J.Mol.Biol., 267, 1997
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6THC
 | | Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone | | Descriptor: | (4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone, ACETATE ION, CALCIUM ION, ... | | Authors: | Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2019-11-19 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.033 Å) | | Cite: | Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
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6SQ5
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid | | Descriptor: | (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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6TH2
 | | Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2019-11-18 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.844 Å) | | Cite: | Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
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6SQ7
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid | | Descriptor: | 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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1SGF
 | | CRYSTAL STRUCTURE OF 7S NGF: A COMPLEX OF NERVE GROWTH FACTOR WITH FOUR BINDING PROTEINS (SERINE PROTEINASES) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, NERVE GROWTH FACTOR, ... | | Authors: | Bax, B.D.V, Blundell, T.L, Murray-Rust, J, Mcdonald, N.Q. | | Deposit date: | 1997-08-08 | | Release date: | 1998-05-27 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structure of mouse 7S NGF: a complex of nerve growth factor with four binding proteins.
Structure, 5, 1997
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5OU1
 | | M. thermoresistible IMPDH in complex with IMP and Compound 1 (7759844) | | Descriptor: | (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2017-08-23 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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5PEP
 | | X-RAY ANALYSES OF ASPARTIC PROTEASES. II. THREE-DIMENSIONAL STRUCTURE OF THE HEXAGONAL CRYSTAL FORM OF PORCINE PEPSIN AT 2.3 ANGSTROMS RESOLUTION | | Descriptor: | PEPSIN | | Authors: | Cooper, J.B, Khan, G, Taylor, G, Tickle, I.J, Blundell, T.L. | | Deposit date: | 1990-05-30 | | Release date: | 1990-07-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | X-ray analyses of aspartic proteinases. II. Three-dimensional structure of the hexagonal crystal form of porcine pepsin at 2.3 A resolution.
J.Mol.Biol., 214, 1990
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5O0H
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 2-(4-Chloro-3-nitrobenzoyl)benzoic acid (Fragment 6) | | Descriptor: | 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5O0A
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 5-methyl-1-phenyl-pyrazole-4-carboxylic acid (Fragment 1) | | Descriptor: | 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.805 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5O0F
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-(indol-3-yl)propanoic acid (Fragment 5) | | Descriptor: | INDOLYLPROPIONIC ACID, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.704 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5O0C
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-(3-methyl-1H-indol-1-yl)propanoic acid (Fragment 3) | | Descriptor: | 3-(3-methylindol-1-yl)propanoic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.642 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5O06
 | | Crystal structure of APO form of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus | | Descriptor: | 1,2-ETHANEDIOL, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.547 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5O0B
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Bromo-1H-indazole-5-carboxylic acid (Fragment 2) | | Descriptor: | 3-bromanyl-1~{H}-indazole-5-carboxylic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.735 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5NZ0
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with linezolid | | Descriptor: | 1,2-ETHANEDIOL, HTH-type transcriptional regulator EthR, N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide | | Authors: | Blaszczyk, M, Mendes, V, Nikiforov, P.O, Blundell, T.L. | | Deposit date: | 2017-05-12 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.825 Å) | | Cite: | The antibiotics linezolid and sutezolid are ligands for Mycobacterium tuberculosis EthR
To Be Published
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5OU2
 | | M. thermoresistible IMPDH in complex with IMP and Compound 2 (NMR744) | | Descriptor: | 4-(4-bromophenyl)-1H-imidazole, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2017-08-23 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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5OU3
 | | M. thermoresistible IMPDH in complex with IMP and Compound 31 (AT080) | | Descriptor: | (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2017-08-23 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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