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PDB: 477 results

3KW1
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BU of 3kw1 by Molmil
Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA FlK - Wild type FlK in complex with FAcOPan
Descriptor: 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate, Fluoroacetyl-CoA thioesterase
Authors:Dias, M.V.B, Huang, F, Chirgadze, D.Y, Tosin, M, Spiteller, D, Valentine, E.F, Leadlay, P.F, Spencer, J.B, Blundell, T.L.
Deposit date:2009-11-30
Release date:2010-04-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK.
J.Biol.Chem., 285, 2010
3KV8
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Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA thioesterase FlK - Wild type FlK in complex with fluoro-acetate
Descriptor: Fluoroacetyl-CoA thioesterase FlK, fluoroacetic acid
Authors:Dias, M.V.B, Huang, F, Chirgadze, D.Y, Tosin, M, Spiteller, D, Valentine, E.F, Leadlay, P.F, Spencer, J.B, Blundell, T.L.
Deposit date:2009-11-29
Release date:2010-04-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK.
J.Biol.Chem., 285, 2010
1QIA
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BU of 1qia by Molmil
CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN
Descriptor: CALCIUM ION, STROMELYSIN-1, ZINC ION
Authors:Williams, M.G, Ye, Q.-Z, Molina, F, Johnson, L.L, Ortwine, D.F, Pavlovsky, A.G, Rubin, J.R, Skeean, R.W, White, A.D, Blundell, T.L, Humblet, C, Hupe, D.J, Dhanaraj, V.
Deposit date:1999-06-11
Release date:2003-02-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity
Protein Sci., 8, 1999
3KX7
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BU of 3kx7 by Molmil
Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA FlK - apo wild type FlK
Descriptor: Fluoroacetyl-CoA thioesterase FlK
Authors:Dias, M.V.B, Huang, F, Chirgadze, D.Y, Tosin, M, Spiteller, D, Valentine, E.F, Leadlay, P.F, Spencer, J.B, Blundell, T.L.
Deposit date:2009-12-02
Release date:2010-04-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK.
J.Biol.Chem., 285, 2010
5O0H
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BU of 5o0h by Molmil
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
3CMS
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BU of 3cms by Molmil
ENGINEERING ENZYME SUB-SITE SPECIFICITY: PREPARATION, KINETIC CHARACTERIZATION AND X-RAY ANALYSIS AT 2.0-ANGSTROMS RESOLUTION OF VAL111PHE SITE-MUTATED CALF CHYMOSIN
Descriptor: CHYMOSIN B
Authors:Newman, M, Frazao, C, Shearer, A, Tickle, I.J, Blundell, T.L.
Deposit date:1990-02-26
Release date:1992-10-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Engineering enzyme subsite specificity: preparation, kinetic characterization, and X-ray analysis at 2.0-A resolution of Val111Phe site-mutated calf chymosin.
Biochemistry, 29, 1990
3LE8
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BU of 3le8 by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
Descriptor: 1,2-ETHANEDIOL, 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid, ETHANOL, ...
Authors:Silvestre, H.L, Hung, A.W, Sledz, P, Ciulli, A, Blundell, T.L, Abell, C.
Deposit date:2010-01-14
Release date:2010-04-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Optimization of the interligand overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase.
J.Am.Chem.Soc., 132, 2010
5O06
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BU of 5o06 by Molmil
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
5O0B
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BU of 5o0b by Molmil
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
5O0A
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BU of 5o0a by Molmil
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
5O0F
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BU of 5o0f by Molmil
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
5O0C
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BU of 5o0c by Molmil
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
7NOS
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BU of 7nos by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with 4-bromo-6-(trifluoromethyl)-1H-benzo[d]imidazole.
Descriptor: 4-bromanyl-6-(trifluoromethyl)-1~{H}-benzimidazole, Ornithine carbamoyltransferase, PHOSPHATE ION
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NNF
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BU of 7nnf by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in apo form.
Descriptor: Ornithine carbamoyltransferase, PHOSPHATE ION
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-24
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NNY
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BU of 7nny by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with naphthalen-1-ol.
Descriptor: 1-NAPHTHOL, Ornithine carbamoyltransferase, PHOSPHATE ION
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NOU
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BU of 7nou by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with (3,5-dichlorophenyl)boronic acid.
Descriptor: Ornithine carbamoyltransferase, PHOSPHATE ION, [3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NNZ
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BU of 7nnz by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with 5-methyl-4-phenylthiazol-2-amine.
Descriptor: 5-methyl-4-phenyl-1,3-thiazol-2-amine, Ornithine carbamoyltransferase, PHOSPHATE ION
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NOT
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BU of 7not by Molmil
Crystal structure of Mycobacterium tuberculosis ArgC in complex with nicotinamide adenine dinucleotide phosphate (NADP+) and 5-Methoxy-3-indoleacetic acid
Descriptor: (5-methoxy-1H-indol-3-yl)acetic acid, N-acetyl-gamma-glutamyl-phosphate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Gupta, P, Mendes, V, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NNV
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BU of 7nnv by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with carbamoyl phosphate.
Descriptor: 1,2-ETHANEDIOL, Ornithine carbamoyltransferase, PHOSPHATE ION, ...
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NP0
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BU of 7np0 by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with (4-nitrophenyl)boronic acid.
Descriptor: Ornithine carbamoyltransferase, PHOSPHATE ION, p-nitrophenylboronic acid
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-26
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NOR
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BU of 7nor by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with 2-fluoro-4-hydroxybenzonitrile.
Descriptor: 2-fluoro-4-hydroxybenzonitrile, Ornithine carbamoyltransferase, PHOSPHATE ION
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NOV
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BU of 7nov by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with (4-methyl-3-nitrophenyl)boronic acid.
Descriptor: (4-methyl-3-nitro-phenyl)-oxidanyl-oxidanylidene-boron, Ornithine carbamoyltransferase, PHOSPHATE ION
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-26
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
7NNW
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BU of 7nnw by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with methyl 4-hydroxy-3-iodobenzoate.
Descriptor: Ornithine carbamoyltransferase, PHOSPHATE ION, methyl 3-iodanyl-4-oxidanyl-benzoate
Authors:Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
Deposit date:2021-02-25
Release date:2021-06-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
5OU1
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BU of 5ou1 by Molmil
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
5OU3
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BU of 5ou3 by Molmil
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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