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PDB: 481 results

5F27
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BU of 5f27 by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 2 at 1.68A resolution
Descriptor: HTH-type transcriptional regulator EthR, ~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-12-01
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.684 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
5F04
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BU of 5f04 by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 3 at 1.84A resolution
Descriptor: 1,2-ETHANEDIOL, 3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one, GLYCEROL, ...
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
4KL9
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BU of 4kl9 by Molmil
Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in the space group C2
Descriptor: 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Dias, M.V.B, Tyrakis, P, Blundell, T.L.
Deposit date:2013-05-07
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs.
Structure, 22, 2014
4KIJ
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BU of 4kij by Molmil
Design and structural analysis of aromatic inhibitors of type II dehydroquinase dehydratase from Mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid]
Descriptor: 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid, 3-dehydroquinate dehydratase, CHLORIDE ION
Authors:Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C.
Deposit date:2013-05-02
Release date:2014-05-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and Structural Analysis of Aromatic Inhibitors of Type II Dehydroquinase from Mycobacterium tuberculosis.
Chemmedchem, 10, 2015
4KM2
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BU of 4km2 by Molmil
Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in an open conformation in complex with trimethoprim
Descriptor: 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, Dihydrofolate reductase, TRIMETHOPRIM
Authors:Dias, M.V.B, Tyrakis, P, Blundell, T.L.
Deposit date:2013-05-07
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs.
Structure, 22, 2014
5O08
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BU of 5o08 by Molmil
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with Dephospho-coenzyme A
Descriptor: 1,2-ETHANEDIOL, DEPHOSPHO COENZYME A, 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 (1.552 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
4KM0
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BU of 4km0 by Molmil
Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with pyrimethamine
Descriptor: 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Dihydrofolate reductase
Authors:Dias, M.V.B, Tyrakis, P, Blundell, T.L.
Deposit date:2013-05-07
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs.
Structure, 22, 2014
5O0D
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BU of 5o0d by Molmil
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Phenoxymandelic acid (Fragment 4)
Descriptor: (2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic 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 (1.539 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
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
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
4KNE
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BU of 4kne by Molmil
Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with cycloguanil
Descriptor: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, Dihydrofolate reductase
Authors:Dias, M.V.B, Tyrakis, P, Blundell, T.L.
Deposit date:2013-05-09
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs.
Structure, 22, 2014
1EPO
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BU of 1epo by Molmil
ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH CP-81,282 (MOR PHE NLE CHF NME)
Descriptor: ENDOTHIAPEPSIN, N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide
Authors:Veerapandian, B, Cooper, J.B, Blundell, T.L.
Deposit date:1994-07-27
Release date:1994-12-20
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Direct observation by X-ray analysis of the tetrahedral intermediate of aspartic proteinases.
Protein Sci., 1, 1992
4KLX
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BU of 4klx by Molmil
Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in an open conformation.
Descriptor: 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Dihydrofolate reductase
Authors:Dias, M.V.B, Tyrakis, P, Blundell, T.L.
Deposit date:2013-05-07
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs.
Structure, 22, 2014
4EFK
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BU of 4efk by Molmil
Pantothenate synthetase in complex with N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE
Descriptor: ETHANOL, GLYCEROL, IMIDAZOLE, ...
Authors:Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C.
Deposit date:2012-03-29
Release date:2013-03-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
3H4T
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BU of 3h4t by Molmil
Chimeric Glycosyltransferase for the generation of novel natural products - GtfAH1 in complex with UDP-2F-Glc
Descriptor: Glycosyltransferase GtfA, Glycosyltransferase, PHOSPHATE ION, ...
Authors:Dias, M.V.B, Truman, A.W, Wu, S, Blundell, T.L, Huang, F, Spencer, J.B.
Deposit date:2009-04-20
Release date:2009-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Chimeric glycosyltransferases for the generation of hybrid glycopeptides
Chem.Biol., 16, 2009
3H4I
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BU of 3h4i by Molmil
Chimeric Glycosyltransferase for the generation of novel natural products
Descriptor: Glycosyltransferase GtfA, Glycosyltransferase, SULFATE ION, ...
Authors:Dias, M.V.B, Truman, A.W, Wu, S, Blundell, T.L, Huang, F, Spencer, J.B.
Deposit date:2009-04-20
Release date:2009-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Chimeric glycosyltransferases for the generation of hybrid glycopeptides
Chem.Biol., 16, 2009
4G5Y
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BU of 4g5y by Molmil
Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in a ternary complex with ATP and N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, ETHANOL, GLYCEROL, ...
Authors:Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C.
Deposit date:2012-07-18
Release date:2013-07-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
1SAC
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BU of 1sac by Molmil
THE STRUCTURE OF PENTAMERIC HUMAN SERUM AMYLOID P COMPONENT
Descriptor: ACETIC ACID, CALCIUM ION, SERUM AMYLOID P COMPONENT
Authors:White, H.E, Emsley, J, O'Hara, B.P, Oliva, G, Srinivasan, N, Tickle, I.J, Blundell, T.L, Pepys, M.B, Wood, S.P.
Deposit date:1994-01-27
Release date:1994-05-31
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of pentameric human serum amyloid P component.
Nature, 367, 1994
3HWO
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BU of 3hwo by Molmil
Crystal structure of Escherichia coli enterobactin-specific isochorismate synthase EntC in complex with isochorismate
Descriptor: (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid, Isochorismate synthase entC, MAGNESIUM ION
Authors:Sridharan, S, Blundell, T.L.
Deposit date:2009-06-18
Release date:2010-02-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of Escherichia coli Enterobactin-specific Isochorismate Synthase (EntC) Bound to its Reaction Product Isochorismate: Implications for the Enzyme Mechanism and Differential Activity of Chorismate-utilizing Enzymes
J.Mol.Biol., 397, 2010
3ISJ
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BU of 3isj by Molmil
Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
Descriptor: 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide, ETHANOL, GLYCEROL, ...
Authors:Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C.
Deposit date:2009-08-26
Release date:2009-10-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase
Angew.Chem.Int.Ed.Engl., 48, 2009
3IMG
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BU of 3img by Molmil
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid
Descriptor: 1-benzofuran-2-carboxylic acid, 5-methoxy-1H-indole, ETHANOL, ...
Authors:Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C.
Deposit date:2009-08-10
Release date:2009-10-13
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
4G5F
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BU of 4g5f by Molmil
Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID
Descriptor: (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ...
Authors:Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A.
Deposit date:2012-07-17
Release date:2013-07-17
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
1SGF
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BU of 1sgf by Molmil
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
1IK9
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BU of 1ik9 by Molmil
CRYSTAL STRUCTURE OF A XRCC4-DNA LIGASE IV COMPLEX
Descriptor: DNA LIGASE IV, DNA REPAIR PROTEIN XRCC4
Authors:Sibanda, B.L, Critchlow, S.E, Begun, J, Pei, X.Y, Jackson, S.P, Blundell, T.L, Pellegrini, L.
Deposit date:2001-05-03
Release date:2001-11-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of an Xrcc4-DNA ligase IV complex.
Nat.Struct.Biol., 8, 2001

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