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PDB: 518 results
5EZG
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BU of 5ezg by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 22 at 1.84A resolution
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-26
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
5F0H
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BU of 5f0h by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 28 at 1.99A resolution
Descriptor: 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide, HTH-type transcriptional regulator EthR
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 (1.99 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
5F1J
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BU of 5f1j by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 1 at 1.63A resolution
Descriptor: 3-cyclopentyl-1-pyrrolidin-1-yl-propan-1-one, HTH-type transcriptional regulator EthR
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-30
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.631 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
5F0C
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BU of 5f0c by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 4 at 1.87A resolution
Descriptor: 3-cyclopentyl-~{N}-(3-piperidin-1-ylphenyl)propanamide, HTH-type transcriptional regulator EthR, SULFATE ION
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 (1.87 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
5EZH
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BU of 5ezh by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 21 at 1.7A resolution
Descriptor: HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
Authors:Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L.
Deposit date:2015-11-26
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 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
5F0F
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BU of 5f0f by Molmil
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 15 at 1.76A resolution
Descriptor: 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile, HTH-type transcriptional regulator EthR, SULFATE ION
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 (1.76 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
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
4GCR
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BU of 4gcr by Molmil
STRUCTURE OF THE BOVINE EYE LENS PROTEIN GAMMA-B (GAMMA-II)-CRYSTALLIN AT 1.47 ANGSTROMS
Descriptor: GAMMA-B CRYSTALLIN
Authors:Slingsby, C, Najmudin, S, Nalini, V, Driessen, H.P.C, Blundell, T.L, Moss, D.S, Lindley, P.
Deposit date:1992-04-02
Release date:1993-10-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Structure of the bovine eye lens protein gammaB(gammaII)-crystallin at 1.47 A.
Acta Crystallogr.,Sect.D, 49, 1993
4A6X
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BU of 4a6x by Molmil
RadA C-terminal ATPase domain from Pyrococcus furiosus bound to ATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, DNA REPAIR AND RECOMBINATION PROTEIN RADA, MAGNESIUM ION
Authors:Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M.
Deposit date:2011-11-10
Release date:2012-11-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.548 Å)
Cite:ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides
FEBS Open Bio, 6, 2016
4A6P
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BU of 4a6p by Molmil
RadA C-terminal ATPase domain from Pyrococcus furiosus
Descriptor: DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION
Authors:Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M.
Deposit date:2011-11-08
Release date:2012-11-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.498 Å)
Cite:ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides
FEBS Open Bio, 6, 2016
4MUN
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BU of 4mun by Molmil
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(2-nitro-4-(trifluoromethyl)phenylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid
Descriptor: 1,2-ETHANEDIOL, ETHANOL, GLYCEROL, ...
Authors:Silvestre, H.L, Blundell, T.L.
Deposit date:2013-09-22
Release date:2014-08-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Chemmedchem, 11, 2016
3KGV
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BU of 3kgv by Molmil
Crystal Structure of Human DNA-dependent Protein Kinase Catalytic Subunit (DNA-PKcs)
Descriptor: DNA-dependent Protein Kinase Catalytic Subunit
Authors:Sibanda, B.L, Chirgadze, D.Y, Blundell, T.L.
Deposit date:2009-10-29
Release date:2009-12-22
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (6.6 Å)
Cite:Crystal structure of DNA-PKcs reveals a large open-ring cradle comprised of HEAT repeats.
Nature, 463, 2010
7YY0
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BU of 7yy0 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with 4'-phosphopantetheine
Descriptor: 4'-PHOSPHOPANTETHEINE, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.745 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY5
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BU of 7yy5 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 9
Descriptor: 2-naphthalen-2-ylethanoic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.499 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YYB
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BU of 7yyb by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 15
Descriptor: 4-hydroxy-6-methyl-2H-1-benzopyran-2-one, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.751 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY6
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BU of 7yy6 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 10
Descriptor: 6-methylpyridine-2,3-dicarboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.506 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY1
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BU of 7yy1 by Molmil
Mycobacterium abscessus Phosphopantetheine adenylyltransferase ternary complex with 4'-phosphopantetheine & non-hydrolyzable ATP analogue (AMPCPP)
Descriptor: 4'-PHOSPHOPANTETHEINE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY9
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BU of 7yy9 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 13
Descriptor: 2-azanyl-4-chloranyl-benzenecarbonitrile, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.485 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY3
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BU of 7yy3 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 7
Descriptor: 5-fluoroindole-2-carboxylic acid, MAGNESIUM ION, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.535 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YYC
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BU of 7yyc by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 16
Descriptor: 2-indol-1-ylethanoic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.499 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YWM
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BU of 7ywm by Molmil
Crystal structure of Mycobacterium abcessus Phosphopantetheine adenylyltransferase in complex with ATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-14
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.624 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY2
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BU of 7yy2 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Compound 20
Descriptor: 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.598 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY7
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BU of 7yy7 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 11
Descriptor: 3-hydroxynaphthalene-2-carboxylic acid, Phosphopantetheine adenylyltransferase, SULFATE ION
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.538 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY8
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BU of 7yy8 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 12
Descriptor: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid, 3-(INDOL-3-YL) LACTATE, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.516 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022

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数据于2024-07-24公开中

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