4KIJ
 
 | | 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
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4KI7
 | | Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid] | | Descriptor: | 3-dehydroquinate dehydratase, 3-hydroxy-5-(3-nitrophenoxy)benzoic acid | | Authors: | Dias, M.V.B, Howard, N.G, Blundell, T.L, Abell, C. | | Deposit date: | 2013-05-01 | | 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
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4D6P
 | | RADA C-TERMINAL ATPASE DOMAIN FROM PYROCOCCUS FURIOSUS BOUND TO AMPPNP | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Marsh, M.E, Ehebauer, M.T, Scott, D, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | ATP Half-Sites in Rada and Rad51 Recombinases Bind Nucleotides
FEBS Open Bio, 6, 2016
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4E9D
 | | The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with 3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide | | Descriptor: | 3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide, GLYCEROL, Serine/threonine-protein kinase PLK1 | | Authors: | Sledz, P, Hyvonen, M, Lang, S, Stubbs, C.J, Abell, C. | | Deposit date: | 2012-03-21 | | Release date: | 2012-10-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | High-throughput interrogation of ligand binding mode using a fluorescence-based assay.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4EFK
 | | 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
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1YON
 | | Escherichia coli ketopantoate reductase in complex with 2-monophosphoadenosine-5'-diphosphate | | Descriptor: | 2-dehydropantoate 2-reductase, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | | Authors: | Ciulli, A, Lobley, C.M.C, Tuck, K.L, Williams, G, Smith, A.G, Blundell, T.L, Abell, C. | | Deposit date: | 2005-01-28 | | Release date: | 2006-04-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | pH-tuneable binding of 2'-phospho-ADP-ribose to ketopantoate reductase: a structural and calorimetric study.
Acta Crystallogr.,Sect.D, 63, 2007
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4EF6
 | | Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in complex with fragment 1 | | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzodioxol-5-yl)propanoic acid, ETHANOL, ... | | Authors: | Silvestre, H.L, Ciulli, A, Abell, C, Blundell, T. | | Deposit date: | 2012-03-29 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4E67
 | | The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with hydrocinnamoyl-derivatized PLHSpTA peptide | | Descriptor: | Serine/threonine-protein kinase PLK1, hydrocinnamoyl-derivatized PLHSpTA peptide | | Authors: | Sledz, P, Hyvonen, M, Tan, Y.S, Lang, S, Spring, D, Abell, C, Best, R.B. | | Deposit date: | 2012-03-15 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Using ligand-mapping simulations to design a ligand selectively targeting a cryptic surface pocket of polo-like kinase 1.
Angew.Chem.Int.Ed.Engl., 51, 2012
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4E9C
 | | The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with LDPPLHSpTA phosphopeptide | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, GLYCEROL, LDPPLHSpTA phosphopeptide, ... | | Authors: | Sledz, P, Hyvonen, M, Lang, S, Stubbs, C.J, Abell, C. | | Deposit date: | 2012-03-21 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High-throughput interrogation of ligand binding mode using a fluorescence-based assay.
Angew. Chem. Int. Ed. Engl., 51, 2012
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4NYC
 | | Crystal structure of the E. coli thiM riboswitch in complex with thieno[2,3-b]pyrazin-7-amine | | Descriptor: | MAGNESIUM ION, MANGANESE (II) ION, thiM TPP riboswitch, ... | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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4NYD
 | | Crystal structure of the E. coli thiM riboswitch in complex with hypoxanthine | | Descriptor: | HYPOXANTHINE, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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4NYA
 | | Crystal structure of the E. coli thiM riboswitch in complex with 5-(azidomethyl)-2-methylpyrimidin-4-amine | | Descriptor: | 5-(azidomethyl)-2-methylpyrimidin-4-amine, MAGNESIUM ION, thiM TPP riboswitch | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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1YJQ
 | | Crystal structure of ketopantoate reductase in complex with NADP+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-dehydropantoate 2-reductase, ACETATE ION, ... | | Authors: | Lobley, C.M.C, Ciulli, A, Whitney, H.M, Williams, G, Smith, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2005-01-15 | | Release date: | 2005-06-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | The crystal structure of Escherichia coli ketopantoate reductase with NADP+ bound.
Biochemistry, 44, 2005
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4NYB
 | | Crystal structure of the E. coli thiM riboswitch in complex with (4-(1,2,3-thiadiazol-4-yl)phenyl)methanamine | | Descriptor: | 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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4NYG
 | | Crystal structure of the E. coli thiM riboswitch in complex with thiamine | | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, MAGNESIUM ION, thiM TPP riboswitch | | Authors: | Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically.
Chem.Biol., 21, 2014
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2B8Q
 | | X-ray structure of Acanthamoeba ployphaga mimivirus nucleoside diphosphate kinase complexed with TDP | | Descriptor: | MAGNESIUM ION, PHOSPHATE ION, Probable nucleoside diphosphate kinase, ... | | Authors: | Jeudy, S, Claverie, J.M, Abergel, C. | | Deposit date: | 2005-10-10 | | Release date: | 2005-11-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Dissecting the unique nucleotide specificity of mimivirus nucleoside diphosphate kinase.
J.Virol., 83, 2009
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2B8P
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2VCD
 | | Solution structure of the FKBP-domain of Legionella pneumophila Mip in complex with rapamycin | | Descriptor: | Outer membrane protein MIP, RAPAMYCIN IMMUNOSUPPRESSANT DRUG | | Authors: | Ceymann, A, Horstmann, M, Ehses, P, Schweimer, K, Paschke, A.-K, Fischer, G, Roesch, P, Faber, C. | | Deposit date: | 2007-09-20 | | Release date: | 2008-09-02 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the Legionella pneumophila Mip-rapamycin complex.
BMC Struct. Biol., 8, 2008
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3EMT
 | | Crystal structure of the mimivirus NDK +Kpn-R107G double mutant complexed with dGDP | | Descriptor: | 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Nucleoside diphosphate kinase | | Authors: | Jeudy, S, Lartigue, A, Claverie, J.M, Abergel, C. | | Deposit date: | 2008-09-25 | | Release date: | 2009-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Dissecting the unique nucleotide specificity of mimivirus nucleoside diphosphate kinase.
J.Virol., 83, 2009
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3ELH
 | | X-ray structure of Acanthamoeba ployphaga mimivirus nucleoside diphosphate kinase complexed with dUDP | | Descriptor: | DEOXYURIDINE-5'-DIPHOSPHATE, MAGNESIUM ION, Nucleoside diphosphate kinase | | Authors: | Jeudy, S, Lartigue, A, Claverie, J.M, Abergel, C. | | Deposit date: | 2008-09-22 | | Release date: | 2009-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Dissecting the unique nucleotide specificity of mimivirus nucleoside diphosphate kinase.
J.Virol., 83, 2009
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3ETM
 | | Crystal structure of the mimivirus NDK +KPN-N62L-R107G triple mutant complexed with CDP | | Descriptor: | CYTIDINE-5'-DIPHOSPHATE, MAGNESIUM ION, Nucleoside diphosphate kinase | | Authors: | Jeudy, S, Lartigue, A, Claverie, J.M, Abergel, C. | | Deposit date: | 2008-10-08 | | Release date: | 2009-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Dissecting the unique nucleotide specificity of mimivirus nucleoside diphosphate kinase.
J.Virol., 83, 2009
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5EYR
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 5 at 1.57A resolution | | Descriptor: | 3-[1-[4-(methylaminomethyl)phenyl]piperidin-4-yl]-1-pyrrolidin-1-yl-propan-1-one, EthR | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-25 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.57 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
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5F08
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 14 at 1.92A resolution | | Descriptor: | HTH-type transcriptional regulator EthR, ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate | | 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 (1.92 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
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5EZG
 | | 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
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5F0H
 | | 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
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