Author results

5W18
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STAPHYLOCOCCUS AUREUS CLPP IN COMPLEX WITH (S)-N-((2R,6S,8AS,14AS,20S,23AS)-2,6-DIMETHYL-5,8,14,19,23-PENTAOXOOCTADECAHYDRO-1H,5H,14H,19H-PYRIDO[2,1-I]DIPYRROLO[2,1-C:2',1'-L][1]OXA[4,7,10,13]TETRAAZACYCLOHEXADECIN-20-YL)-3-PHENYL-2-(3-PHENYLUREIDO)PROPANAMIDE
Descriptor:ATP-dependent Clp protease proteolytic subunit, 9V7-PHE-SER-PRO-YCP-ALA-MP8
Authors:Lee, R.E., Griffith, E.C.
Deposit date:2017-06-02
Release date:2017-08-09
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Design and Synthesis of Urea Depsipeptide as ClpP Activators
To Be Published
6CFD
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ADEP4 BOUND TO E. FAECIUM CLPP
Descriptor:ATP-dependent Clp protease proteolytic subunit, (4S)-2-METHYL-2,4-PENTANEDIOL, N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide
Authors:Lee, R.E., Griffith, E.C.
Deposit date:2018-02-14
Release date:2018-05-16
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:In VivoandIn VitroEffects of a ClpP-Activating Antibiotic against Vancomycin-Resistant Enterococci.
Antimicrob. Agents Chemother., 62, 2018
1SQ5
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CRYSTAL STRUCTURE OF E. COLI PANTOTHENATE KINASE
Descriptor:Pantothenate kinase, PANTOTHENOIC ACID, ADENOSINE-5'-DIPHOSPHATE
Authors:Ivey, R.A., Zhang, Y.-M., Virga, K.G., Hevener, K., Lee, R.E., Rock, C.O., Jackowski, S., Park, H.-W.
Deposit date:2004-03-17
Release date:2004-09-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The structure of the pantothenate kinase.ADP.pantothenate ternary complex reveals the relationship between the binding sites for substrate, allosteric regulator, and antimetabolites.
J.Biol.Chem., 279, 2004
1TWS
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DIHYDROPTEROATE SYNTHETASE FROM BACILLUS ANTHRACIS
Descriptor:DHPS, Dihydropteroate synthase, SULFATE ION
Authors:Babaoglu, K., Qi, J., Lee, R.E., White, S.W.
Deposit date:2004-07-01
Release date:2004-09-14
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design.
STRUCTURE, 12, 2004
1TWW
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DIHYDROPTEROATE SYNTHETASE, WITH BOUND SUBSTRATE ANALOGUE PTPP, FROM BACILLUS ANTHRACIS
Descriptor:DHPS, Dihydropteroate synthase, SULFATE ION, ...
Authors:Babaoglu, K., Qi, J., Lee, R.E., White, S.W.
Deposit date:2004-07-01
Release date:2004-09-14
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design.
STRUCTURE, 12, 2004
1TX0
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DIHYDROPTEROATE SYNTHETASE, WITH BOUND PRODUCT ANALOGUE PTEROIC ACID, FROM BACILLUS ANTHRACIS
Descriptor:DHPS, Dihydropteroate synthase, SULFATE ION, ...
Authors:Babaoglu, K., Qi, J., Lee, R.E., White, S.W.
Deposit date:2004-07-01
Release date:2004-09-14
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design.
STRUCTURE, 12, 2004
1TX2
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DIHYDROPTEROATE SYNTHETASE, WITH BOUND INHIBITOR MANIC, FROM BACILLUS ANTHRACIS
Descriptor:DHPS, Dihydropteroate synthase, SULFATE ION, ...
Authors:Babaoglu, K., Qi, J., Lee, R.E., White, S.W.
Deposit date:2004-07-01
Release date:2004-09-14
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design.
STRUCTURE, 12, 2004
2QK8
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CRYSTAL STRUCTURE OF THE ANTHRAX DRUG TARGET, BACILLUS ANTHRACIS DIHYDROFOLATE REDUCTASE
Descriptor:Dihydrofolate reductase, METHOTREXATE
Authors:Bennett, B.C., Xu, H., Simmerman, R.F., Lee, R.E., Dealwis, C.G.
Deposit date:2007-07-10
Release date:2007-08-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of the anthrax drug target, Bacillus anthracis dihydrofolate reductase.
J.Med.Chem., 50, 2007
3K8T
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STRUCTURE OF EUKARYOTIC RNR LARGE SUBUNIT R1 COMPLEXED WITH DESIGNED ADP ANALOG COMPOUND
Descriptor:Ribonucleoside-diphosphate reductase large chain 1, MAGNESIUM ION, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ...
Authors:Sun, D., Xu, H., Dealwis, C., Lee, R.E.
Deposit date:2009-10-14
Release date:2010-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Design, Synthesis, and Evaluation of 2'-(2-Hydroxyethyl)-2'-deoxyadenosine and the 5'-Diphosphate Derivative as Ribonucleotide Reductase Inhibitors
Chemmedchem, 4, 2009
3MCM
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CRYSTAL STRUCTURE OF THE 6-HYROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE DIHYDROPTEROATE SYNTHASE BIFUNCTIONAL ENZYME FROM FRANCISELLA TULARENSIS
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase, MAGNESIUM ION
Authors:Pemble IV, C.W., Mehta, P.K., Mehra, S., Li, Z., Lee, R.E., White, S.W.
Deposit date:2010-03-29
Release date:2010-12-22
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.dihydropteroate synthase bifunctional enzyme from Francisella tularensis.
Plos One, 5, 2010
3MCN
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CRYSTAL STRUCTURE OF THE 6-HYROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE DIHYDROPTEROATE SYNTHASE BIFUNCTIONAL ENZYME FROM FRANCISELLA TULARENSIS
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase, MAGNESIUM ION, 2,6-diamino-5-nitropyrimidin-4(3H)-one
Authors:Pemble IV, C.W., Mehta, P.K., Mehra, S., Li, Z., Lee, R.E., White, S.W.
Deposit date:2010-03-29
Release date:2010-12-22
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.dihydropteroate synthase bifunctional enzyme from Francisella tularensis.
Plos One, 5, 2010
3MCO
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CRYSTAL STRUCTURE OF THE 6-HYROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE DIHYDROPTEROATE SYNTHASE BIFUNCTIONAL ENZYME FROM FRANCISELLA TULARENSIS
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase, 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ...
Authors:Pemble IV, C.W., Mehta, P.K., Mehra, S., Li, Z., Lee, R.E., White, S.W.
Deposit date:2010-03-29
Release date:2010-12-22
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.dihydropteroate synthase bifunctional enzyme from Francisella tularensis.
Plos One, 5, 2010
3V5O
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STRUCTURAL AND MECHANISTIC STUDIES OF CATALYSIS AND SULFA DRUG RESISTANCE IN DIHYDROPTEROATE SYNTHASE
Descriptor:Dihydropteroate synthase, SULFATE ION
Authors:Yun, M., Wu, Y., Li, Z., Zhao, Y., Waddell, M.B., Ferreira, A.M., Lee, R.E., Bashford, D., White, S.W.
Deposit date:2011-12-16
Release date:2012-03-14
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Catalysis and sulfa drug resistance in dihydropteroate synthase.
Science, 335, 2012
4D8A
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CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 21
Descriptor:Dihydropteroate synthase, LYSINE, SULFATE ION, ...
Authors:Hammoudeh, D., Lee, R.E., White, S.W.
Deposit date:2012-01-10
Release date:2012-04-04
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.183 Å)
Cite:Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
4D8Z
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CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 24
Descriptor:Dihydropteroate Synthase, SULFATE ION, (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
Authors:Hammoudeh, D., Lee, R.E., White, S.W.
Deposit date:2012-01-11
Release date:2012-03-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.198 Å)
Cite:Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
4D9P
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CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 17
Descriptor:Dihydropteroate Synthase, SULFATE ION, (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
Authors:Hammoudeh, D., Lee, R.E., White, S.W.
Deposit date:2012-01-11
Release date:2012-03-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
4DAF
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CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 19
Descriptor:Dihydropteroate Synthase, (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, SULFATE ION
Authors:Hammoudeh, D., Lee, R.E., White, S.W.
Deposit date:2012-01-12
Release date:2012-04-04
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
4DAI
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CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 23
Descriptor:Dihydropteroate Synthase, (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid, SULFATE ION
Authors:Hammoudeh, D., Lee, R.E., White, S.W.
Deposit date:2012-01-12
Release date:2012-03-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
4DB7
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CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 25
Descriptor:Dihydropteroate Synthase, 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, SULFATE ION
Authors:Hammoudeh, D., Lee, R.E., White, S.W.
Deposit date:2012-01-13
Release date:2012-03-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
4M5G
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THE IDENTIFICATION, ANALYSIS AND STRUCTURE-BASED DEVELOPMENT OF NOVEL INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, 2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one, ...
Authors:Yun, M., Hoagland, D., Kumar, G., Waddell, B., Rock, C.O., Lee, R.E., White, S.W.
Deposit date:2013-08-08
Release date:2014-04-02
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.
Bioorg.Med.Chem., 22, 2014
4M5H
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THE IDENTIFICATION, ANALYSIS AND STRUCTURE-BASED DEVELOPMENT OF NOVEL INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, 4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile, ...
Authors:Yun, M., Hoagland, D., Kumar, G., Waddell, B., Rock, C.O., Lee, R.E., White, S.W.
Deposit date:2013-08-08
Release date:2014-04-02
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.
Bioorg.Med.Chem., 22, 2014
4M5I
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THE IDENTIFICATION, ANALYSIS AND STRUCTURE-BASED DEVELOPMENT OF NOVEL INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, CALCIUM ION, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ...
Authors:Yun, M., Hoagland, D., Kumar, G., Waddell, B., Rock, C.O., Lee, R.E., White, S.W.
Deposit date:2013-08-08
Release date:2014-04-02
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.
Bioorg.Med.Chem., 22, 2014
4M5J
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THE IDENTIFICATION, ANALYSIS AND STRUCTURE-BASED DEVELOPMENT OF NOVEL INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one, ...
Authors:Yun, M., Hoagland, D., Kumar, G., Waddell, B., Rock, C.O., Lee, R.E., White, S.W.
Deposit date:2013-08-08
Release date:2014-04-02
Last modified:2016-12-14
Method:X-RAY DIFFRACTION (1.696 Å)
Cite:The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.
Bioorg.Med.Chem., 22, 2014
4M5K
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THE IDENTIFICATION, ANALYSIS AND STRUCTURE-BASED DEVELOPMENT OF NOVEL INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, CALCIUM ION, ...
Authors:Yun, M., Hoagland, D., Kumar, G., Waddell, B., Rock, C.O., Lee, R.E., White, S.W.
Deposit date:2013-08-08
Release date:2014-04-02
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (1.296 Å)
Cite:The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.
Bioorg.Med.Chem., 22, 2014
4M5L
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THE IDENTIFICATION, ANALYSIS AND STRUCTURE-BASED DEVELOPMENT OF NOVEL INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE
Descriptor:2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, CALCIUM ION, ...
Authors:Yun, M., Hoagland, D., Kumar, G., Waddell, B., Rock, C.O., Lee, R.E., White, S.W.
Deposit date:2013-08-08
Release date:2014-04-02
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (1.094 Å)
Cite:The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.
Bioorg.Med.Chem., 22, 2014