8EF8
| Staphylococcus aureus ClpP Y63W in complex with compound 3471 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, ATP-dependent Clp protease proteolytic subunit | Authors: | Lee, R.E, Griffith, E.C. | Deposit date: | 2022-09-08 | Release date: | 2023-07-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class To Be Published
|
|
5W18
| 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: | 9V7-PHE-SER-PRO-YCP-ALA-MP8, ATP-dependent Clp protease proteolytic subunit | Authors: | Lee, R.E, Griffith, E.C. | Deposit date: | 2017-06-02 | Release date: | 2017-08-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Ureadepsipeptides as ClpP Activators. Acs Infect Dis., 2019
|
|
8E7P
| Staphylococcus aureus ClpP in complex with compound 3421 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, ATP-dependent Clp protease proteolytic subunit | Authors: | Lee, R.E, Griffith, E.C. | Deposit date: | 2022-08-24 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class To Be Published
|
|
8E71
| Staphylococcus aureus ClpP in complex with compound 3471 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, ATP-dependent Clp protease proteolytic subunit | Authors: | Lee, R.E, Griffith, E.C. | Deposit date: | 2022-08-23 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class To Be Published
|
|
6N80
| S. aureus ClpP bound to anti-4a | Descriptor: | ATP-dependent Clp protease proteolytic subunit, N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide | Authors: | Lee, R.E, Griffith, E.C. | Deposit date: | 2018-11-28 | Release date: | 2019-06-26 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX. J.Med.Chem., 62, 2019
|
|
6CFD
| ADEP4 bound to E. faecium ClpP | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATP-dependent Clp protease proteolytic subunit, 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: | 2023-10-04 | 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
|
|
7JLS
| RV3666c bound to tripeptide | Descriptor: | Peptide SER-VAL-ALA, Probable periplasmic dipeptide-binding lipoprotein DppA | Authors: | Lee, R.E, Griffith, E.C, Miller, D.J. | Deposit date: | 2020-07-30 | Release date: | 2021-06-09 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Biophysical analysis of the Mycobacteria tuberculosis peptide binding protein DppA reveals a stringent peptide binding pocket. Tuberculosis (Edinb), 132, 2021
|
|
1SQ5
| Crystal Structure of E. coli Pantothenate kinase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, PANTOTHENOIC ACID, Pantothenate kinase | 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: | 2024-02-14 | 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
|
|
3MCN
| Crystal Structure of the 6-hyroxymethyl-7,8-dihydropterin pyrophosphokinase dihydropteroate synthase bifunctional enzyme from Francisella tularensis | Descriptor: | 2,6-diamino-5-nitropyrimidin-4(3H)-one, 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: | 2023-09-06 | 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
|
|
3MCM
| 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: | 2023-09-06 | 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
| Crystal Structure of the 6-hyroxymethyl-7,8-dihydropterin pyrophosphokinase dihydropteroate synthase bifunctional enzyme from Francisella tularensis | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase, 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: | 2023-09-06 | 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
|
|
6PKA
| |
6PMD
| |
5N2M
| Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-07 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue To Be Published
|
|
5N2L
| Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, SULFATE ION, ... | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-07 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue To Be Published
|
|
5VZ2
| |
8UVR
| Crystal structure of the wild-type Thermus thermophilus 70S ribosome in complex with spectinomycin, mRNA, deacylated A- and E-site tRNAphe, and deacylated P-site tRNAmet at 2.60A resolution | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Killam, B.Y, Phelps, G.A, Lee, R.E, Polikanov, Y.S. | Deposit date: | 2023-11-03 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Development of 2nd generation aminomethyl spectinomycins that overcome native efflux in Mycobacterium abscessus. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8UVS
| Crystal structure of the wild-type Thermus thermophilus 70S ribosome in complex with spectinomycin derivative 2694, mRNA, deacylated A- and E-site tRNAphe, and deacylated P-site tRNAmet at 2.75A resolution | Descriptor: | (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol, 16S Ribosomal RNA, 23S Ribosomal RNA, ... | Authors: | Killam, B.Y, Phelps, G.A, Lee, R.E, Polikanov, Y.S. | Deposit date: | 2023-11-03 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Development of 2nd generation aminomethyl spectinomycins that overcome native efflux in Mycobacterium abscessus. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
5EK9
| Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor | Descriptor: | Bromodomain-containing protein 2, propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Picaud, S, Fedorov, O, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-03 | Release date: | 2016-11-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. Bioorg. Med. Chem., 26, 2018
|
|
7UES
| PANK3 complex structure with compound PZ-4202 | Descriptor: | MAGNESIUM ION, N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-22 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties To Be Published
|
|
7UER
| |
7UEV
| |
7UY4
| Aminoglycoside-modifying enzyme ANT-3,9 in complex with spectinomycin and AMP-PNP | Descriptor: | Aminoglycoside (3'') (9) adenylyltransferase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Reeve, S.M, Lee, R.E, Das, N, Jayaraman, S. | Deposit date: | 2022-05-06 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Characterization of the spectinomycin deactivating enzyme ANT-3,9 To Be Published
|
|
7UE6
| PANK3 complex structure with compound PZ-3802 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile, ACETATE ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-21 | Release date: | 2023-04-05 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|
7UEQ
| PANK3 complex structure with compound PZ-4061 | Descriptor: | 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-22 | Release date: | 2023-03-29 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Development of Brain Penetrant Pyridazine Pantothenate Kinase Activators. J.Med.Chem., 67, 2024
|
|