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5W18
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BU of 5w18 by Molmil
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
8E71
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BU of 8e71 by Molmil
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
8E7P
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BU of 8e7p by Molmil
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
8EF8
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BU of 8ef8 by Molmil
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
6CFD
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BU of 6cfd by Molmil
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
6N80
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BU of 6n80 by Molmil
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
7JLS
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BU of 7jls by Molmil
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:2021-12-29
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
6PKA
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BU of 6pka by Molmil
Structure of ClpP from Staphylococcus aureus in complex with ureadepsipeptide
Descriptor: ATP-dependent Clp protease proteolytic subunit, OO1-WFP-SER-PRO-YCP-ALA-MP8 ureadepsipeptide
Authors:Griffith, E.C, Lee, R.E.
Deposit date:2019-06-28
Release date:2019-11-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Ureadepsipeptides as ClpP Activators.
Acs Infect Dis., 5, 2019
6PMD
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BU of 6pmd by Molmil
Structure of ClpP from Staphylococcus aureus in complex with Acyldepsipeptide
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ATP-dependent Clp protease proteolytic subunit, SHV-WFP-SER-PRO-YCP-ALA-MP8 Acyldepsipeptide
Authors:Griffith, E.C, Lee, R.E.
Deposit date:2019-07-01
Release date:2019-11-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Ureadepsipeptides as ClpP Activators.
Acs Infect Dis., 5, 2019
5N2M
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BU of 5n2m by Molmil
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
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BU of 5n2l by Molmil
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
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BU of 5vz2 by Molmil
Structure of ClpP from Staphylococcus aureus in complex with Acyldepsipeptide
Descriptor: ATP-dependent Clp protease proteolytic subunit, Acyldepsipeptide
Authors:Griffith, E.C, Lee, R.E.
Deposit date:2017-05-26
Release date:2017-06-21
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Ureadepsipeptides as ClpP Activators.
Acs Infect Dis., 2019
7UE6
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BU of 7ue6 by Molmil
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:2023-10-25
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UER
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BU of 7uer by Molmil
PANK3 complex structure with compound PZ-4071
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, MAGNESIUM ION, ...
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 (1.7 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UEU
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BU of 7ueu by Molmil
PANK3 complex structure with compound PZ-4215
Descriptor: 1,2-ETHANEDIOL, AMP PHOSPHORAMIDATE, MAGNESIUM ION, ...
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 (2 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UET
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BU of 7uet by Molmil
PANK3 complex structure with compound PZ-4140
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide, ...
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 (1.9 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UEV
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BU of 7uev by Molmil
PANK3 complex structure with compound PZ-4200
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ...
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
7UEQ
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BU of 7ueq by Molmil
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:2023-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UES
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BU of 7ues by Molmil
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
7UEY
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BU of 7uey by Molmil
PANK3 complex structure with compound PZ-4128
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-2-hydroxyacetamide, ...
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 (1.7 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UEX
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BU of 7uex by Molmil
PANK3 complex structure with compound PZ-4127
Descriptor: 1,2-ETHANEDIOL, 2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate, ACETATE ION, ...
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 (1.9 Å)
Cite:Discovery of hPANK Activators with Improved Pharmacological Properties
To Be Published
7UY4
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BU of 7uy4 by Molmil
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
4D8Z
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BU of 4d8z by Molmil
Crystal structure of B. anthracis DHPS with compound 24
Descriptor: (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid, Dihydropteroate Synthase, SULFATE ION
Authors:Hammoudeh, D, Lee, R.E, White, S.W.
Deposit date:2012-01-11
Release date:2012-03-28
Last modified:2023-09-13
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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BU of 4d9p by Molmil
Crystal structure of B. anthracis DHPS with compound 17
Descriptor: (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid, Dihydropteroate Synthase, SULFATE ION
Authors:Hammoudeh, D, Lee, R.E, White, S.W.
Deposit date:2012-01-11
Release date:2012-03-28
Last modified:2023-09-13
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
4D8A
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BU of 4d8a by Molmil
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:2023-09-13
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

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