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8E4A
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BU of 8e4a by Molmil
Pseudomonas LpxC in complex with LPC-233
Descriptor: 4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Najeeb, J, Zhou, P.
Deposit date:2022-08-17
Release date:2023-08-23
Method:X-RAY DIFFRACTION (2.034 Å)
Cite:Preclinical safety and efficacy characterization of an LpxC inhibitor against Gram-negative pathogens.
Sci Transl Med, 15, 2023
2VES
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BU of 2ves by Molmil
Crystal Structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor
Descriptor: (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide, SULFATE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Mochalkin, I, Knafels, J.D.
Deposit date:2007-10-26
Release date:2008-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor.
Protein Sci., 17, 2008
2O3Z
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BU of 2o3z by Molmil
X-ray crystal structure of LpxC complexed with 3-heptyloxybenzoate
Descriptor: 3-(heptyloxy)benzoic acid, CHLORIDE ION, SULFATE ION, ...
Authors:Gennadios, H.A, Whittington, D.A, Christianson, D.W.
Deposit date:2006-12-02
Release date:2007-02-27
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Amphipathic benzoic acid derivatives: synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC.
Bioorg.Med.Chem., 15, 2007
1P42
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BU of 1p42 by Molmil
Crystal structure of Aquifex aeolicus LpxC Deacetylase (Zinc-Inhibited Form)
Descriptor: MYRISTIC ACID, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION
Authors:Whittington, D.A, Rusche, K.M, Shin, H, Fierke, C.A, Christianson, D.W.
Deposit date:2003-04-21
Release date:2003-06-10
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of LpxC, a Zinc-Dependent Deacetylase Essential for Endotoxin Biosynthesis
Proc.Natl.Acad.Sci.USA, 100, 2003
5N8C
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BU of 5n8c by Molmil
Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor
Descriptor: (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J.
Deposit date:2017-02-23
Release date:2017-03-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
4LCH
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BU of 4lch by Molmil
Crystal structure of the Pseudomonas aeruginosa LPXC/LPC-051 complex
Descriptor: (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide, NITRATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ...
Authors:Lee, C.-J, Zhou, P.
Deposit date:2013-06-21
Release date:2013-08-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.596 Å)
Cite:Synthesis, Structure, and Antibiotic Activity of Aryl-Substituted LpxC Inhibitors.
J.Med.Chem., 56, 2013
4LCF
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BU of 4lcf by Molmil
Crystal structure of the Pseudomonas aeruginosa LPXC/LPC-014 complex
Descriptor: NITRATE ION, Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ...
Authors:Lee, C.-J, Zhou, P.
Deposit date:2013-06-21
Release date:2013-08-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Synthesis, Structure, and Antibiotic Activity of Aryl-Substituted LpxC Inhibitors.
J.Med.Chem., 56, 2013
3U1Y
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BU of 3u1y by Molmil
Potent Inhibitors of LpxC for the Treatment of Gram-Negative Infections
Descriptor: (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION
Authors:Brown, M, Abramite, J, Liu, S.
Deposit date:2011-09-30
Release date:2012-01-04
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent inhibitors of LpxC for the treatment of Gram-negative infections.
J.Med.Chem., 55, 2012
4J3D
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BU of 4j3d by Molmil
Pseudomonas aeruginosa LpxC in complex with a hydroxamate inhibitor
Descriptor: N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION
Authors:Lahiri, S.
Deposit date:2013-02-05
Release date:2013-04-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Exploring the UDP pocket of LpxC through amino acid analogs.
Bioorg.Med.Chem.Lett., 23, 2013
7K99
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BU of 7k99 by Molmil
Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor 19
Descriptor: (hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol, GLYCEROL, SULFATE ION, ...
Authors:Sacco, M, Chen, Y.
Deposit date:2020-09-28
Release date:2020-11-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay.
Bioorg.Med.Chem., 28, 2020
4U3B
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BU of 4u3b by Molmil
LpxC from A.Aaeolicus in complex with the MMP inhibitor 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]tetrahydropyran-4-carbohydroxamic acid - compound 2
Descriptor: 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide, CHLORIDE ION, IMIDAZOLE, ...
Authors:Olivier, N.B.
Deposit date:2014-07-19
Release date:2014-10-01
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.
Acs Med.Chem.Lett., 5, 2014
4U3D
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BU of 4u3d by Molmil
LpxC from A.Aaeolicus in complex with 4-[[4-[2-[4-(morpholinomethyl)phenyl]ethynyl]phenoxy]methyl]tetrahydropyran-4-carbohydroxamic acid (compound 9)
Descriptor: CHLORIDE ION, IMIDAZOLE, N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide, ...
Authors:Olivier, N.B.
Deposit date:2014-07-19
Release date:2014-10-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.
Acs Med.Chem.Lett., 5, 2014
7K9A
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BU of 7k9a by Molmil
Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide, ...
Authors:Sacco, M, Chen, Y.
Deposit date:2020-09-29
Release date:2020-11-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay.
Bioorg.Med.Chem., 28, 2020
6MAE
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BU of 6mae by Molmil
CHAIN A. UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase PA-LPXC Complexed with (R)-3-((S)-3-(4-(cyclopropylethynyl)phenyl)-2-oxooxazolidin-5-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)propenamide
Descriptor: (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Shu, W.
Deposit date:2018-08-27
Release date:2019-01-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline.
J. Med. Chem., 61, 2018
4LCG
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BU of 4lcg by Molmil
Crystal structure of the Pseudomonas aeruginosa LPXC/LPC-050 complex
Descriptor: (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide, NITRATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ...
Authors:Lee, C.-J, Zhou, P.
Deposit date:2013-06-21
Release date:2013-08-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.568 Å)
Cite:Synthesis, Structure, and Antibiotic Activity of Aryl-Substituted LpxC Inhibitors.
J.Med.Chem., 56, 2013
3UHM
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BU of 3uhm by Molmil
UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase in complex with inhibitor
Descriptor: (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide, 1,2-ETHANEDIOL, GUANIDINE, ...
Authors:Montgomery, J, Liu, S.
Deposit date:2011-11-03
Release date:2012-02-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Pyridone methylsulfone hydroxamate LpxC inhibitors for the treatment of serious gram-negative infections.
J.Med.Chem., 55, 2012
6MO5
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BU of 6mo5 by Molmil
Co-Crystal structure of P. aeruginosa LpxC-50228 complex
Descriptor: MAGNESIUM ION, N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase
Authors:Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R.
Deposit date:2018-10-04
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.851 Å)
Cite:Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
6MOO
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BU of 6moo by Molmil
Co-Crystal structure of P. aeruginosa LpxC-achn975 complex
Descriptor: N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R.
Deposit date:2018-10-04
Release date:2019-07-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
6MO4
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BU of 6mo4 by Molmil
Co-Crystal structure of P. aeruginosa LpxC-50067 complex
Descriptor: MAGNESIUM ION, N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase
Authors:Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R.
Deposit date:2018-10-04
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.844 Å)
Cite:Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
6MOD
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BU of 6mod by Molmil
Co-Crystal structure of P. aeruginosa LpxC-50432 complex
Descriptor: GLYCEROL, MAGNESIUM ION, N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, ...
Authors:Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R.
Deposit date:2018-10-04
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
4OZE
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BU of 4oze by Molmil
A.aolicus LpxC in complex with native product
Descriptor: CHLORIDE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION, ...
Authors:Olivier, N.B.
Deposit date:2014-02-15
Release date:2014-08-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Mechanistic insight from the crystal structure of A.aolicus LpxC in the presence of product
To Be Published
4OKG
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BU of 4okg by Molmil
LpxC from P.aeruginosa with the inhibitor 6-(benzimidazol-1-yl)-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridyl]ethynyl]phenyl]pyridine-3-carbohydroxamic acid
Descriptor: 6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION
Authors:Olivier, N.B, Lahiri, S.D, Prince, D.B.
Deposit date:2014-01-22
Release date:2014-09-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Overexpression of Pseudomonas aeruginosa LpxC in the Presence of an Inhibitor in an acrB Deletion Escherichia coli strain for Structural Studies
Protein Express.Purif., 2014
4MQY
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BU of 4mqy by Molmil
Crystal Structure of the Escherichia coli LpxC/LPC-138 complex
Descriptor: 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide, 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide, DIMETHYL SULFOXIDE, ...
Authors:Lee, C.-J, Najeeb, J, Zhou, P.
Deposit date:2013-09-17
Release date:2013-10-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.005 Å)
Cite:Structural Basis of the Promiscuous Inhibitor Susceptibility of Escherichia coli LpxC.
Acs Chem.Biol., 9, 2014
1YHC
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BU of 1yhc by Molmil
Crystal structure of Aquifex aeolicus LpxC deacetylase complexed with cacodylate
Descriptor: CACODYLATE ION, CHLORIDE ION, GLYCEROL, ...
Authors:Hernick, M, Gennadios, H.A, Whittington, D.A, Rusche, K.M, Christianson, D.W, Fierke, C.A.
Deposit date:2005-01-07
Release date:2005-02-15
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:UDP-3-O-((R)-3-hydroxymyristoyl)-N-acetylglucosamine Deacetylase Functions through a General Acid-Base Catalyst Pair Mechanism
J.Biol.Chem., 280, 2005
1XXE
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BU of 1xxe by Molmil
RDC refined solution structure of the AaLpxC/TU-514 complex
Descriptor: 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION
Authors:Coggins, B.E, McClerren, A.L, Jiang, L, Li, X, Rudolph, J, Hindsgaul, O, Raetz, C.R.H, Zhou, P.
Deposit date:2004-11-04
Release date:2004-11-23
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Refined Solution Structure of the LpxC-TU-514 Complex and pK(a) Analysis of an Active Site Histidine: Insights into the Mechanism and Inhibitor Design
Biochemistry, 44, 2005

 

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