7CRB
 
 | | Cryo-EM structure of plant NLR RPP1 LRR-ID domain in complex with ATR1 | | Descriptor: | Avirulence protein ATR1, NAD+ hydrolase (NADase) | | Authors: | Ma, S.C, Lapin, D, Liu, L, Sun, Y, Song, W, Zhang, X.X, Logemann, E, Yu, D.L, Wang, J, Jirschitzka, J, Han, Z.F, SchulzeLefert, P, Parker, J.E, Chai, J.J. | | Deposit date: | 2020-08-13 | | Release date: | 2020-12-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.16 Å) | | Cite: | Direct pathogen-induced assembly of an NLR immune receptor complex to form a holoenzyme.
Science, 370, 2020
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7DFV
 | | Cryo-EM structure of plant NLR RPP1 tetramer core part | | Descriptor: | NAD+ hydrolase (NADase) | | Authors: | Ma, S.C, Lapin, D, Liu, L, Sun, Y, Song, W, Zhang, X.X, Logemann, E, Yu, D.L, Wang, J, Jirschitzka, J, Han, Z.F, SchulzeLefert, P, Parker, J.E, Chai, J.J. | | Deposit date: | 2020-11-10 | | Release date: | 2020-12-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | Direct pathogen-induced assembly of an NLR immune receptor complex to form a holoenzyme.
Science, 370, 2020
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6P9S
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 7 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9Q
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 2 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9P
 | | E.coli LpxA in complex with Compound 1 | | Descriptor: | 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9R
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 6 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9T
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 8 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6WAA
 | | K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and compound 34 (7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one, CHLORIDE ION, ... | | Authors: | Noeske, J, Shu, W, Bellamacina, C. | | Deposit date: | 2020-03-24 | | Release date: | 2020-07-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
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4ZVV
 | | Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140 | | Descriptor: | (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Li, Y, Chen, Z, Eigenbrot, C. | | Deposit date: | 2015-05-18 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.
Nat.Chem.Biol., 12, 2016
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4ZJI
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3B6Z
 | | Lovastatin polyketide enoyl reductase (LovC) complexed with 2'-phosphoadenosyl isomer of crotonoyl-CoA | | Descriptor: | Enoyl reductase, GLYCEROL, S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2E)-but-2-enethioate | | Authors: | Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C. | | Deposit date: | 2007-10-29 | | Release date: | 2008-09-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4ZJJ
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4ZLO
 | | Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 | | Descriptor: | 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL, Serine/threonine-protein kinase PAK 1 | | Authors: | Bellamacina, C.R, Bussiere, D.E. | | Deposit date: | 2015-05-01 | | Release date: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
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3B70
 | | Crystal structure of Aspergillus terreus trans-acting lovastatin polyketide enoyl reductase (LovC) with bound NADP | | Descriptor: | Enoyl reductase, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C. | | Deposit date: | 2007-10-29 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5HZG
 | | The crystal structure of the strigolactone-induced AtD14-D3-ASK1 complex | | Descriptor: | (2Z)-2-methylbut-2-ene-1,4-diol, F-box/LRR-repeat MAX2 homolog, SKP1-like protein 1A, ... | | Authors: | Yao, R.F, Ming, Z.H, Yan, L.M, Rao, Z.H, Lou, Z.Y, Xie, D.X. | | Deposit date: | 2016-02-02 | | Release date: | 2016-08-03 | | Last modified: | 2016-08-31 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | DWARF14 is a non-canonical hormone receptor for strigolactone
Nature, 536, 2016
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5HYW
 | | The crystal structure of the D3-ASK1 complex | | Descriptor: | F-box/LRR-repeat MAX2 homolog, SKP1-like protein 1A | | Authors: | Yao, R.F, Ming, Z.H, Yan, L.M, Rao, Z.H, Lou, Z.Y, Xie, D.X. | | Deposit date: | 2016-02-02 | | Release date: | 2016-08-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | DWARF14 is a non-canonical hormone receptor for strigolactone
Nature, 536, 2016
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5IXY
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | | Descriptor: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Chen, Z, Eigenbrot, C. | | Deposit date: | 2016-03-23 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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5IXS
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one | | Descriptor: | (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2016-03-23 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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5VAM
 | | BRAF in Complex with RAF709 | | Descriptor: | N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
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5VAL
 | | BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide | | Descriptor: | N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
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8GOU
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH003 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH003 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-25 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7LHZ
 | | K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25) | | Descriptor: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ... | | Authors: | Noeske, J, Shu, W, Bellamacina, C. | | Deposit date: | 2021-01-26 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
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6BB1
 | | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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7YVP
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH272/281 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH272 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7YVG
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH132 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH132 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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