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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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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6BB3
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6BB2
| Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2S)-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 (2.47 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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6BAG
| Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-12 | Release date: | 2018-10-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 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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6BB0
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6BAZ
| Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 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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6BAD
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6BAX
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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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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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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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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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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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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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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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4ZJI
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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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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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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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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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8GPX
| YFV_E_YD73Fab_postfusion | Descriptor: | Envelope protein, YD73Fab_H, YD73Fab_K | Authors: | Li, Y, Wu, L, Chai, Y, Qi, J, Yan, J, Gao, G.F. | Deposit date: | 2022-08-27 | Release date: | 2022-11-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | A neutralizing-protective supersite of human monoclonal antibodies for yellow fever virus. Innovation (N Y), 3, 2022
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8GPT
| YFV_E_YD6scFv_postfusion | Descriptor: | Envelope protein, YD6_VH, YD6_VL | Authors: | Li, Y, Wu, L, Qi, J, Yan, J, Gao, G.F. | Deposit date: | 2022-08-27 | Release date: | 2022-11-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | A neutralizing-protective supersite of human monoclonal antibodies for yellow fever virus. Innovation (N Y), 3, 2022
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