6DQ9
 
 | | Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] | | Descriptor: | 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2018-06-10 | | Release date: | 2018-11-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
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6DQD
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6DQ8
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2018-06-10 | | Release date: | 2018-11-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
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3IOP
 | | PDK-1 in complex with the inhibitor Compound-8i | | Descriptor: | 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
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3ION
 | | PDK1 in complex with Compound 8h | | Descriptor: | 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
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5DBF
 | | Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NADPH | | Descriptor: | Iridoid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hu, Y.M, Liu, W.D, Zheng, Y.Y, Xu, Z.X, Ko, T.P, Chen, C.C, Guo, R.T. | | Deposit date: | 2015-08-21 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of Iridoid Synthase from Cantharanthus roseus with Bound NAD(+) , NADPH, or NAD(+) /10-Oxogeranial: Reaction Mechanisms
Angew.Chem.Int.Ed.Engl., 54, 2015
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5DBG
 | | Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NAD+ | | Descriptor: | Iridoid synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Liu, W.D, Hu, Y.M, Zheng, Y.Y, Xu, Z.X, Ko, T.P, Chen, C.C, Guo, R.T. | | Deposit date: | 2015-08-21 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of Iridoid Synthase from Cantharanthus roseus with Bound NAD(+) , NADPH, or NAD(+) /10-Oxogeranial: Reaction Mechanisms
Angew.Chem.Int.Ed.Engl., 54, 2015
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4X0N
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5DBI
 | | Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NAD+ and 10-oxogeranial | | Descriptor: | (2E,6E)-2,6-dimethylocta-2,6-dienedial, Iridoid synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Hu, Y.M, Liu, W.D, Zheng, Y.Y, Xu, Z.X, Ko, T.P, Chen, C.C, Guo, R.T. | | Deposit date: | 2015-08-21 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of Iridoid Synthase from Cantharanthus roseus with Bound NAD(+) , NADPH, or NAD(+) /10-Oxogeranial: Reaction Mechanisms
Angew.Chem.Int.Ed.Engl., 54, 2015
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5XNO
 | | Structure of M-LHCII and CP24 complexes in the unstacked C2S2M2-type PSII-LHCII supercomplex from Pisum sativum | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Su, X.D, Ma, J, Wei, X.P, Cao, P, Zhu, D.J, Chang, W.R, Liu, Z.F, Zhang, X.Z, Li, M. | | Deposit date: | 2017-05-23 | | Release date: | 2017-09-20 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure and assembly mechanism of plant C2S2M2-type PSII-LHCII supercomplex
Science, 357, 2017
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8D4L
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8D4K
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant in Complex with Inhibitor GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8D4M
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant in Complex with Inhibitor GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8D4J
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant | | Descriptor: | 3C-like proteinase nsp5, GLYCEROL | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8D4N
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166Q Mutant | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8I5Z
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3DI6
 | | HIV-1 RT with pyridazinone non-nucleoside inhibitor | | Descriptor: | 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Harris, S.F, Villasenor, A, Dunten, P. | | Deposit date: | 2008-06-19 | | Release date: | 2008-08-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 18, 2008
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5XNM
 | | Structure of unstacked C2S2M2-type PSII-LHCII supercomplex from Pisum sativum | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Su, X.D, Ma, J, Wei, X.P, Cao, P, Zhu, D.J, Chang, W.R, Liu, Z.F, Zhang, X.Z, Li, M. | | Deposit date: | 2017-05-23 | | Release date: | 2017-09-20 | | Last modified: | 2019-05-01 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure and assembly mechanism of plant C2S2M2-type PSII-LHCII supercomplex
Science, 357, 2017
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5XNL
 | | Structure of stacked C2S2M2-type PSII-LHCII supercomplex from Pisum sativum | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Su, X.D, Ma, J, Wei, X.P, Cao, P, Zhu, D.J, Chang, W.R, Liu, Z.F, Zhang, X.Z, Li, M. | | Deposit date: | 2017-05-23 | | Release date: | 2017-09-20 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structure and assembly mechanism of plant C2S2M2-type PSII-LHCII supercomplex
Science, 357, 2017
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5XNN
 | | Structure of M-LHCII and CP24 complexes in the stacked C2S2M2-type PSII-LHCII supercomplex from Pisum sativum | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Su, X.D, Ma, J, Wei, X.P, Cao, P, Zhu, D.J, Chang, W.R, Liu, Z.F, Zhang, X.Z, Li, M. | | Deposit date: | 2017-05-23 | | Release date: | 2017-09-20 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure and assembly mechanism of plant C2S2M2-type PSII-LHCII supercomplex
Science, 357, 2017
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4IZY
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3LPC
 | | Crystal structure of a subtilisin-like protease | | Descriptor: | ACETATE ION, AprB2, CALCIUM ION, ... | | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | | Deposit date: | 2010-02-05 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
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7V6F
 | | Structure of Candida albicans Fructose-1,6-bisphosphate aldolase complexed with G3P | | Descriptor: | Fructose-bisphosphate aldolase, GLYCERALDEHYDE-3-PHOSPHATE, ZINC ION | | Authors: | Hongxuan, C, Huang, Y, Han, C, Chen, W, Ren, Y, Wan, J. | | Deposit date: | 2021-08-20 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis.
J.Med.Chem., 65, 2022
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3LPA
 | | Crystal structure of a subtilisin-like protease | | Descriptor: | Acidic extracellular subtilisin-like protease AprV2, CALCIUM ION | | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | | Deposit date: | 2010-02-05 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
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3LPD
 | | Crystal structure of a subtilisin-like protease | | Descriptor: | Acidic extracellular subtilisin-like protease AprV2, CALCIUM ION | | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | | Deposit date: | 2010-02-05 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
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