7Y4M
 
 | | Crystal structure of Ricin A chain bound with N2-(2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)glycyl-L-phenylalanyl-N6-((benzyloxy)carbonyl)-L-lysine | | Descriptor: | (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid, Ricin A chain, SULFATE ION | | Authors: | Katakura, S, Goto, M, Ohba, T, Kawata, R, Nagatsu, K, Higashi, S, Matsumoto, K, Kurisu, K, Ohtsuka, K, Saito, R. | | Deposit date: | 2022-06-15 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Pterin-based small molecule inhibitor capable of binding to the secondary pocket in the active site of ricin-toxin A chain.
Plos One, 17, 2022
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7Y4K
 | | Crystal structure of Ricin A chain bound with N2-(2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)glycyl-L-phenylalanyl-N6-((benzyloxy)carbonyl)-L-ornitine | | Descriptor: | (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid, Ricin A chain, SULFATE ION | | Authors: | Katakura, S, Goto, M, Ohba, T, Kawata, R, Nagatsu, K, Higashi, S, Matsumoto, K, Kurisu, K, Ohtsuka, K, Saito, R. | | Deposit date: | 2022-06-15 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Pterin-based small molecule inhibitor capable of binding to the secondary pocket in the active site of ricin-toxin A chain.
Plos One, 17, 2022
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5X1V
 | | PKM2 in complex with compound 2 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide, Pyruvate kinase PKM | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2017-01-27 | | Release date: | 2017-05-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and structure-guided fragment-linking of 4-(2,3-dichlorobenzoyl)-1-methyl-pyrrole-2-carboxamide as a pyruvate kinase M2 activator
Bioorg. Med. Chem., 25, 2017
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5X1W
 | | PKM2 in complex with compound 5 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[2,3-bis(chloranyl)phenyl]carbonyl-N-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide, Pyruvate kinase PKM | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2017-01-27 | | Release date: | 2017-05-31 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery and structure-guided fragment-linking of 4-(2,3-dichlorobenzoyl)-1-methyl-pyrrole-2-carboxamide as a pyruvate kinase M2 activator
Bioorg. Med. Chem., 25, 2017
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4QBJ
 | | Crystal structure of N-myristoyl transferase from Aspergillus fumigatus complexed with a synthetic inhibitor | | Descriptor: | 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine, Glycylpeptide N-tetradecanoyltransferase, S-(2-OXO)PENTADECYLCOA, ... | | Authors: | Suzuki, M, Shimada, T. | | Deposit date: | 2014-05-08 | | Release date: | 2015-04-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of N-myristoyltransferase from Aspergillus fumigatus
Acta Crystallogr.,Sect.D, 71, 2015
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1FAX
 | | COAGULATION FACTOR XA INHIBITOR COMPLEX | | Descriptor: | (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid, CALCIUM ION, FACTOR XA | | Authors: | Brandstetter, H, Engh, R.A. | | Deposit date: | 1996-08-23 | | Release date: | 1997-10-29 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | X-ray structure of active site-inhibited clotting factor Xa. Implications for drug design and substrate recognition.
J.Biol.Chem., 271, 1996
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3VZV
 | | Crystal structure of human mdm2 with a dihydroimidazothiazole inhibitor | | Descriptor: | 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Shimizu, H, Katakura, S, Miyazaki, M, Naito, H, Sugimoto, Y, Kawato, H, Okayama, T, Soga, T. | | Deposit date: | 2012-10-16 | | Release date: | 2013-02-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Lead optimization of novel p53-MDM2 interaction inhibitors possessing dihydroimidazothiazole scaffold
Bioorg.Med.Chem.Lett., 23, 2013
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3W69
 | | Crystal structure of human mdm2 with a dihydroimidazothiazole inhibitor | | Descriptor: | (5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin-1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Shimizu, H, Katakura, S, Miyazaki, M, Naito, H, Sugimoto, Y, Kawato, H, Okayama, T, Soga, T. | | Deposit date: | 2013-02-12 | | Release date: | 2013-06-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and evaluation of novel orally active p53-MDM2 interaction inhibitors
Bioorg.Med.Chem., 21, 2013
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3ASX
 | | Human Squalene synthase in complex with 1-{4-[{4-chloro-2-[(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid | | Descriptor: | (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid, PHOSPHATE ION, Squalene synthase | | Authors: | Shimizu, H, Suzuki, M, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | | Deposit date: | 2010-12-22 | | Release date: | 2011-12-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors
Bioorg.Med.Chem., 19, 2011
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3Q2Z
 | | Human Squalene synthase in complex with N-[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-neopentyl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepine-3-acetyl]-L-aspartic acid | | Descriptor: | N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid, PHOSPHATE ION, Squalene synthase | | Authors: | Suzuki, M, Shimizu, H, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | | Deposit date: | 2010-12-21 | | Release date: | 2011-12-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors
Bioorg.Med.Chem., 19, 2011
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3Q30
 | | Human Squalene synthase in complex with (2R,3R)-2-Carboxymethoxy-3-[5-(2-naphthalenyl)pentyl]aminocarbonyl-3-[5-(2-naphthalenyl)pentyloxy]propionic acid | | Descriptor: | (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Suzuki, M, Shimizu, H, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | | Deposit date: | 2010-12-21 | | Release date: | 2011-12-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors
Bioorg.Med.Chem., 19, 2011
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