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1IOK
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BU of 1iok by Molmil
CRYSTAL STRUCTURE OF CHAPERONIN-60 FROM PARACOCCUS DENITRIFICANS
Descriptor: CHAPERONIN 60
Authors:Fukami, T.A, Yohda, M, Taguchi, H, Yoshida, M, Miki, K.
Deposit date:2001-03-16
Release date:2001-10-03
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structure of chaperonin-60 from Paracoccus denitrificans.
J.Mol.Biol., 312, 2001
3VHD
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BU of 3vhd by Molmil
Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840
Descriptor: 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione, Heat shock protein HSP 90-alpha
Authors:Fukami, T.A, Ono, N.
Deposit date:2011-08-24
Release date:2012-07-18
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
3W0T
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BU of 3w0t by Molmil
Human Glyoxalase I with an N-hydroxypyridone derivative inhibitor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lactoylglutathione lyase, N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]methanesulfonamide, ...
Authors:Fukami, T.A, Irie, M, Matsuura, T.
Deposit date:2012-11-02
Release date:2013-11-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.351 Å)
Cite:N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate
To be Published
3VHA
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BU of 3vha by Molmil
Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine, Heat shock protein HSP 90-alpha
Authors:Fukami, T.A, Ono, N.
Deposit date:2011-08-24
Release date:2012-07-18
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
3VHC
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BU of 3vhc by Molmil
Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor
Descriptor: 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one, Heat shock protein HSP 90-alpha, MAGNESIUM ION
Authors:Fukami, T.A, Ono, N.
Deposit date:2011-08-24
Release date:2012-07-18
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
3VW9
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BU of 3vw9 by Molmil
Human Glyoxalase I with an N-hydroxypyridone inhibitor
Descriptor: 1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lactoylglutathione lyase, ...
Authors:Fukami, T.A, Irie, M, Matsuura, T.
Deposit date:2012-08-10
Release date:2012-12-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
3W0U
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BU of 3w0u by Molmil
human Glyoxalase I with an N-hydroxypyridone inhibitor
Descriptor: Lactoylglutathione lyase, N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl)-5-methanesulfonylamino-phenyl]-methanesulfonamide, ZINC ION
Authors:Fukami, T.A, Irie, M, Matsuura, T.
Deposit date:2012-11-02
Release date:2013-11-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate
to be published
3WHA
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BU of 3wha by Molmil
Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor
Descriptor: 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide, GLYCEROL, Heat shock protein HSP 90-alpha, ...
Authors:Fukami, T.A, Ono, N.
Deposit date:2013-08-23
Release date:2014-01-29
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Design and synthesis of 2-amino-6-(1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazines as novel Hsp90 inhibitors
Bioorg.Med.Chem., 22, 2014
2ZIS
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BU of 2zis by Molmil
Crystal Structure of rat protein farnesyltransferase complexed with a bezoruran inhibitor and FPP
Descriptor: 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile, ACETIC ACID, FARNESYL DIPHOSPHATE, ...
Authors:Fukami, T.A, Sogabe, S, Nagata, Y, Kondoh, O, Ishii, N.
Deposit date:2008-02-22
Release date:2009-02-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Synthesis and structure-activity relationships of novel benzofuran farnesyltransferase inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
2ZIR
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BU of 2zir by Molmil
Crystal Structure of rat protein farnesyltransferase complexed with a benzofuran inhibitor and FPP
Descriptor: 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide, FARNESYL DIPHOSPHATE, GLYCEROL, ...
Authors:Fukami, T.A, Sogabe, S, Nagata, Y, Kondoh, O, Ishii, N.
Deposit date:2008-02-22
Release date:2009-02-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthesis and structure-activity relationships of novel benzofuran farnesyltransferase inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
3A4P
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BU of 3a4p by Molmil
human c-MET kinase domain complexed with 6-benzyloxyquinoline inhibitor
Descriptor: (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide, CHLORIDE ION, Hepatocyte growth factor receptor, ...
Authors:Fukami, T.A, Kadono, S, Yamamuro, M, Matsuura, T.
Deposit date:2009-07-13
Release date:2010-02-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Discovery of 6-benzyloxyquinolines as c-Met selective kinase inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3B26
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BU of 3b26 by Molmil
Hsp90 alpha N-terminal domain in complex with an inhibitor Ro1127850
Descriptor: 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha
Authors:Fukami, T.A, Ono, N.
Deposit date:2011-07-21
Release date:2011-09-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design
Bioorg.Med.Chem.Lett., 21, 2011
3B24
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BU of 3b24 by Molmil
Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule
Descriptor: 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION
Authors:Fukami, T.A, Ono, N.
Deposit date:2011-07-21
Release date:2011-09-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design
Bioorg.Med.Chem.Lett., 21, 2011
3B27
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BU of 3b27 by Molmil
Hsp90 alpha N-terminal domain in complex with an inhibitor Ro4919127
Descriptor: 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine, Heat shock protein HSP 90-alpha
Authors:Fukami, T.A, Ono, N.
Deposit date:2011-07-21
Release date:2011-09-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design
Bioorg.Med.Chem.Lett., 21, 2011
3B25
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BU of 3b25 by Molmil
Hsp90 alpha N-terminal domain in complex with an inhibitor CH4675194
Descriptor: 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine, Heat shock protein HSP 90-alpha
Authors:Fukami, T.A, Ono, N.
Deposit date:2011-07-21
Release date:2011-09-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design
Bioorg.Med.Chem.Lett., 21, 2011
3B28
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BU of 3b28 by Molmil
Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765
Descriptor: 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine, GLYCEROL, Heat shock protein HSP 90-alpha, ...
Authors:Fukami, T.A, Ono, N.
Deposit date:2011-07-21
Release date:2011-09-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design
Bioorg.Med.Chem.Lett., 21, 2011
2DKC
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BU of 2dkc by Molmil
Crystal structure of N-acetylglucosamine-phosphate mutase, a member of the alpha-D-phosphohexomutase superfamily, in the substrate complex
Descriptor: 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, PHOSPHATE ION, Phosphoacetylglucosamine mutase, ...
Authors:Nishitani, Y, Maruyama, D, Nonaka, T, Kita, A, Fukami, T.A, Mio, T, Yamada-Okabe, H, Yamada-Okabe, T, Miki, K.
Deposit date:2006-04-07
Release date:2006-05-16
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structures of N-Acetylglucosamine-phosphate Mutase, a Member of the {alpha}-D-Phosphohexomutase Superfamily, and Its Substrate and Product Complexes.
J.Biol.Chem., 281, 2006
2DKD
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BU of 2dkd by Molmil
Crystal structure of N-acetylglucosamine-phosphate mutase, a member of the alpha-D-phosphohexomutase superfamily, in the product complex
Descriptor: 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose, PHOSPHATE ION, Phosphoacetylglucosamine mutase, ...
Authors:Nishitani, Y, Maruyama, D, Nonaka, T, Kita, A, Fukami, T.A, Mio, T, Yamada-Okabe, H, Yamada-Okabe, T, Miki, K.
Deposit date:2006-04-07
Release date:2006-05-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structures of N-Acetylglucosamine-phosphate Mutase, a Member of the {alpha}-D-Phosphohexomutase Superfamily, and Its Substrate and Product Complexes.
J.Biol.Chem., 281, 2006
2DKA
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BU of 2dka by Molmil
Crystal structure of N-acetylglucosamine-phosphate mutase, a member of the alpha-D-phosphohexomutase superfamily, in the apo-form
Descriptor: Phosphoacetylglucosamine mutase
Authors:Nishitani, Y, Maruyama, D, Nonaka, T, Kita, A, Fukami, T.A, Mio, T, Yamada-Okabe, H, Yamada-Okabe, T, Miki, K.
Deposit date:2006-04-07
Release date:2006-05-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal Structures of N-Acetylglucosamine-phosphate Mutase, a Member of the {alpha}-D-Phosphohexomutase Superfamily, and Its Substrate and Product Complexes.
J.Biol.Chem., 281, 2006
1IYL
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BU of 1iyl by Molmil
Crystal Structure of Candida albicans N-myristoyltransferase with Non-peptidic Inhibitor
Descriptor: (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE, Myristoyl-CoA:Protein N-Myristoyltransferase
Authors:Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T.
Deposit date:2002-08-29
Release date:2002-12-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
CHEM.BIOL., 9, 2002
1IYK
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BU of 1iyk by Molmil
Crystal structure of candida albicans N-myristoyltransferase with myristoyl-COA and peptidic inhibitor
Descriptor: MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE, TETRADECANOYL-COA, [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE
Authors:Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T.
Deposit date:2002-08-29
Release date:2002-12-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
CHEM.BIOL., 9, 2002
3AOX
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BU of 3aox by Molmil
X-ray crystal structure of human anaplastic lymphoma kinase in complex with CH5424802
Descriptor: 1,2-ETHANEDIOL, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, ALK tyrosine kinase receptor
Authors:Nagel, S, Moertl, M, Jestel, A, Fukami, T.A.
Deposit date:2010-10-08
Release date:2011-05-25
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:CH5424802, a selective ALK inhibitor capable of blocking the resistant gatekeeper mutant
Cancer Cell, 19, 2011
5B7V
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BU of 5b7v by Molmil
Human FGFR1 kinase in complex with CH5183284
Descriptor: Fibroblast growth factor receptor 1, SULFATE ION, [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone
Authors:Fukami, T.A, Lukacs, C.M, Janson, C.
Deposit date:2016-06-09
Release date:2016-06-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The fibroblast growth factor receptor genetic status as a potential predictor of the sensitivity to CH5183284/Debio 1347, a novel selective FGFR inhibitor
Mol.Cancer Ther., 13, 2014
7FEH
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BU of 7feh by Molmil
Crystal structure of human DDR1 in complex with CH5541127
Descriptor: Epithelial discoidin domain-containing receptor 1, N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide, NITRATE ION
Authors:Fukami, T.A, Kadono, S, Matsuura, T.
Deposit date:2021-07-20
Release date:2022-07-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Novel potent and highly selective DDR1 inhibitors from integrated lead finding
Medicinal Chemistry Research, 32, 2023
7YUZ
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BU of 7yuz by Molmil
Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784
Descriptor: AP8784, GUANOSINE-5'-DIPHOSPHATE, IODIDE ION, ...
Authors:Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T.
Deposit date:2022-08-18
Release date:2023-07-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.878 Å)
Cite:Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023

 

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