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1JAS
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BU of 1jas by Molmil
HsUbc2b
Descriptor: UBIQUITIN-CONJUGATING ENZYME E2-17 KDA
Authors:Miura, T, Klaus, W, Ross, A, Guentert, P, Senn, H.
Deposit date:2001-05-31
Release date:2003-09-09
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:The NMR structure of the class I human ubiquitin-conjugating enzyme 2b
J.Biomol.NMR, 22, 2002
7Z4S
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BU of 7z4s by Molmil
Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids.
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ...
Authors:Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A.
Deposit date:2022-03-04
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease.
Nat.Chem., 15, 2023
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
7C3N
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BU of 7c3n by Molmil
Crystal structure of JAK3 in complex with Delgocitinib
Descriptor: 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile, Tyrosine-protein kinase JAK3
Authors:Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T.
Deposit date:2020-05-13
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders.
J.Med.Chem., 63, 2020
5B71
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BU of 5b71 by Molmil
Crystal structure of complement C5 in complex with SKY59
Descriptor: Complement C5 beta chain, SKY59 Fab heavy chain, SKY59 Fab light chain
Authors:Irie, M, Shimizu, Y, Sampei, Z, Fukuzawa, T.
Deposit date:2016-06-03
Release date:2017-05-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Long lasting neutralization of C5 by SKY59, a novel recycling antibody, is a potential therapy for complement-mediated diseases.
Sci Rep, 7, 2017
5GJD
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BU of 5gjd by Molmil
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 2
Descriptor: 1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea, TAK1 kinase - TAB1 chimera fusion protein
Authors:Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K.
Deposit date:2016-06-29
Release date:2016-11-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Development of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD)
Chem.Pharm.Bull., 64, 2016
5JGB
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BU of 5jgb by Molmil
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 10
Descriptor: N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein
Authors:Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K.
Deposit date:2016-04-20
Release date:2016-07-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Bioorg.Med.Chem., 24, 2016
5JGD
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BU of 5jgd by Molmil
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12
Descriptor: N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein
Authors:Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K.
Deposit date:2016-04-20
Release date:2016-07-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.101 Å)
Cite:Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Bioorg.Med.Chem., 24, 2016
5JGA
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BU of 5jga by Molmil
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 11c
Descriptor: N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide, TAK1 kinase - TAB1 chimera fusion protein
Authors:Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K.
Deposit date:2016-04-19
Release date:2016-07-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Bioorg.Med.Chem., 24, 2016
5GJF
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BU of 5gjf by Molmil
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 3
Descriptor: N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide, TAK1 kinase - TAB1 chimera fusion protein
Authors:Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K.
Deposit date:2016-06-29
Release date:2016-11-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Development of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD)
Chem.Pharm.Bull., 64, 2016
5GJG
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BU of 5gjg by Molmil
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 4
Descriptor: N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide, TAK1 kinase - TAB1 chimera fusion protein
Authors:Irie, M, Nakamura, M, Fukami, T.A, Matsuura, T, Morishima, K.
Deposit date:2016-06-29
Release date:2016-11-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Development of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD)
Chem.Pharm.Bull., 64, 2016
3ORN
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BU of 3orn by Molmil
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP
Descriptor: 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Lukacs, C.M, Janson, C, Schuck, V, Belunis, C.
Deposit date:2010-09-07
Release date:2011-03-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Bioorg.Med.Chem.Lett., 21, 2011
3OS3
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BU of 3os3 by Molmil
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4858061 and MgATP
Descriptor: 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ...
Authors:Lukacs, C.M, Janson, C, Schuck, V, Belunis, C.
Deposit date:2010-09-08
Release date:2011-07-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Bioorg.Med.Chem.Lett., 21, 2011
3QS1
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BU of 3qs1 by Molmil
Crystal structure of KNI-10006 complex of Plasmepsin I (PMI) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Plasmepsin-1
Authors:Bhaumik, P, Gustchina, A, Wlodawer, A.
Deposit date:2011-02-19
Release date:2011-05-11
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structures of the free and inhibited forms of plasmepsin I (PMI) from Plasmodium falciparum.
J.Struct.Biol., 175, 2011
3QRV
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BU of 3qrv by Molmil
Crystal structure of plasmepsin I (PMI) from Plasmodium falciparum
Descriptor: Plasmepsin-1
Authors:Bhaumik, P, Gustchina, A, Wlodawer, A.
Deposit date:2011-02-18
Release date:2011-05-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structures of the free and inhibited forms of plasmepsin I (PMI) from Plasmodium falciparum.
J.Struct.Biol., 175, 2011
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
Last modified:2024-03-20
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
Last modified:2024-03-20
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:2024-03-20
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

 

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