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6BR3
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BU of 6br3 by Molmil
Structure of RORgt in complex with a novel inverse agonist TAK-828.
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid
著者Skene, R.J, Hoffman, I.
登録日2017-11-29
公開日2018-03-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
6B30
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BU of 6b30 by Molmil
Structure of RORgt in complex with a novel inverse agonist 1
分子名称: N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide, Nuclear receptor ROR-gamma
著者Skene, R.J, Hoffman, I.
登録日2017-09-20
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Discovery of orally efficacious ROR gamma t inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds.
Bioorg. Med. Chem., 26, 2018
6BR2
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BU of 6br2 by Molmil
Structure of RORgt in complex with a novel isoquinoline inverse agonist.
分子名称: (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma
著者Skene, R.J, Hoffman, I.
登録日2017-11-29
公開日2018-03-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (3.18 Å)
主引用文献Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
6B31
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BU of 6b31 by Molmil
Structure of RORgt in complex with a novel inverse agonist 2
分子名称: (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide, Nuclear receptor ROR-gamma
著者Skene, R.J, Hoffman, I.
登録日2017-09-20
公開日2018-08-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (3.18 Å)
主引用文献Identification of novel quinazolinedione derivatives as ROR gamma t inverse agonist.
Bioorg. Med. Chem., 26, 2018
4X6Y
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BU of 4x6y by Molmil
Human soluble epoxide hydrolase in complex with a cyclopropyl urea derivative
分子名称: 4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide, Bifunctional epoxide hydrolase 2
著者Chiyo, N, Takai, K, Ishii, T.
登録日2014-12-09
公開日2015-04-08
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Three-dimensional rational approach to the discovery of potent substituted cyclopropyl urea soluble epoxide hydrolase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4X6X
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BU of 4x6x by Molmil
Human soluble epoxide hydrolase in complex with a three substituted cyclopropane derivative
分子名称: 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid, Bifunctional epoxide hydrolase 2
著者Chiyo, N, Takai, K, Ishii, T.
登録日2014-12-09
公開日2015-04-08
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Three-dimensional rational approach to the discovery of potent substituted cyclopropyl urea soluble epoxide hydrolase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
7XY8
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BU of 7xy8 by Molmil
Crystal structure of antibody Fab fragment in complex with CD147(EMMPIRIN)
分子名称: Isoform 2 of Basigin, heavy chain, light chain
著者Nakamura, K, Amano, M, Yoneda, K, Suzuki, M, Fukuchi, K.
登録日2022-06-01
公開日2022-11-23
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Novel Antibody Exerts Antitumor Effect through Downregulation of CD147 and Activation of Multiple Stress Signals.
J Oncol, 2022, 2022
8GU7
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BU of 8gu7 by Molmil
Selective targeting of the Beclin 2-Atg14L coiled coil complex by stapled peptides promotes autophagy and endolysosomal trafficking of GPCRs
分子名称: Beclin 1-associated autophagy-related key regulator, Beclin-2
著者Qiu, X, Zhao, Y.
登録日2022-09-11
公開日2023-07-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The potent BECN2-ATG14 coiled-coil interaction is selectively critical for endolysosomal degradation of GPRASP1/GASP1-associated GPCRs.
Autophagy, 19, 2023
8GT9
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BU of 8gt9 by Molmil
Selective targeting of the Beclin 2-Atg14L coiled coil complex by stapled peptides promotes autophagy and endolysosomal trafficking of GPCRs
分子名称: Beclin-2
著者Qiu, X, Zhao, Y.
登録日2022-09-07
公開日2023-07-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The potent BECN2-ATG14 coiled-coil interaction is selectively critical for endolysosomal degradation of GPRASP1/GASP1-associated GPCRs.
Autophagy, 19, 2023
5F20
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BU of 5f20 by Molmil
Structure of TYK2 with inhibitor 4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one
分子名称: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one, Non-receptor tyrosine-protein kinase TYK2
著者Skene, R.J.
登録日2015-12-01
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.91 Å)
主引用文献Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
5F1Z
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BU of 5f1z by Molmil
Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
分子名称: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one, Non-receptor tyrosine-protein kinase TYK2
著者Skene, R.J.
登録日2015-12-01
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
1GCZ
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BU of 1gcz by Molmil
MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) COMPLEXED WITH INHIBITOR.
分子名称: 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER, CITRIC ACID, MACROPHAGE MIGRATION INHIBITORY FACTOR, ...
著者Katayama, N, Kurihara, H.
登録日2000-08-24
公開日2001-02-21
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Coumarin and chromen-4-one analogues as tautomerase inhibitors of macrophage migration inhibitory factor: discovery and X-ray crystallography.
J.Med.Chem., 44, 2001
1GD0
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BU of 1gd0 by Molmil
HUMAN MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF)
分子名称: CITRIC ACID, MACROPHAGE MIGRATION INHIBITORY FACTOR, SULFATE ION
著者Kurihara, H, Katayama, N.
登録日2000-08-24
公開日2001-02-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Coumarin and chromen-4-one analogues as tautomerase inhibitors of macrophage migration inhibitory factor: discovery and X-ray crystallography.
J.Med.Chem., 44, 2001
3AM2
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BU of 3am2 by Molmil
Clostridium perfringens enterotoxin
分子名称: GLYCEROL, Heat-labile enterotoxin B chain, UNKNOWN ATOM OR ION
著者Kitadokoro, K, Nishimura, K, Kamitani, S, Kimura, J, Fukui, A, Abe, H, Horiguchi, Y.
登録日2010-08-12
公開日2011-04-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Crystal Structure of Clostridium perfringens Enterotoxin Displays Features of {beta}-Pore-forming Toxins
J.Biol.Chem., 286, 2011
3WE6
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BU of 3we6 by Molmil
Crystal structure of anti-Prostaglandin E2 Fab fragment
分子名称: ISOPROPYL ALCOHOL, mAb Fab H fragment, mAb Fab L fragment
著者Sugahara, M, Ago, H, Saino, H, Miyano, M.
登録日2013-07-01
公開日2014-07-02
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Crystal structure of anti-Prostaglandin E2 Fab fragment with Prostaglandin E2
To be Published
3WFH
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BU of 3wfh by Molmil
Crystal structure of anti-Prostaglandin E2 Fab fragment PGE2 complex
分子名称: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, mAb Fab H fragment, mAb Fab L fragment
著者Sugahara, M, Ago, H, Saino, H, Miyano, M.
登録日2013-07-19
公開日2014-07-23
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of anti-Prostaglandin E2 Fab fragment with Prostaglandin E2
To be Published
3WIF
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BU of 3wif by Molmil
Crystal structure of anti-prostaglandin E2 Fab fragment 9Cl-PGF2beta complex
分子名称: (Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid, mAb Fab H fragment, mAb Fab L fragment
著者Sugahara, M, Ago, H, Saino, H, Miyano, M.
登録日2013-09-12
公開日2014-09-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of anti-Prostaglandin E2 Fab fragment with Prostaglandin E2
To be Published
3WHX
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BU of 3whx by Molmil
Crystal structure of anti-prostaglandin E2 Fab fragment PGE1 complex
分子名称: 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid, mAb Fab H fragment, mAb Fab L fragment
著者Sugahara, M, Ago, H, Saino, H, Miyano, M.
登録日2013-09-03
公開日2014-09-10
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of anti-Prostaglandin E2 Fab fragment with Prostaglandin E2
To be Published
6JY4
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Monomeric Form of Bovine Heart Cytochrome c Oxidase in the Fully Reduced State
分子名称: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (2S,3S,4S,5S,6R)-2-(2-decoxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, ...
著者Shinzawa-Itoh, K, Muramoto, K.
登録日2019-04-26
公開日2019-09-18
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Monomeric structure of an active form of bovine cytochromecoxidase.
Proc.Natl.Acad.Sci.USA, 116, 2019
6JY3
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Monomeric Form of Bovine Heart Cytochrome c Oxidase in the Fully Oxidized State
分子名称: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (2S,3S,4S,5S,6R)-2-(2-decoxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, ...
著者Shinzawa-Itoh, K, Muramoto, K.
登録日2019-04-26
公開日2019-09-18
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Monomeric structure of an active form of bovine cytochromecoxidase.
Proc.Natl.Acad.Sci.USA, 116, 2019
3W0T
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BU of 3w0t by Molmil
Human Glyoxalase I with an N-hydroxypyridone derivative inhibitor
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lactoylglutathione lyase, N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]methanesulfonamide, ...
著者Fukami, T.A, Irie, M, Matsuura, T.
登録日2012-11-02
公開日2013-11-06
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.351 Å)
主引用文献N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate
To be Published
3W0U
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BU of 3w0u by Molmil
human Glyoxalase I with an N-hydroxypyridone inhibitor
分子名称: Lactoylglutathione lyase, N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl)-5-methanesulfonylamino-phenyl]-methanesulfonamide, ZINC ION
著者Fukami, T.A, Irie, M, Matsuura, T.
登録日2012-11-02
公開日2013-11-06
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate
to be published
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