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PDB: 247 件
9F2P
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BU of 9f2p by Molmil
Crystal structure of Keap1 kelch domain in complex with a fluorenone-based small molecule inhibitor at 1.36A resolution
分子名称: (R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2024-04-23
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Structure-Guided Conformational Restriction Leading to High-Affinity, Selective, and Cell-Active Tetrahydroisoquinoline-Based Noncovalent Keap1-Nrf2 Inhibitors.
J.Med.Chem., 2024
9F2Q
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BU of 9f2q by Molmil
Crystal structure of Keap1 kelch domain in complex with a tetrahydroisoquinoline-based small molecule inhibitor at 1.2A resolution
分子名称: (R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2024-04-23
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structure-Guided Conformational Restriction Leading to High-Affinity, Selective, and Cell-Active Tetrahydroisoquinoline-Based Noncovalent Keap1-Nrf2 Inhibitors.
J.Med.Chem., 2024
4V0C
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BU of 4v0c by Molmil
Crystal Structure of the Kv7.1 proximal C-terminal Domain in Complex with Calmodulin
分子名称: CALCIUM ION, CALMODULIN, POTASSIUM VOLTAGE-GATED CHANNEL SUBFAMILY KQT MEMBER 1, ...
著者Sachyani, D, Hirsch, J.A.
登録日2014-09-14
公開日2014-11-05
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Structural Basis of a Kv7.1 Potassium Channel Gating Module: Studies of the Intracellular C-Terminal Domain in Complex with Calmodulin.
Structure, 22, 2014
4UMO
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BU of 4umo by Molmil
Crystal Structure of the Kv7.1 proximal C-terminal Domain in Complex with Calmodulin
分子名称: CALCIUM ION, CALMODULIN, POTASSIUM ION, ...
著者Sachyani, D, Hirsch, J.A.
登録日2014-05-20
公開日2014-11-05
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural Basis of a Kv7.1 Potassium Channel Gating Module: Studies of the Intracellular C-Terminal Domain in Complex with Calmodulin
Structure, 22, 2014
9EOY
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BU of 9eoy by Molmil
Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant human CaMKII alpha hub bound to PIPA
分子名称: 2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid, ACETATE ION, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ...
著者Narayanan, D, Larsen, A.S.G, Solbak, S.M.O, Wellendorph, P, Gee, C.L, Kastrup, J.S.
登録日2024-03-15
公開日2024-09-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Ligand-induced CaMKII alpha hub Trp403 flip, hub domain stacking, and modulation of kinase activity.
Protein Sci., 33, 2024
7OF9
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BU of 7of9 by Molmil
Keap1 kelch domain bound to a small molecule fragment
分子名称: DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2021-05-04
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
7OFE
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BU of 7ofe by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2021-05-04
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
7OFD
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BU of 7ofd by Molmil
Keap1 kelch domain bound to a small molecule fragment
分子名称: 6-fluoranyl-2-methyl-quinolin-4-ol, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2021-05-04
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
7OFA
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BU of 7ofa by Molmil
Keap1 kelch domain bound to a small molecule fragment
分子名称: 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2021-05-04
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
7OFF
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BU of 7off by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2021-05-04
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
7OFB
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BU of 7ofb by Molmil
Keap1 kelch domain bound to a small molecule fragment
分子名称: DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2021-05-04
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
7OFC
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BU of 7ofc by Molmil
Keap1 kelch domain bound to a small molecule fragment
分子名称: DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2021-05-04
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
7OF8
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BU of 7of8 by Molmil
Keap1 kelch domain bound to a small molecule fragment
分子名称: (2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid, Kelch-like ECH-associated protein 1
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2021-05-04
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
4WGL
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BU of 4wgl by Molmil
Crystal structure of a GroEL D83A/R197A double mutant
分子名称: 60 kDa chaperonin
著者Yang, D, Fei, X, LaRonde, N.A, Beckett, D, Lund, P.A, Lorimer, G.H.
登録日2014-09-19
公開日2015-09-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.13 Å)
主引用文献Crystal structure of a GroEL D83A/R197A double mutant
To Be Published
3EAB
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BU of 3eab by Molmil
Crystal structure of Spastin MIT in complex with ESCRT III
分子名称: CHMP1b, Spastin
著者Yang, D, Rimanchi, N, Renvoise, B, Lippincott-Schwartz, J, Blackstone, C, Hurley, J.H.
登録日2008-08-25
公開日2008-11-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural basis for midbody targeting of spastin by the ESCRT-III protein CHMP1B.
Nat.Struct.Mol.Biol., 15, 2008
1KKH
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BU of 1kkh by Molmil
Crystal Structure of the Methanococcus jannaschii Mevalonate Kinase
分子名称: 1,4-DIETHYLENE DIOXIDE, Mevalonate Kinase
著者Yang, D, Shipman, L.W, Roessner, C.A, Scott, A.I, Sacchettini, J.C.
登録日2001-12-08
公開日2002-03-27
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of the Methanococcus jannaschii mevalonate kinase, a member of the GHMP kinase superfamily.
J.Biol.Chem., 277, 2002
6ZEY
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BU of 6zey by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.801 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZEX
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BU of 6zex by Molmil
Keap1 kelch domain bound to a small molecule fragment
分子名称: 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZF1
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BU of 6zf1 by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZF2
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BU of 6zf2 by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZF6
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BU of 6zf6 by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZF0
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BU of 6zf0 by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZF3
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BU of 6zf3 by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZEZ
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BU of 6zez by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, Kelch-like ECH-associated protein 1
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
6ZF8
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BU of 6zf8 by Molmil
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction
分子名称: 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ...
著者Narayanan, D, Bach, A, Gajhede, M.
登録日2020-06-16
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021

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件を2024-11-13に公開中

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