Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
9EOY
DownloadVisualize
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
DownloadVisualize
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
7OFD
DownloadVisualize
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
DownloadVisualize
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
DownloadVisualize
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
DownloadVisualize
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
7OFE
DownloadVisualize
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
7OFC
DownloadVisualize
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
DownloadVisualize
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
5BPM
DownloadVisualize
BU of 5bpm by Molmil
Crystal structure of unhydrolyzed ATP bound human Hsp70 NBD double mutant E268Q+R272K.
分子名称: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-28
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BPL
DownloadVisualize
BU of 5bpl by Molmil
Crystal structure of ADP and Pi bound human Hsp70 NBD mutant R272K.
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-28
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BN8
DownloadVisualize
BU of 5bn8 by Molmil
Crystal structure of nucleotide-free human Hsp70 NBD.
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-25
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BPN
DownloadVisualize
BU of 5bpn by Molmil
Crystal structure of nucleotide-free human Hsp70 NBD double mutant E268Q+R272K.
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-28
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BN9
DownloadVisualize
BU of 5bn9 by Molmil
Crystal structure of ADP bound human Hsp70 NBD mutant R272K.
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ...
著者Narayanan, D, Engh, R.A.
登録日2015-05-25
公開日2016-09-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.689 Å)
主引用文献Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BX7
DownloadVisualize
BU of 5bx7 by Molmil
PKA in complex with a benzothiophene fragment compound.
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-benzothiophen-3-ylmethanol, ...
著者Narayanan, D, Alam, K.A, Engh, R.A.
登録日2015-06-08
公開日2016-09-14
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献PKA based studies of ligand interactions with a methionine gatekeeper.
To Be Published
5BX6
DownloadVisualize
BU of 5bx6 by Molmil
PKA in complex with a halogenated phthalazinone fragment compound.
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-chlorophthalazin-1(2H)-one, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Narayanan, D, Alam, K.A, Engh, R.A.
登録日2015-06-08
公開日2016-09-14
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献PKA based studies of ligand interactions with a methionine gatekeeper.
To Be Published
9F2Q
DownloadVisualize
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
最終更新日2024-11-27
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., 67, 2024
9F2P
DownloadVisualize
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
最終更新日2024-11-27
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., 67, 2024
6ZEY
DownloadVisualize
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
DownloadVisualize
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
DownloadVisualize
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
DownloadVisualize
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
DownloadVisualize
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
6ZF3
DownloadVisualize
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
DownloadVisualize
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

 

12>

230744

件を2025-01-29に公開中

PDB statisticsPDBj update infoContact PDBjnumon