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PDB: 24 件
6W7F
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BU of 6w7f by Molmil
Structure of EED bound to inhibitor 5285
分子名称: 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, GLYCEROL, Polycomb protein EED
著者Petrunak, E.M, Stuckey, J.A.
登録日2020-03-19
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
J.Med.Chem., 63, 2020
6W7G
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Structure of EED bound to inhibitor 1056
分子名称: 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, FORMIC ACID, Polycomb protein EED, ...
著者Petrunak, E.M, Stuckey, J.A.
登録日2020-03-19
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
J.Med.Chem., 63, 2020
8GBN
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BU of 8gbn by Molmil
Structure of Apo Human SIRT5 P114T Mutant
分子名称: 1,2-ETHANEDIOL, NAD-dependent protein deacylase sirtuin-5, mitochondrial, ...
著者Petrunak, E.M, Stuckey, J.A.
登録日2023-02-26
公開日2024-06-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Human SIRT5 variants with reduced stability and activity do not cause neuropathology in mice.
Iscience, 27, 2024
8GBL
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BU of 8gbl by Molmil
Structure of Apo Human SIRT5
分子名称: NAD-dependent protein deacylase sirtuin-5, mitochondrial, ZINC ION
著者Petrunak, E.M, Stuckey, J.A.
登録日2023-02-26
公開日2024-06-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Human SIRT5 variants with reduced stability and activity do not cause neuropathology in mice.
Iscience, 27, 2024
6CJG
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BU of 6cjg by Molmil
Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46
分子名称: 2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ...
著者Petrunak, E.M, Stuckey, J.A.
登録日2018-02-26
公開日2018-05-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.851 Å)
主引用文献Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
J. Med. Chem., 61, 2018
6CJF
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Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43
分子名称: 2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ...
著者Petrunak, E.M, Stuckey, J.A.
登録日2018-02-26
公開日2018-05-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
J. Med. Chem., 61, 2018
6MHB
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Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
著者Petrunak, E.M, Stuckey, J.A.
登録日2018-09-17
公開日2019-02-20
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
J. Med. Chem., 62, 2019
6MHD
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Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETONE, Glutathione S-transferase omega-1, ...
著者Petrunak, E.M, Stuckey, J.A.
登録日2018-09-17
公開日2019-02-20
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
J. Med. Chem., 62, 2019
6MHC
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BU of 6mhc by Molmil
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Petrunak, E.M, Stuckey, J.A.
登録日2018-09-17
公開日2019-02-20
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
J. Med. Chem., 62, 2019
6U9K
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MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153)
分子名称: 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ...
著者Petrunak, E.M, Stuckey, J.A.
登録日2019-09-09
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
6U9N
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BU of 6u9n by Molmil
MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139)
分子名称: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION
著者Petrunak, E.M, Stuckey, J.A.
登録日2019-09-09
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
6U9R
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MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140)
分子名称: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION
著者Petrunak, E.M, Stuckey, J.A.
登録日2019-09-09
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
6U9M
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BU of 6u9m by Molmil
MLL1 SET N3861I/Q3867L bound to inhibitor 16 (TC-5109)
分子名称: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ...
著者Petrunak, E.M, Stuckey, J.A.
登録日2019-09-09
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
6WR1
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BU of 6wr1 by Molmil
Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone
分子名称: Abiraterone, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
著者Petrunak, E.M, Bart, A.G, Scott, E.E.
登録日2020-04-29
公開日2021-05-05
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
6WR0
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Human steroidogenic cytochrome P450 17A1 with 3-keto-delta4-abiraterone analog
分子名称: (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Petrunak, E.M, Bart, A.G, Scott, E.E.
登録日2020-04-29
公開日2021-05-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
6WW0
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Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog
分子名称: (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Petrunak, E.M, Bart, A.G, Scott, E.E.
登録日2020-05-07
公開日2021-05-26
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
5TX6
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BU of 5tx6 by Molmil
Structure of TGF-beta2 derivative with deletion of residues 52-71 and 10 single amino acid mutations (mmTGF-beta2-7M)
分子名称: CALCIUM ION, Transforming growth factor beta-2
著者Petrunak, E.M, Hinck, A.P.
登録日2016-11-15
公開日2017-03-01
最終更新日2019-12-04
実験手法X-RAY DIFFRACTION (2.746 Å)
主引用文献An engineered transforming growth factor beta (TGF-beta ) monomer that functions as a dominant negative to block TGF-beta signaling.
J. Biol. Chem., 292, 2017
5UYS
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BU of 5uys by Molmil
Human steroidogenic cytochrome P450 17A1 with 3alphaOH-5alpha-abiraterone analog
分子名称: (3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
著者Scott, E.E, Petrunak, E.M.
登録日2017-02-24
公開日2018-02-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.392 Å)
主引用文献Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
4NKX
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Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate progesterone
分子名称: PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
著者Scott, E.E, Petrunak, E.M.
登録日2013-11-13
公開日2014-10-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.794 Å)
主引用文献Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates.
J.Biol.Chem., 289, 2014
4NKY
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Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate 17alpha-hydroxyprogesterone
分子名称: (9beta)-17-hydroxypregn-4-ene-3,20-dione, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
著者Scott, E.E, Petrunak, E.M.
登録日2013-11-13
公開日2014-10-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates.
J.Biol.Chem., 289, 2014
4NKZ
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Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate 17alpha-hydroxypregnenolone
分子名称: (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
著者Scott, E.E, Petrunak, E.M.
登録日2013-11-13
公開日2014-10-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.003 Å)
主引用文献Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates.
J.Biol.Chem., 289, 2014
5IRV
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Human cytochrome P450 17A1 bound to inhibitor VT-464
分子名称: PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase, VT-464
著者Scott, E.E, Petrunak, E.M.
登録日2016-03-14
公開日2017-03-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.098 Å)
主引用文献Structural and Functional Evaluation of Clinically Relevant Inhibitors of Steroidogenic Cytochrome P450 17A1.
Drug Metab. Dispos., 45, 2017
5IRQ
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BU of 5irq by Molmil
Human cytochrome P450 17A1 bound to inhibitors (R)- and (S)- orteronel
分子名称: (R)-orteronel, (S)-orteronel, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Scott, E.E, Petrunak, E.M.
登録日2016-03-14
公開日2017-03-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.202 Å)
主引用文献Structural and Functional Evaluation of Clinically Relevant Inhibitors of Steroidogenic Cytochrome P450 17A1.
Drug Metab. Dispos., 45, 2017
4NKV
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Human steroidogenic cytochrome P450 17A1 mutant A105L with inhibitor abiraterone
分子名称: Abiraterone, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
著者Scott, E.E, Petrunak, E.M.
登録日2013-11-13
公開日2014-10-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.646 Å)
主引用文献Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates.
J.Biol.Chem., 289, 2014

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