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8QKD
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BU of 8qkd by Molmil
X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 5 inner helices, sc-CC-5-24
分子名称: DI(HYDROXYETHYL)ETHER, sc-CC-5-24
著者Petrenas, R, Albanese, K.I, Woolfson, D.N.
登録日2023-09-15
公開日2024-07-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Rationally seeded computational protein design of ɑ-helical barrels.
Nat.Chem.Biol., 2024
8QAC
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BU of 8qac by Molmil
X-ray crystal structure of a de novo designed antiparallel coiled-coil 8-helix bundle with 4 heptad repeats, antiparallel 8-helix bundle-GLIA
分子名称: antiparallel 8-helix bundle-GLIA
著者Albanese, K.I, Dawson, W.M, Petrenas, R, Woolfson, D.N.
登録日2023-08-22
公開日2024-07-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Rationally seeded computational protein design of ɑ-helical barrels.
Nat.Chem.Biol., 2024
8QAI
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BU of 8qai by Molmil
X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 7 inner helices, sc-CC-7-LI
分子名称: DI(HYDROXYETHYL)ETHER, sc-CC-7-LI
著者Petrenas, R, Albanese, K.I, Woolfson, D.N.
登録日2023-08-22
公開日2024-07-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Rationally seeded computational protein design of ɑ-helical barrels.
Nat.Chem.Biol., 2024
8QAF
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BU of 8qaf by Molmil
X-ray crystal structure of a de novo designed single-chain antiparallel 8-helix coiled-coil alpha-helical barrel, sc-apCC-8
分子名称: sc-apCC-8
著者Albanese, K.I, Petrenas, R, Woolfson, D.N.
登録日2023-08-22
公開日2024-07-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Rationally seeded computational protein design of ɑ-helical barrels.
Nat.Chem.Biol., 2024
6XL4
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BU of 6xl4 by Molmil
EGFR(T790M/V948R) in complex with AZD9291 and DDC4002
分子名称: 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Heppner, D.E, Beyett, T.S, Eck, M.J.
登録日2020-06-28
公開日2021-06-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
5V9L
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BU of 5v9l by Molmil
KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Westover, K, Lu, J.
登録日2017-03-23
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.981 Å)
主引用文献Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C.
Cell Chem Biol, 24, 2017
5V9O
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BU of 5v9o by Molmil
KRAS G12C inhibitor
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Westover, K, Lu, J.
登録日2017-03-23
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C.
Cell Chem Biol, 24, 2017
6P1L
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BU of 6p1l by Molmil
Crystal structure of EGFR in complex with EAI045
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Heppner, D.E, Eck, M.J.
登録日2019-05-20
公開日2019-12-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6P1D
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BU of 6p1d by Molmil
Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor
分子名称: 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Heppner, D.E, Eck, M.J.
登録日2019-05-19
公開日2019-12-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6P8Q
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BU of 6p8q by Molmil
EGFR in complex with a dihydrodibenzodiazepinone allosteric inhibitor.
分子名称: 1,2-ETHANEDIOL, 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, ADENOSINE MONOPHOSPHATE, ...
著者Yun, C.H, Heppner, D.E, Eck, M.J.
登録日2019-06-07
公開日2019-12-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
5EBT
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BU of 5ebt by Molmil
Tankyrase 1 with Phthalazinone 2
分子名称: (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ...
著者Kazmirski, S.L, Johannes, J.
登録日2015-10-19
公開日2016-03-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
7JQ2
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BU of 7jq2 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JXQ
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BU of 7jxq by Molmil
EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献An allosteric inhibitor against the therapy-resistant mutant forms of EGFR in non-small cell lung cancer.
Nat Cancer, 3, 2022
7JXL
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BU of 7jxl by Molmil
EGFR kinase (T790M/V948R) in complex with AZ5104
分子名称: Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7JXP
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BU of 7jxp by Molmil
EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-125-02
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7JXM
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BU of 7jxm by Molmil
EGFR kinase (T790M/V948R) in complex with osimertinib and EAI045
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.192 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7K1I
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BU of 7k1i by Molmil
EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-09-07
公開日2021-09-15
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.202 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7K1H
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BU of 7k1h by Molmil
EGFR L858R/V948R in complex with osimertinib and allosteric inhibitor JBJ-09-063
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
著者Beyett, T.S, Eck, M.J.
登録日2020-09-07
公開日2021-09-15
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.602 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7JXK
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BU of 7jxk by Molmil
EGFR kinase (T790M/V948R) in complex with PF-06747775 and JBJ-04-125-02
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7JXW
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BU of 7jxw by Molmil
EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-09-063
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
著者Beyett, T.S, Eck, M.J.
登録日2020-08-28
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7JXI
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EGFR kinase (T790M/V948R) in complex with PF-06747775
分子名称: Epidermal growth factor receptor, N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7JPZ
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1
分子名称: (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ5
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BU of 7jq5 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8
分子名称: 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ3
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BU of 7jq3 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JPY
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Crystal structure of the SARS-CoV-2 main protease in its apo-form
分子名称: 3C-like proteinase
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021

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