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7DZJ
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BU of 7dzj by Molmil
Fabp protein before hv
分子名称: Fatty acid-binding protein, liver, PALMITIC ACID
著者Li, H, Yu, L.-J, Liu, X, Shen, J.-R, Wang, J.
登録日2021-01-25
公開日2022-07-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Excited-state intermediates in a designer protein encoding a phototrigger caught by an X-ray free-electron laser.
Nat.Chem., 14, 2022
7DZK
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BU of 7dzk by Molmil
Fabp protein after hv
分子名称: Fatty acid-binding protein, liver, PALMITIC ACID
著者Li, H, Yu, L.-J, Liu, X, Shen, J.-R, Wang, J.
登録日2021-01-25
公開日2022-07-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Excited-state intermediates in a designer protein encoding a phototrigger caught by an X-ray free-electron laser.
Nat.Chem., 14, 2022
7DZL
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BU of 7dzl by Molmil
A69C-M71L mutant of Fabp protein
分子名称: Fatty acid-binding protein, liver, PALMITIC ACID
著者Li, H, Yu, L.-J, Liu, X, Shen, J.-R, Wang, J.
登録日2021-01-25
公開日2022-07-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Excited-state intermediates in a designer protein encoding a phototrigger caught by an X-ray free-electron laser.
Nat.Chem., 14, 2022
7RWH
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BU of 7rwh by Molmil
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-41998
分子名称: 1,2-ETHANEDIOL, 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol, CHLORIDE ION, ...
著者Jin, L, Padyana, A.K.
登録日2021-08-19
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
7RWG
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BU of 7rwg by Molmil
"Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192
分子名称: (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Jin, L, Padyana, A.K.
登録日2021-08-19
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
7RW5
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BU of 7rw5 by Molmil
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 1
分子名称: (3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
著者Jin, L, Padyana, A.K.
登録日2021-08-19
公開日2022-03-23
最終更新日2024-12-25
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
7RW7
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BU of 7rw7 by Molmil
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9
分子名称: (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Jin, L, Padyana, A.K.
登録日2021-08-19
公開日2022-03-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
5E06
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BU of 5e06 by Molmil
Structure of Sin Nombre virus nucleoprotein in long-axis crystal form
分子名称: Nucleocapsid protein
著者Guo, Y, Wang, W.M, Lou, Z.Y.
登録日2015-09-28
公開日2015-12-02
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (3.001 Å)
主引用文献Crystal Structure of the Core Region of Hantavirus Nucleocapsid Protein Reveals the Mechanism for Ribonucleoprotein Complex Formation
J.Virol., 90, 2015
5E05
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BU of 5e05 by Molmil
Structure of Sin Nombre virus nucleoprotein in shot-axis crystal form
分子名称: Nucleocapsid protein, PHOSPHATE ION
著者Guo, Y, Wang, W.M, Lou, Z.Y.
登録日2015-09-28
公開日2015-12-02
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structure of the Core Region of Hantavirus Nucleocapsid Protein Reveals the Mechanism for Ribonucleoprotein Complex Formation
J.Virol., 90, 2015
2QXV
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BU of 2qxv by Molmil
Structural basis of EZH2 recognition by EED
分子名称: Embryonic ectoderm development, Enhancer of zeste homolog 2
著者Han, Z.
登録日2007-08-13
公開日2007-08-28
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Structural basis of EZH2 recognition by EED
Structure, 15, 2007
2OJ9
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BU of 2oj9 by Molmil
Structure of IGF-1R kinase domain complexed with a benzimidazole inhibitor
分子名称: 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE, Insulin-like growth factor 1 receptor precursor (EC 2.7.10.1) (Insulin-like growth factor I receptor) (IGF-I receptor) (CD221 antigen)
著者Sack, J.S, Jacobson, B.L.
登録日2007-01-12
公開日2007-05-01
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery and initial SAR of 3-(1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-ones as inhibitors of insulin-like growth factor 1-receptor (IGF-1R).
Bioorg.Med.Chem.Lett., 17, 2007
7SUG
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BU of 7sug by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09
分子名称: 1,2-ETHANEDIOL, 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile, Serine/threonine-protein kinase Chk1
著者Palte, R.L.
登録日2021-11-17
公開日2022-01-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SEO
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BU of 7seo by Molmil
Crystal Structure of Caspase-3 with Peptide Inhibitor Ac-VDV(DAB)D-CHO
分子名称: ACE-VAL-ASP-VAL-DAB-ASP, Caspase-3 subunit p12, Caspase-3 subunit p17
著者Fuller, J.L, Finzel, B.C.
登録日2021-09-30
公開日2022-01-05
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
7SUF
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BU of 7suf by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06
分子名称: 1,2-ETHANEDIOL, 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine, Serine/threonine-protein kinase Chk1
著者Palte, R.L.
登録日2021-11-17
公開日2022-01-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SUJ
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BU of 7suj by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24
分子名称: (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol, Serine/threonine-protein kinase Chk1
著者Palte, R.L.
登録日2021-11-17
公開日2022-01-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.299 Å)
主引用文献Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SUH
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BU of 7suh by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15
分子名称: 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol, Serine/threonine-protein kinase Chk1
著者Palte, R.L.
登録日2021-11-17
公開日2022-01-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SUI
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BU of 7sui by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22
分子名称: (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol, Serine/threonine-protein kinase Chk1
著者Palte, R.L.
登録日2021-11-17
公開日2022-01-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.119 Å)
主引用文献Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
5E04
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BU of 5e04 by Molmil
Crystal structure of Andes virus nucleoprotein
分子名称: Nucleoprotein
著者Guo, Y, Wang, W.M, Lou, Z.Y.
登録日2015-09-28
公開日2015-12-02
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Crystal Structure of the Core Region of Hantavirus Nucleocapsid Protein Reveals the Mechanism for Ribonucleoprotein Complex Formation
J.Virol., 90, 2015
9CTE
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BU of 9cte by Molmil
De novo design of protein catalysts for new-to-nature reactions
分子名称: 5,15-Diphenylporphyrin containing FE, CHLORIDE ION, De novo protein
著者Hou, K, DeGrado, W.F.
登録日2024-07-25
公開日2025-05-07
最終更新日2025-05-21
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献De novo design of porphyrin-containing proteins as efficient and stereoselective catalysts.
Science, 388, 2025
7U6R
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BU of 7u6r by Molmil
Cryo-EM structure of PDF-2180 Spike glycoprotein
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PDF-2180 Spike glycoprotein
著者Tortorici, M.A, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2022-03-05
公開日2022-11-30
最終更新日2024-10-09
実験手法ELECTRON MICROSCOPY (2.5 Å)
主引用文献Close relatives of MERS-CoV in bats use ACE2 as their functional receptors.
Nature, 612, 2022
7C01
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BU of 7c01 by Molmil
Molecular basis for a potent human neutralizing antibody targeting SARS-CoV-2 RBD
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CB6 heavy chain, CB6 light chain, ...
著者Shi, R, Qi, J, Wang, Q, Gao, F.G, Yan, J.
登録日2020-04-29
公開日2020-05-27
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献A human neutralizing antibody targets the receptor-binding site of SARS-CoV-2.
Nature, 584, 2020
9CE4
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BU of 9ce4 by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 indazole inhibitor compound 6
分子名称: (1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium, 1,2-ETHANEDIOL, Serine/threonine-protein kinase Chk1
著者Palte, R.L, Zebisch, M, Henry, C, Barker, J.J.
登録日2024-06-26
公開日2024-09-18
最終更新日2024-10-02
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Discovery and Optimization of N-Heteroaryl Indazole LRRK2 Inhibitors.
J.Med.Chem., 67, 2024
7WPO
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BU of 7wpo by Molmil
Structure of NeoCOV RBD binding to Bat37 ACE2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Cao, L, Wang, X, Tortorici, M.A, Veesler, D.
登録日2022-01-24
公開日2022-11-30
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Close relatives of MERS-CoV in bats use ACE2 as their functional receptors.
Nature, 612, 2022
7WPZ
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BU of 7wpz by Molmil
Structure of PDF-2180-COV RBD binding to Bat37 ACE2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ...
著者Cao, L, Wang, X, Tortorici, M.A, Veesler, D.
登録日2022-01-24
公開日2022-11-30
最終更新日2025-06-25
実験手法ELECTRON MICROSCOPY (3.8 Å)
主引用文献Close relatives of MERS-CoV in bats use ACE2 as their functional receptors.
Nature, 612, 2022
6KTW
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structure of EanB with hercynine
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
著者Wu, L, Liu, P.H, Zhou, J.H.
登録日2019-08-29
公開日2020-08-26
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.931 Å)
主引用文献Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis
Acs Catalysis, 10, 2020

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件を2025-07-09に公開中

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